Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19368. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,4)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=4/1,23; 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=200,44=3,71=1,101=1,102=4/23(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=200,44=3,71=1,101=1,102=4/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96989 -0.13438 -0.40068 C -0.96987 -0.1344 0.40068 C -0.68882 1.22532 0.09637 C 0.6888 1.22533 -0.09636 H 0.51545 -0.61454 -1.26873 H -0.51542 -0.61456 1.26872 H -1.39949 2.00862 -0.07061 H 1.39946 2.00864 0.07062 C -2.18262 -0.81987 -0.12968 H -2.01634 -1.89755 -0.25493 H -3.03597 -0.69993 0.55431 H -2.49406 -0.42301 -1.10488 C 2.18263 -0.81986 0.12968 H 2.01578 -1.89728 0.25638 H 3.03557 -0.70129 -0.55505 H 2.49498 -0.422 1.10418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969888 -0.134381 -0.400681 2 6 0 -0.969873 -0.134402 0.400677 3 6 0 -0.688816 1.225322 0.096366 4 6 0 0.688801 1.225333 -0.096363 5 1 0 0.515454 -0.614541 -1.268734 6 1 0 -0.515419 -0.614558 1.268719 7 1 0 -1.399490 2.008619 -0.070606 8 1 0 1.399463 2.008641 0.070617 9 6 0 -2.182621 -0.819868 -0.129678 10 1 0 -2.016340 -1.897545 -0.254934 11 1 0 -3.035972 -0.699926 0.554307 12 1 0 -2.494064 -0.423007 -1.104878 13 6 0 2.182627 -0.819857 0.129680 14 1 0 2.015778 -1.897283 0.256377 15 1 0 3.035570 -0.701290 -0.555050 16 1 0 2.494983 -0.421996 1.104179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098773 0.000000 3 C 2.201624 1.421424 0.000000 4 C 1.421422 2.201619 1.391033 0.000000 5 H 1.091137 2.285533 2.588216 2.188524 0.000000 6 H 2.285520 1.091135 2.188524 2.588203 2.738862 7 H 3.211752 2.235893 1.070743 2.230507 3.461718 8 H 2.235889 3.211748 2.230507 1.070745 3.075129 9 C 3.237537 1.490603 2.542706 3.525482 2.935850 10 H 3.470958 2.152578 3.411456 4.134646 3.013946 11 H 4.156772 2.147600 3.070086 4.243104 3.992918 12 H 3.546570 2.161746 2.723765 3.723541 3.020055 13 C 1.490603 3.237521 3.525486 2.542718 2.185677 14 H 2.152541 3.470257 4.134138 3.411162 2.494466 15 H 2.147617 4.156723 4.243492 3.070765 2.620659 16 H 2.161768 3.547232 3.723697 2.723470 3.096179 6 7 8 9 10 6 H 0.000000 7 H 3.075131 0.000000 8 H 3.461704 2.802513 0.000000 9 C 2.185687 2.935494 4.568578 0.000000 10 H 2.494061 3.958863 5.199229 1.097600 0.000000 11 H 2.621232 3.225648 5.219519 1.100195 1.768845 12 H 3.096077 2.860178 4.738592 1.097957 1.767735 13 C 2.935815 4.568583 2.935513 4.372946 4.352087 14 H 3.012836 5.198754 3.958610 4.351599 4.064408 15 H 3.992891 5.219966 3.226768 5.236843 5.200278 16 H 3.021039 4.738663 2.859442 4.853935 4.937253 11 12 13 14 15 11 H 0.000000 12 H 1.767270 0.000000 13 C 5.237219 4.853150 0.000000 14 H 5.200250 4.936110 1.097605 0.000000 15 H 6.172058 5.563866 1.100193 1.768838 0.000000 16 H 5.565166 5.456237 1.097956 1.767732 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): 6.2473918 2.4891233 1.9282981 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 140.9695006376 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) = 0.832198984060E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.43D-03 Max=2.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=3.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.17D-05 Max=6.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.40D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.53D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.58D-07 Max=4.69D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=9.53D-08 Max=7.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=9.34D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.40D-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 -- -1.07985 -0.97277 -0.93260 -0.78801 -0.75196 Alpha occ. eigenvalues -- -0.67207 -0.57185 -0.56521 -0.54172 -0.51769 Alpha occ. eigenvalues -- -0.51436 -0.49179 -0.45866 -0.45386 -0.44042 Alpha occ. eigenvalues -- -0.34434 -0.31504 Alpha virt. eigenvalues -- 0.02741 0.05025 0.16248 0.17244 0.18474 Alpha virt. eigenvalues -- 0.18954 0.20819 0.20881 0.21113 0.21205 Alpha virt. eigenvalues -- 0.22303 0.22492 0.23325 0.24319 0.24665 Alpha virt. eigenvalues -- 0.24926 0.25083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066377 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066376 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211003 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857744 7 H 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847716 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847716 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.498216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842723 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839465 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.498214 0.000000 0.000000 0.000000 14 H 0.000000 0.842709 0.000000 0.000000 15 H 0.000000 0.000000 0.836767 0.000000 16 H 0.000000 0.000000 0.000000 0.839466 Mulliken charges: 1 1 C -0.066377 2 C -0.066376 3 C -0.211010 4 C -0.211003 5 H 0.142255 6 H 0.142256 7 H 0.152284 8 H 0.152284 9 C -0.498216 10 H 0.157277 11 H 0.163246 12 H 0.160535 13 C -0.498214 14 H 0.157291 15 H 0.163233 16 H 0.160534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075879 2 C 0.075880 3 C -0.058725 4 C -0.058719 9 C -0.017158 13 C -0.017157 APT charges: 1 1 C -0.066377 2 C -0.066376 3 C -0.211010 4 C -0.211003 5 H 0.142255 6 H 0.142256 7 H 0.152284 8 H 0.152284 9 C -0.498216 10 H 0.157277 11 H 0.163246 12 H 0.160535 13 C -0.498214 14 H 0.157291 15 H 0.163233 16 H 0.160534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.075879 2 C 0.075880 3 C -0.058725 4 C -0.058719 9 C -0.017158 13 C -0.017157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.2180 Z= 0.0000 Tot= 1.2180 N-N= 1.409695006376D+02 E-N=-2.399798434415D+02 KE=-2.096832765576D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.515 -0.001 39.118 -6.965 0.000 19.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000492 -0.000002782 -0.000007973 2 6 0.000000268 -0.000001968 0.000006941 3 6 -0.000001384 0.000001664 -0.000004057 4 6 0.000002103 0.000003327 0.000004548 5 1 0.000000022 0.000000090 0.000000367 6 1 -0.000000825 0.000000408 0.000000638 7 1 -0.000001200 -0.000000489 -0.000000557 8 1 0.000000791 -0.000000457 0.000000391 9 6 0.000003034 0.000000196 -0.000002167 10 1 0.000000073 0.000000064 0.000000040 11 1 0.000000042 0.000000029 0.000000503 12 1 -0.000000113 -0.000000041 0.000000049 13 6 -0.000002139 -0.000000052 0.000001510 14 1 0.000000043 -0.000000014 -0.000000097 15 1 -0.000000090 0.000000292 -0.000000024 16 1 -0.000000134 -0.000000268 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007973 RMS 0.000002075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 4 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1865 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 0.956679 -0.179741 -0.396630 2 6 0 -0.956665 -0.179762 0.396626 3 6 0 -0.685164 1.191156 0.098834 4 6 0 0.685148 1.191167 -0.098832 5 1 0 0.526741 -0.643311 -1.286461 6 1 0 -0.526708 -0.643328 1.286448 7 1 0 -1.401150 1.972748 -0.051074 8 1 0 1.401122 1.972771 0.051084 9 6 0 -2.176522 -0.859791 -0.131639 10 1 0 -2.016440 -1.938261 -0.256794 11 1 0 -3.026710 -0.734816 0.555385 12 1 0 -2.489253 -0.461681 -1.105654 13 6 0 2.176528 -0.859780 0.131640 14 1 0 2.015884 -1.938003 0.258237 15 1 0 3.026313 -0.736178 -0.556125 16 1 0 2.490162 -0.460667 1.104954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.071265 0.000000 3 C 2.195562 1.428918 0.000000 4 C 1.428916 2.195558 1.384495 0.000000 5 H 1.091578 2.290885 2.598659 2.191088 0.000000 6 H 2.290874 1.091576 2.191088 2.598647 2.780219 7 H 3.211226 2.243056 1.070511 2.228405 3.476595 8 H 2.243052 3.211223 2.228405 1.070513 3.065527 9 C 3.217085 1.493170 2.546301 3.520889 2.947560 10 H 3.457077 2.154623 3.419359 4.137251 3.033954 11 H 4.133017 2.149040 3.066047 4.232647 4.003471 12 H 3.529399 2.164522 2.727160 3.717852 3.026863 13 C 1.493169 3.217070 3.520894 2.546314 2.186245 14 H 2.154589 3.456387 4.136751 3.419073 2.505966 15 H 2.149057 4.132971 4.233043 3.066730 2.605739 16 H 2.164542 3.530049 3.717995 2.726853 3.099556 6 7 8 9 10 6 H 0.000000 7 H 3.065529 0.000000 8 H 3.476582 2.804133 0.000000 9 C 2.186255 2.937851 4.566873 0.000000 10 H 2.505543 3.964454 5.202950 1.097446 0.000000 11 H 2.606306 3.215765 5.214503 1.100199 1.768773 12 H 3.099473 2.867500 4.732824 1.097724 1.767598 13 C 2.947527 4.566878 2.937871 4.361005 4.346836 14 H 3.032849 5.202477 3.964215 4.346357 4.065082 15 H 4.003456 5.214958 3.216886 5.221587 5.192684 16 H 3.027839 4.732886 2.866752 4.844213 4.934278 11 12 13 14 15 11 H 0.000000 12 H 1.767064 0.000000 13 C 5.221959 4.843438 0.000000 14 H 5.192659 4.933152 1.097451 0.000000 15 H 6.154230 5.549667 1.100197 1.768767 0.000000 16 H 5.550950 5.448061 1.097723 1.767595 1.767073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2158299 2.5071048 1.9366772 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 141.0137918804 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= -0.000001 -0.073586 0.000000 Rot= 1.000000 0.000000 -0.000078 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) = 0.829465126203E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.35D-03 Max=2.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.57D-04 Max=3.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.79D-05 Max=7.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.50D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.67D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.93D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=9.85D-08 Max=8.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=8.96D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=8.83D-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 -0.004943732 -0.002218714 0.001285665 2 6 0.004943490 -0.002217807 -0.001286635 3 6 0.001025212 0.001857180 0.000874058 4 6 -0.001024533 0.001858850 -0.000873663 5 1 0.000479879 0.000422553 -0.000317250 6 1 -0.000480743 0.000422880 0.000318275 7 1 0.000009706 0.000046598 0.000602070 8 1 -0.000010119 0.000046632 -0.000602256 9 6 0.002116196 -0.000226065 -0.000662996 10 1 0.000000089 -0.000028918 -0.000051279 11 1 0.000282864 0.000126030 0.000019850 12 1 0.000147195 0.000020083 -0.000021062 13 6 -0.002115299 -0.000226532 0.000662326 14 1 0.000000230 -0.000029110 0.000051198 15 1 -0.000282708 0.000126382 -0.000019262 16 1 -0.000147729 0.000019959 0.000020960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943732 RMS 0.001326723 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 = 0.000000654 at pt 48 Maximum DWI gradient std dev = 0.031745986 at pt 41 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 = 0.18651 NET REACTION COORDINATE UP TO THIS POINT = 0.18651 # 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 0.943245 -0.185769 -0.392555 2 6 0 -0.943232 -0.185789 0.392552 3 6 0 -0.681818 1.196262 0.101209 4 6 0 0.681803 1.196274 -0.101207 5 1 0 0.539187 -0.632367 -1.303149 6 1 0 -0.539171 -0.632373 1.303150 7 1 0 -1.402562 1.975959 -0.031631 8 1 0 1.402532 1.975985 0.031634 9 6 0 -2.170589 -0.860373 -0.133518 10 1 0 -2.016503 -1.939545 -0.258559 11 1 0 -3.017573 -0.730468 0.556405 12 1 0 -2.484467 -0.461013 -1.106376 13 6 0 2.170595 -0.860363 0.133518 14 1 0 2.015960 -1.939294 0.259991 15 1 0 3.017187 -0.731816 -0.557135 16 1 0 2.485358 -0.460002 1.105678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.043328 0.000000 3 C 2.189668 1.436413 0.000000 4 C 1.436412 2.189666 1.378563 0.000000 5 H 1.091739 2.296171 2.609015 2.192928 0.000000 6 H 2.296177 1.091738 2.192925 2.609013 2.820576 7 H 3.210319 2.250348 1.070068 2.226505 3.491491 8 H 2.250347 3.210317 2.226505 1.070068 3.054588 9 C 3.196585 1.496068 2.549762 3.516672 2.960221 10 H 3.442934 2.156737 3.426967 4.139925 3.054740 11 H 4.109173 2.150909 3.061902 4.222579 4.014736 12 H 3.512052 2.167473 2.730268 3.712443 3.034891 13 C 1.496068 3.196572 3.516677 2.549776 2.185746 14 H 2.156706 3.442262 4.139436 3.426693 2.516411 15 H 2.150928 4.109133 4.222978 3.062584 2.589771 16 H 2.167491 3.512688 3.712570 2.729951 3.101570 6 7 8 9 10 6 H 0.000000 7 H 3.054583 0.000000 8 H 3.491489 2.805807 0.000000 9 C 2.185755 2.940242 4.565019 0.000000 10 H 2.515977 3.969835 5.206283 1.097265 0.000000 11 H 2.590314 3.206056 5.209376 1.100114 1.768664 12 H 3.101509 2.874792 4.726816 1.097479 1.767439 13 C 2.960212 4.565025 2.940268 4.349390 4.341676 14 H 3.053673 5.205818 3.969616 4.341211 4.065667 15 H 4.014753 5.209835 3.207171 5.206631 5.185151 16 H 3.035867 4.726870 2.874042 4.834641 4.931221 11 12 13 14 15 11 H 0.000000 12 H 1.766818 0.000000 13 C 5.206995 4.833883 0.000000 14 H 5.185130 4.930123 1.097269 0.000000 15 H 6.136636 5.535630 1.100111 1.768659 0.000000 16 H 5.536886 5.439885 1.097478 1.767435 1.766825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1851334 2.5249902 1.9449170 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 141.0593465089 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000729 0.000000 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) = 0.821216999617E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=9.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.28D-03 Max=2.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.59D-04 Max=3.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.17D-05 Max=7.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.57D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=9.26D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.39D-08 Max=8.21D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=7.92D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009787519 -0.004297879 0.002779439 2 6 0.009787296 -0.004297428 -0.002778539 3 6 0.002102358 0.003607323 0.001751547 4 6 -0.002102340 0.003607316 -0.001751960 5 1 0.000841663 0.000744591 -0.000779788 6 1 -0.000841985 0.000744824 0.000779681 7 1 -0.000032191 0.000137814 0.001183172 8 1 0.000032174 0.000137802 -0.001183299 9 6 0.004267168 -0.000426219 -0.001322238 10 1 -0.000001147 -0.000067084 -0.000103286 11 1 0.000560944 0.000259391 0.000050881 12 1 0.000294190 0.000041852 -0.000042000 13 6 -0.004266921 -0.000426640 0.001321974 14 1 0.000001685 -0.000067362 0.000102994 15 1 -0.000560503 0.000259805 -0.000050593 16 1 -0.000294871 0.000041894 0.000042016 ------------------------------------------------------------------- Cartesian Forces: Max 0.009787519 RMS 0.002633168 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 = 0.000000978 at pt 17 Maximum DWI gradient std dev = 0.018272592 at pt 15 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 0.37295 # 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 0.929636 -0.191700 -0.388448 2 6 0 -0.929624 -0.191718 0.388445 3 6 0 -0.678726 1.201273 0.103642 4 6 0 0.678710 1.201285 -0.103640 5 1 0 0.551802 -0.621398 -1.318731 6 1 0 -0.551789 -0.621403 1.318734 7 1 0 -1.403859 1.978964 -0.012129 8 1 0 1.403829 1.978990 0.012131 9 6 0 -2.164583 -0.860949 -0.135381 10 1 0 -2.016464 -1.940777 -0.260286 11 1 0 -3.008325 -0.726096 0.557375 12 1 0 -2.479540 -0.460320 -1.107093 13 6 0 2.164590 -0.860940 0.135381 14 1 0 2.015930 -1.940531 0.261714 15 1 0 3.007947 -0.727438 -0.558101 16 1 0 2.480420 -0.459308 1.106394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.015046 0.000000 3 C 2.183885 1.443776 0.000000 4 C 1.443775 2.183883 1.373171 0.000000 5 H 1.092166 2.300804 2.619060 2.194248 0.000000 6 H 2.300812 1.092165 2.194245 2.619059 2.859045 7 H 3.209143 2.257702 1.069591 2.224917 3.506238 8 H 2.257701 3.209142 2.224916 1.069591 3.042887 9 C 3.175867 1.499129 2.552972 3.512568 2.972617 10 H 3.428587 2.159000 3.434308 4.142591 3.075233 11 H 4.085058 2.152927 3.057394 4.212597 4.025573 12 H 3.494437 2.170489 2.733075 3.707073 3.042987 13 C 1.499129 3.175855 3.512573 2.552987 2.184698 14 H 2.158971 3.427928 4.142112 3.434043 2.526181 15 H 2.152945 4.085023 4.213002 3.058080 2.573412 16 H 2.170506 3.495061 3.707188 2.732748 3.102753 6 7 8 9 10 6 H 0.000000 7 H 3.042882 0.000000 8 H 3.506237 2.807792 0.000000 9 C 2.184705 2.942618 4.562957 0.000000 10 H 2.525732 3.975077 5.209337 1.097073 0.000000 11 H 2.573946 3.196247 5.204026 1.099999 1.768561 12 H 3.102709 2.882038 4.720535 1.097236 1.767279 13 C 2.972611 4.562964 2.942644 4.337631 4.336336 14 H 3.074178 5.208876 3.974872 4.335881 4.066040 15 H 4.025603 5.204491 3.197360 5.191491 5.177412 16 H 3.043954 4.720581 2.881277 4.824870 4.927934 11 12 13 14 15 11 H 0.000000 12 H 1.766552 0.000000 13 C 5.191850 4.824124 0.000000 14 H 5.177394 4.926855 1.097077 0.000000 15 H 6.118809 5.521345 1.099996 1.768556 0.000000 16 H 5.522583 5.431457 1.097235 1.767275 1.766557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1553537 2.5431548 1.9532583 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 141.1084186832 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000726 0.000000 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) = 0.807712821865E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.18D-03 Max=2.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=3.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.21D-05 Max=7.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.58D-05 Max=1.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.80D-07 Max=4.58D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=8.29D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=7.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=5.82D-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 -0.014370009 -0.006122433 0.004162915 2 6 0.014369663 -0.006121783 -0.004162202 3 6 0.002905009 0.005146781 0.002608841 4 6 -0.002905084 0.005146691 -0.002609371 5 1 0.001164322 0.001025406 -0.001135452 6 1 -0.001164546 0.001025498 0.001135551 7 1 -0.000066129 0.000206819 0.001718072 8 1 0.000066131 0.000206812 -0.001718191 9 6 0.006340619 -0.000604409 -0.001925974 10 1 0.000008788 -0.000098354 -0.000148729 11 1 0.000825728 0.000382843 0.000074908 12 1 0.000442623 0.000063211 -0.000062062 13 6 -0.006340379 -0.000605005 0.001925759 14 1 -0.000008065 -0.000098758 0.000148432 15 1 -0.000825110 0.000383331 -0.000074538 16 1 -0.000443560 0.000063350 0.000062040 ------------------------------------------------------------------- Cartesian Forces: Max 0.014370009 RMS 0.003846411 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 = 0.000001685 at pt 18 Maximum DWI gradient std dev = 0.010323066 at pt 16 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 0.55941 # 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 0.915838 -0.197495 -0.384316 2 6 0 -0.915825 -0.197513 0.384315 3 6 0 -0.675900 1.206166 0.106166 4 6 0 0.675885 1.206178 -0.106165 5 1 0 0.564224 -0.610607 -1.333028 6 1 0 -0.564214 -0.610611 1.333032 7 1 0 -1.405078 1.981717 0.007415 8 1 0 1.405048 1.981743 -0.007414 9 6 0 -2.158417 -0.861517 -0.137243 10 1 0 -2.016263 -1.941959 -0.261984 11 1 0 -2.998886 -0.721681 0.558281 12 1 0 -2.474384 -0.459594 -1.107823 13 6 0 2.158424 -0.861509 0.137243 14 1 0 2.015736 -1.941717 0.263410 15 1 0 2.998515 -0.723018 -0.559003 16 1 0 2.475254 -0.458580 1.107124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.986399 0.000000 3 C 2.178180 1.450947 0.000000 4 C 1.450946 2.178178 1.368359 0.000000 5 H 1.092862 2.304443 2.628659 2.195078 0.000000 6 H 2.304452 1.092861 2.195075 2.628660 2.895038 7 H 3.207657 2.265053 1.069079 2.223683 3.520664 8 H 2.265052 3.207657 2.223683 1.069080 3.030596 9 C 3.154839 1.502317 2.555860 3.508503 2.984230 10 H 3.413991 2.161425 3.441337 4.145203 3.094923 11 H 4.060581 2.155031 3.052420 4.202627 4.035485 12 H 3.476458 2.173537 2.735520 3.701663 3.050682 13 C 1.502318 3.154828 3.508509 2.555875 2.183145 14 H 2.161397 3.413345 4.144732 3.441081 2.535223 15 H 2.155049 4.060549 4.203038 3.053109 2.556858 16 H 2.173554 3.477071 3.701765 2.735181 3.103141 6 7 8 9 10 6 H 0.000000 7 H 3.030590 0.000000 8 H 3.520665 2.810165 0.000000 9 C 2.183151 2.944898 4.560621 0.000000 10 H 2.534761 3.980119 5.212064 1.096869 0.000000 11 H 2.557383 3.186226 5.198380 1.099862 1.768462 12 H 3.103116 2.889146 4.713917 1.096997 1.767123 13 C 2.984228 4.560628 2.944924 4.325558 4.330677 14 H 3.093878 5.211606 3.979928 4.330232 4.066087 15 H 4.035525 5.198851 3.187337 5.176003 5.169336 16 H 3.051640 4.713956 2.888375 4.814739 4.924286 11 12 13 14 15 11 H 0.000000 12 H 1.766265 0.000000 13 C 5.176357 4.814003 0.000000 14 H 5.169321 4.923225 1.096872 0.000000 15 H 6.100585 5.506652 1.099859 1.768458 0.000000 16 H 5.507872 5.422628 1.096997 1.767118 1.766269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1266458 2.5617661 1.9618062 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 141.1629685703 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000713 0.000000 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.789546878532E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.53D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.11D-03 Max=2.24D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.38D-04 Max=2.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.92D-05 Max=6.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.45D-07 Max=4.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=7.27D-08 Max=4.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.31D-09 Max=4.41D-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 -0.018423720 -0.007554667 0.005356794 2 6 0.018423332 -0.007553899 -0.005356068 3 6 0.003404214 0.006365153 0.003440639 4 6 -0.003404336 0.006365045 -0.003441255 5 1 0.001403155 0.001239788 -0.001353562 6 1 -0.001403388 0.001239859 0.001353648 7 1 -0.000092490 0.000248310 0.002178505 8 1 0.000092492 0.000248300 -0.002178622 9 6 0.008304681 -0.000752248 -0.002456971 10 1 0.000032419 -0.000122074 -0.000186257 11 1 0.001069313 0.000491932 0.000090100 12 1 0.000590182 0.000083685 -0.000081455 13 6 -0.008304427 -0.000753003 0.002456802 14 1 -0.000031538 -0.000122580 0.000185950 15 1 -0.001068543 0.000492494 -0.000089658 16 1 -0.000591345 0.000083905 0.000081412 ------------------------------------------------------------------- Cartesian Forces: Max 0.018423720 RMS 0.004901777 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 = 0.000002092 at pt 14 Maximum DWI gradient std dev = 0.007210307 at pt 16 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 0.74587 # 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 0.901857 -0.203120 -0.380169 2 6 0 -0.901845 -0.203137 0.380168 3 6 0 -0.673338 1.210924 0.108816 4 6 0 0.673322 1.210936 -0.108815 5 1 0 0.576121 -0.600172 -1.345903 6 1 0 -0.576112 -0.600175 1.345908 7 1 0 -1.406242 1.984182 0.027002 8 1 0 1.406212 1.984208 -0.027002 9 6 0 -2.152012 -0.862078 -0.139121 10 1 0 -2.015839 -1.943093 -0.263660 11 1 0 -2.989186 -0.717211 0.559106 12 1 0 -2.468919 -0.458832 -1.108583 13 6 0 2.152019 -0.862070 0.139120 14 1 0 2.015320 -1.942856 0.265083 15 1 0 2.988821 -0.718543 -0.559824 16 1 0 2.469778 -0.457816 1.107884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.957409 0.000000 3 C 2.172525 1.457882 0.000000 4 C 1.457881 2.172524 1.364132 0.000000 5 H 1.093799 2.306803 2.637693 2.195438 0.000000 6 H 2.306814 1.093798 2.195435 2.637695 2.928052 7 H 3.205838 2.272336 1.068536 2.222823 3.534617 8 H 2.272335 3.205838 2.222823 1.068537 3.017876 9 C 3.133439 1.505583 2.558376 3.504400 2.994599 10 H 3.399122 2.164011 3.448024 4.147706 3.113349 11 H 4.035683 2.157147 3.046903 4.192593 4.044029 12 H 3.458049 2.176576 2.737565 3.696125 3.057542 13 C 1.505584 3.133429 3.504406 2.558392 2.181133 14 H 2.163985 3.398487 4.147244 3.447777 2.543496 15 H 2.157164 4.035655 4.193010 3.047595 2.540287 16 H 2.176592 3.458652 3.696215 2.737215 3.102785 6 7 8 9 10 6 H 0.000000 7 H 3.017869 0.000000 8 H 3.534619 2.812972 0.000000 9 C 2.181138 2.947027 4.557946 0.000000 10 H 2.543020 3.984919 5.214416 1.096652 0.000000 11 H 2.540803 3.175905 5.192370 1.099713 1.768371 12 H 3.102777 2.896059 4.706899 1.096766 1.766976 13 C 2.994599 4.557954 2.947054 4.313015 4.324567 14 H 3.112314 5.213962 3.984741 4.324132 4.065687 15 H 4.044079 5.192848 3.177014 5.160015 5.160801 16 H 3.058491 4.706930 2.895276 4.804101 4.920157 11 12 13 14 15 11 H 0.000000 12 H 1.765963 0.000000 13 C 5.160364 4.803376 0.000000 14 H 5.160788 4.919114 1.096655 0.000000 15 H 6.081824 5.491403 1.099710 1.768366 0.000000 16 H 5.492607 5.413266 1.096766 1.766972 1.765966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0991177 2.5809790 1.9706552 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 141.2248268776 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000693 0.000000 Rot= 1.000000 0.000000 -0.000062 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) = 0.767520923498E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=1.52D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.03D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.16D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.50D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.68D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.01D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=6.34D-08 Max=3.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.32D-09 Max=4.84D-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 -0.021768321 -0.008541471 0.006305834 2 6 0.021767885 -0.008540616 -0.006305105 3 6 0.003635102 0.007227833 0.004233080 4 6 -0.003635243 0.007227731 -0.004233766 5 1 0.001530063 0.001370836 -0.001434920 6 1 -0.001530305 0.001370897 0.001434990 7 1 -0.000111995 0.000261326 0.002548463 8 1 0.000111996 0.000261306 -0.002548583 9 6 0.010132088 -0.000865656 -0.002909822 10 1 0.000071097 -0.000138343 -0.000215298 11 1 0.001285777 0.000583209 0.000095515 12 1 0.000734375 0.000102152 -0.000100679 13 6 -0.010131825 -0.000866547 0.002909707 14 1 -0.000070087 -0.000138931 0.000214975 15 1 -0.001284883 0.000583842 -0.000095018 16 1 -0.000735724 0.000102430 0.000100628 ------------------------------------------------------------------- Cartesian Forces: Max 0.021768321 RMS 0.005763744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002239 at pt 28 Maximum DWI gradient std dev = 0.005490417 at pt 24 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 0.93232 # 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 0.887719 -0.208546 -0.376025 2 6 0 -0.887707 -0.208562 0.376024 3 6 0 -0.671020 1.215536 0.111624 4 6 0 0.671004 1.215548 -0.111623 5 1 0 0.587176 -0.590273 -1.357274 6 1 0 -0.587170 -0.590276 1.357279 7 1 0 -1.407364 1.986332 0.046625 8 1 0 1.407334 1.986358 -0.046626 9 6 0 -2.145296 -0.862632 -0.141028 10 1 0 -2.015128 -1.944182 -0.265318 11 1 0 -2.979168 -0.712679 0.559831 12 1 0 -2.463069 -0.458036 -1.109395 13 6 0 2.145304 -0.862624 0.141028 14 1 0 2.014616 -1.943950 0.266738 15 1 0 2.978810 -0.714006 -0.560545 16 1 0 2.463918 -0.457018 1.108696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.928138 0.000000 3 C 2.166905 1.464554 0.000000 4 C 1.464553 2.166904 1.360466 0.000000 5 H 1.094939 2.307662 2.646065 2.195372 0.000000 6 H 2.307674 1.094938 2.195369 2.646068 2.957682 7 H 3.203674 2.279497 1.067967 2.222333 3.547959 8 H 2.279496 3.203673 2.222333 1.067967 3.004909 9 C 3.111629 1.508867 2.560489 3.500178 3.003305 10 H 3.383963 2.166742 3.454349 4.150038 3.130084 11 H 4.010335 2.159195 3.040797 4.182423 4.050812 12 H 3.439165 2.179558 2.739191 3.690372 3.063156 13 C 1.508867 3.111619 3.500185 2.560505 2.178725 14 H 2.166719 3.383341 4.149584 3.454110 2.550969 15 H 2.159213 4.010311 4.182846 3.041492 2.523886 16 H 2.179572 3.439757 3.690450 2.738830 3.101761 6 7 8 9 10 6 H 0.000000 7 H 3.004903 0.000000 8 H 3.547963 2.816242 0.000000 9 C 2.178729 2.948958 4.554869 0.000000 10 H 2.550480 3.989439 5.216341 1.096423 0.000000 11 H 2.524393 3.165218 5.185941 1.099559 1.768288 12 H 3.101768 2.902728 4.699421 1.096545 1.766846 13 C 3.003307 4.554877 2.948985 4.299861 4.317878 14 H 3.129058 5.215890 3.989274 4.317452 4.064716 15 H 4.050873 5.186425 3.166325 5.143399 5.151690 16 H 3.064096 4.699444 2.901935 4.792826 4.915426 11 12 13 14 15 11 H 0.000000 12 H 1.765649 0.000000 13 C 5.143742 4.792112 0.000000 14 H 5.151680 4.914402 1.096425 0.000000 15 H 6.062404 5.475473 1.099556 1.768284 0.000000 16 H 5.476659 5.403251 1.096546 1.766842 1.765650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0728120 2.6009346 1.9798903 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 141.2955569303 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000664 0.000000 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) = 0.742518725195E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.51D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.91D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.43D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.58D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=5.66D-08 Max=2.97D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.09D-09 Max=4.05D-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 -0.024306351 -0.009091859 0.006977164 2 6 0.024305867 -0.009090901 -0.006976425 3 6 0.003664031 0.007750159 0.004972500 4 6 -0.003664189 0.007750016 -0.004973255 5 1 0.001538008 0.001413911 -0.001400683 6 1 -0.001538248 0.001413955 0.001400743 7 1 -0.000125157 0.000248982 0.002823397 8 1 0.000125165 0.000248962 -0.002823517 9 6 0.011799548 -0.000945106 -0.003286134 10 1 0.000125095 -0.000147858 -0.000236073 11 1 0.001470898 0.000654252 0.000090702 12 1 0.000873036 0.000117406 -0.000120419 13 6 -0.011799265 -0.000946083 0.003286068 14 1 -0.000123995 -0.000148510 0.000235724 15 1 -0.001469907 0.000654953 -0.000090170 16 1 -0.000874535 0.000117719 0.000120378 ------------------------------------------------------------------- Cartesian Forces: Max 0.024306351 RMS 0.006419741 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 = 0.000002210 at pt 19 Maximum DWI gradient std dev = 0.004369047 at pt 24 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 1.11878 # 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 0.873468 -0.213748 -0.371911 2 6 0 -0.873456 -0.213765 0.371910 3 6 0 -0.668918 1.219996 0.114617 4 6 0 0.668903 1.220007 -0.114617 5 1 0 0.597112 -0.581078 -1.367114 6 1 0 -0.597107 -0.581081 1.367120 7 1 0 -1.408450 1.988144 0.066278 8 1 0 1.408421 1.988170 -0.066280 9 6 0 -2.138208 -0.863179 -0.142979 10 1 0 -2.014058 -1.945229 -0.266961 11 1 0 -2.968791 -0.708094 0.560428 12 1 0 -2.456761 -0.457212 -1.110281 13 6 0 2.138216 -0.863172 0.142979 14 1 0 2.013555 -1.945002 0.268380 15 1 0 2.968440 -0.709416 -0.561138 16 1 0 2.457600 -0.456192 1.109581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.898687 0.000000 3 C 2.161316 1.470954 0.000000 4 C 1.470953 2.161315 1.357319 0.000000 5 H 1.096236 2.306880 2.653719 2.194951 0.000000 6 H 2.306892 1.096236 2.194949 2.653723 2.983654 7 H 3.201170 2.286489 1.067378 2.222196 3.560589 8 H 2.286488 3.201170 2.222195 1.067378 2.991893 9 C 3.089395 1.512100 2.562184 3.495761 3.009993 10 H 3.368508 2.169585 3.460296 4.152133 3.144750 11 H 3.984543 2.161093 3.034088 4.172058 4.055516 12 H 3.419779 2.182432 2.740398 3.684316 3.067156 13 C 1.512101 3.089386 3.495768 2.562201 2.175996 14 H 2.169564 3.367897 4.151688 3.460066 2.557623 15 H 2.161111 3.984522 4.172487 3.034786 2.507841 16 H 2.182446 3.420360 3.684382 2.740026 3.100166 6 7 8 9 10 6 H 0.000000 7 H 2.991887 0.000000 8 H 3.560593 2.819988 0.000000 9 C 2.175999 2.950658 4.551335 0.000000 10 H 2.557122 3.993649 5.217783 1.096183 0.000000 11 H 2.508340 3.154131 5.179052 1.099409 1.768217 12 H 3.100189 2.909126 4.691424 1.096338 1.766739 13 C 3.009997 4.551343 2.950685 4.285974 4.310484 14 H 3.143734 5.217336 3.993498 4.310068 4.063035 15 H 4.055585 5.179542 3.155236 5.126047 5.141893 16 H 3.068086 4.691439 2.908321 4.780794 4.909972 11 12 13 14 15 11 H 0.000000 12 H 1.765328 0.000000 13 C 5.126385 4.780091 0.000000 14 H 5.141886 4.908966 1.096184 0.000000 15 H 6.042236 5.458752 1.099407 1.768213 0.000000 16 H 5.459921 5.392470 1.096339 1.766734 1.765328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0477025 2.6217553 1.9895840 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 141.3763686812 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000626 0.000000 Rot= 1.000000 0.000000 -0.000060 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) = 0.715415275033E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.50D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.63D-04 Max=2.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.93D-05 Max=5.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.40D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.44D-06 Max=1.89D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.01D-07 Max=2.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=5.02D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.97D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026003566 -0.009252064 0.007353286 2 6 0.026003033 -0.009251031 -0.007352543 3 6 0.003562820 0.007974726 0.005648815 4 6 -0.003562975 0.007974561 -0.005649623 5 1 0.001437105 0.001374695 -0.001282233 6 1 -0.001437339 0.001374734 0.001282279 7 1 -0.000132081 0.000216820 0.003007103 8 1 0.000132089 0.000216792 -0.003007225 9 6 0.013285796 -0.000994317 -0.003591287 10 1 0.000193822 -0.000151707 -0.000249416 11 1 0.001621602 0.000703464 0.000075418 12 1 0.001004326 0.000128265 -0.000141410 13 6 -0.013285497 -0.000995350 0.003591276 14 1 -0.000192663 -0.000152403 0.000249033 15 1 -0.001620547 0.000704228 -0.000074865 16 1 -0.001005927 0.000128586 0.000141393 ------------------------------------------------------------------- Cartesian Forces: Max 0.026003566 RMS 0.006872141 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 = 0.000002087 at pt 19 Maximum DWI gradient std dev = 0.003587581 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 1.30524 # 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 0.859163 -0.218710 -0.367866 2 6 0 -0.859151 -0.218726 0.367867 3 6 0 -0.666998 1.224303 0.117823 4 6 0 0.666983 1.224314 -0.117823 5 1 0 0.605696 -0.572740 -1.375460 6 1 0 -0.605692 -0.572742 1.375466 7 1 0 -1.409499 1.989607 0.085958 8 1 0 1.409470 1.989633 -0.085961 9 6 0 -2.130692 -0.863722 -0.144989 10 1 0 -2.012553 -1.946238 -0.268596 11 1 0 -2.958030 -0.703473 0.560863 12 1 0 -2.449922 -0.456372 -1.111267 13 6 0 2.130699 -0.863716 0.144988 14 1 0 2.012057 -1.946015 0.270011 15 1 0 2.957686 -0.704790 -0.561570 16 1 0 2.450750 -0.455350 1.110568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.869199 0.000000 3 C 2.155770 1.477084 0.000000 4 C 1.477083 2.155770 1.354634 0.000000 5 H 1.097646 2.304407 2.660640 2.194267 0.000000 6 H 2.304419 1.097645 2.194265 2.660644 3.005836 7 H 3.198351 2.293271 1.066777 2.222381 3.572447 8 H 2.293270 3.198351 2.222381 1.066778 2.979029 9 C 3.066748 1.515208 2.563458 3.491077 3.014390 10 H 3.352754 2.172491 3.465857 4.153919 3.157035 11 H 3.958345 2.162757 3.026786 4.161453 4.057903 12 H 3.399878 2.185146 2.741195 3.677871 3.069225 13 C 1.515209 3.066740 3.491084 2.563476 2.173031 14 H 2.172472 3.352154 4.153482 3.465635 2.563457 15 H 2.162775 3.958328 4.161888 3.027487 2.492331 16 H 2.185158 3.400448 3.677925 2.740811 3.098119 6 7 8 9 10 6 H 0.000000 7 H 2.979022 0.000000 8 H 3.572452 2.824207 0.000000 9 C 2.173034 2.952108 4.547292 0.000000 10 H 2.562944 3.997531 5.218685 1.095936 0.000000 11 H 2.492822 3.142636 5.171678 1.099270 1.768161 12 H 3.098156 2.915243 4.682852 1.096146 1.766660 13 C 3.014395 4.547301 2.952136 4.271246 4.302260 14 H 3.156028 5.218241 3.997393 4.301854 4.060490 15 H 4.057981 5.172174 3.143739 5.107875 5.131306 16 H 3.070145 4.682859 2.914427 4.767893 4.903663 11 12 13 14 15 11 H 0.000000 12 H 1.765008 0.000000 13 C 5.108209 4.767200 0.000000 14 H 5.131302 4.902675 1.095937 0.000000 15 H 6.021259 5.441149 1.099268 1.768158 0.000000 16 H 5.442301 5.380812 1.096147 1.766655 1.765007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0236958 2.6435439 1.9997980 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 141.4680918087 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000581 0.000000 Rot= 1.000000 0.000000 -0.000060 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) = 0.687024898307E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0033 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=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.36D-04 Max=2.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.17D-05 Max=5.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=1.35D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.52D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=4.39D-08 Max=2.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.28D-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 -0.026867834 -0.009084555 0.007426006 2 6 0.026867259 -0.009083443 -0.007425260 3 6 0.003393100 0.007953753 0.006256629 4 6 -0.003393252 0.007953531 -0.006257487 5 1 0.001248933 0.001266091 -0.001113115 6 1 -0.001249150 0.001266124 0.001113155 7 1 -0.000132430 0.000171445 0.003108527 8 1 0.000132445 0.000171413 -0.003108650 9 6 0.014569899 -0.001019132 -0.003831931 10 1 0.000275961 -0.000151146 -0.000256542 11 1 0.001735406 0.000729769 0.000049418 12 1 0.001126656 0.000133650 -0.000164338 13 6 -0.014569582 -0.001020175 0.003831970 14 1 -0.000274779 -0.000151869 0.000256114 15 1 -0.001734316 0.000730591 -0.000048860 16 1 -0.001128318 0.000133954 0.000164363 ------------------------------------------------------------------- Cartesian Forces: Max 0.026867834 RMS 0.007131469 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 = 0.000001931 at pt 19 Maximum DWI gradient std dev = 0.003053609 at pt 47 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 1.49169 # 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 0.844880 -0.223414 -0.363947 2 6 0 -0.844869 -0.223430 0.363948 3 6 0 -0.665221 1.228460 0.121272 4 6 0 0.665205 1.228471 -0.121273 5 1 0 0.612755 -0.565384 -1.382401 6 1 0 -0.612753 -0.565387 1.382407 7 1 0 -1.410499 1.990721 0.105675 8 1 0 1.410470 1.990746 -0.105679 9 6 0 -2.122697 -0.864263 -0.147071 10 1 0 -2.010521 -1.947212 -0.270227 11 1 0 -2.946879 -0.698850 0.561089 12 1 0 -2.442474 -0.455533 -1.112387 13 6 0 2.122705 -0.864258 0.147071 14 1 0 2.010033 -1.946994 0.271640 15 1 0 2.946542 -0.700162 -0.561793 16 1 0 2.443292 -0.454508 1.111688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.839859 0.000000 3 C 2.150297 1.482952 0.000000 4 C 1.482952 2.150297 1.352354 0.000000 5 H 1.099124 2.300290 2.666858 2.193425 0.000000 6 H 2.300302 1.099124 2.193422 2.666863 3.024241 7 H 3.195258 2.299806 1.066173 2.222854 3.583518 8 H 2.299805 3.195258 2.222853 1.066174 2.966508 9 C 3.043720 1.518109 2.564320 3.486058 3.016300 10 H 3.336701 2.175396 3.471023 4.155317 3.166695 11 H 3.931814 2.164102 3.018928 4.150583 4.057828 12 H 3.379458 2.187643 2.741601 3.670946 3.069105 13 C 1.518110 3.043713 3.486067 2.564338 2.169921 14 H 2.175380 3.336114 4.154888 3.470810 2.568478 15 H 2.164120 3.931802 4.151023 3.019633 2.477524 16 H 2.187653 3.380017 3.670989 2.741206 3.095745 6 7 8 9 10 6 H 0.000000 7 H 2.966502 0.000000 8 H 3.583524 2.828875 0.000000 9 C 2.169922 2.953310 4.542693 0.000000 10 H 2.567956 4.001080 5.218982 1.095686 0.000000 11 H 2.478007 3.130760 5.163816 1.099149 1.768123 12 H 3.095795 2.921097 4.673641 1.095972 1.766614 13 C 3.016307 4.542703 2.953339 4.255579 4.293074 14 H 3.165698 5.218542 4.000955 4.292677 4.056905 15 H 4.057913 5.164317 3.131860 5.088822 5.119826 16 H 3.070015 4.673641 2.920270 4.754012 4.896357 11 12 13 14 15 11 H 0.000000 12 H 1.764696 0.000000 13 C 5.089150 4.753331 0.000000 14 H 5.119826 4.895386 1.095687 0.000000 15 H 5.999440 5.422591 1.099147 1.768121 0.000000 16 H 5.423726 5.368168 1.095973 1.766609 1.764694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0006333 2.6663840 2.0105837 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 141.5711693844 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000528 0.000000 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) = 0.658079504253E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.09D-04 Max=2.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.46D-05 Max=4.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.09D-06 Max=1.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.08D-07 Max=1.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.77D-08 Max=1.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.23D-09 Max=2.95D-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 -0.026933283 -0.008653504 0.007192942 2 6 0.026932675 -0.008652351 -0.007192199 3 6 0.003200481 0.007737885 0.006794889 4 6 -0.003200606 0.007737630 -0.006795784 5 1 0.001000901 0.001105067 -0.000923698 6 1 -0.001001102 0.001105106 0.000923729 7 1 -0.000125527 0.000119569 0.003139175 8 1 0.000125544 0.000119523 -0.003139303 9 6 0.015630306 -0.001026839 -0.004014482 10 1 0.000369540 -0.000147443 -0.000258880 11 1 0.001810007 0.000732473 0.000012405 12 1 0.001238578 0.000132656 -0.000189791 13 6 -0.015629982 -0.001027870 0.004014582 14 1 -0.000368366 -0.000148173 0.000258397 15 1 -0.001808912 0.000733353 -0.000011853 16 1 -0.001240253 0.000132918 0.000189871 ------------------------------------------------------------------- Cartesian Forces: Max 0.026933283 RMS 0.007212100 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 = 0.000001775 at pt 29 Maximum DWI gradient std dev = 0.002630757 at pt 47 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 1.67813 # 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 0.830711 -0.227847 -0.360224 2 6 0 -0.830701 -0.227861 0.360225 3 6 0 -0.663546 1.232471 0.125002 4 6 0 0.663530 1.232482 -0.125004 5 1 0 0.618177 -0.559111 -1.388074 6 1 0 -0.618175 -0.559114 1.388081 7 1 0 -1.411427 1.991498 0.125460 8 1 0 1.411398 1.991523 -0.125464 9 6 0 -2.114178 -0.864808 -0.149243 10 1 0 -2.007862 -1.948158 -0.271868 11 1 0 -2.935350 -0.694271 0.561044 12 1 0 -2.434331 -0.454718 -1.113681 13 6 0 2.114186 -0.864803 0.149242 14 1 0 2.007381 -1.947944 0.273277 15 1 0 2.935020 -0.695578 -0.561744 16 1 0 2.435139 -0.453692 1.112983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.810894 0.000000 3 C 2.144942 1.488570 0.000000 4 C 1.488569 2.144942 1.350420 0.000000 5 H 1.100629 2.294673 2.672448 2.192536 0.000000 6 H 2.294686 1.100629 2.192534 2.672454 3.039014 7 H 3.191953 2.306060 1.065574 2.223574 3.593840 8 H 2.306059 3.191953 2.223574 1.065574 2.954508 9 C 3.020365 1.520714 2.564785 3.480643 3.015612 10 H 3.320358 2.178226 3.475787 4.156246 3.173555 11 H 3.905062 2.165044 3.010576 4.139442 4.055229 12 H 3.358522 2.189862 2.741647 3.663451 3.066593 13 C 1.520716 3.020359 3.480652 2.564804 2.166757 14 H 2.178213 3.319782 4.155824 3.475583 2.572710 15 H 2.165063 3.905053 4.139888 3.011283 2.463577 16 H 2.189870 3.359070 3.663482 2.741239 3.093178 6 7 8 9 10 6 H 0.000000 7 H 2.954502 0.000000 8 H 3.593846 2.833955 0.000000 9 C 2.166757 2.954286 4.537497 0.000000 10 H 2.572179 4.004309 5.218607 1.095439 0.000000 11 H 2.464053 3.118563 5.155483 1.099051 1.768108 12 H 3.093241 2.926735 4.663722 1.095817 1.766603 13 C 3.015621 4.537507 2.954314 4.238886 4.282788 14 H 3.172567 5.218170 4.004197 4.282401 4.052081 15 H 4.055323 5.155990 3.119660 5.068846 5.107355 16 H 3.067494 4.663714 2.925897 4.739041 4.887893 11 12 13 14 15 11 H 0.000000 12 H 1.764401 0.000000 13 C 5.069169 4.738371 0.000000 14 H 5.107357 4.886940 1.095439 0.000000 15 H 5.976781 5.403016 1.099049 1.768106 0.000000 16 H 5.404134 5.354416 1.095819 1.766599 1.764398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9782939 2.6903403 2.0219844 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 141.6856578826 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000469 0.000000 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) = 0.629224444765E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0030 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=1.60D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.85D-04 Max=1.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.81D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.09D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.90D-06 Max=1.29D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.69D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.19D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-09 Max=2.44D-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 -0.026251723 -0.008016936 0.006657259 2 6 0.026251095 -0.008015753 -0.006656526 3 6 0.003014695 0.007371003 0.007265693 4 6 -0.003014791 0.007370700 -0.007266621 5 1 0.000721634 0.000910050 -0.000738298 6 1 -0.000721817 0.000910098 0.000738328 7 1 -0.000110445 0.000067387 0.003111304 8 1 0.000110468 0.000067332 -0.003111435 9 6 0.016444364 -0.001025637 -0.004144447 10 1 0.000472058 -0.000141844 -0.000257928 11 1 0.001843138 0.000711224 -0.000035968 12 1 0.001338660 0.000124606 -0.000218187 13 6 -0.016444039 -0.001026622 0.004144601 14 1 -0.000470928 -0.000142564 0.000257380 15 1 -0.001842065 0.000712158 0.000036505 16 1 -0.001340304 0.000124801 0.000218340 ------------------------------------------------------------------- Cartesian Forces: Max 0.026251723 RMS 0.007130423 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= -0.0010227671 Current lowest Hessian eigenvalue = 0.0000749482 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001633 at pt 29 Maximum DWI gradient std dev = 0.002308836 at pt 47 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 1.86457 # 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 0.816769 -0.231990 -0.356791 2 6 0 -0.816759 -0.232004 0.356792 3 6 0 -0.661933 1.236340 0.129057 4 6 0 0.661917 1.236352 -0.129060 5 1 0 0.621903 -0.553990 -1.392654 6 1 0 -0.621904 -0.553992 1.392661 7 1 0 -1.412246 1.991963 0.145366 8 1 0 1.412216 1.991987 -0.145371 9 6 0 -2.105092 -0.865364 -0.151521 10 1 0 -2.004458 -1.949085 -0.273533 11 1 0 -2.923480 -0.689804 0.560645 12 1 0 -2.425394 -0.453960 -1.115199 13 6 0 2.105100 -0.865359 0.151521 14 1 0 2.003983 -1.948876 0.274938 15 1 0 2.923157 -0.691104 -0.561341 16 1 0 2.426191 -0.452934 1.114502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.782586 0.000000 3 C 2.139767 1.493944 0.000000 4 C 1.493943 2.139767 1.348779 0.000000 5 H 1.102121 2.287791 2.677523 2.191711 0.000000 6 H 2.287804 1.102121 2.191709 2.677529 3.050416 7 H 3.188516 2.311997 1.064988 2.224502 3.603491 8 H 2.311997 3.188516 2.224502 1.064988 2.943181 9 C 2.996760 1.522935 2.564877 3.474774 3.012287 10 H 3.303735 2.180895 3.480141 4.156613 3.177498 11 H 3.878240 2.165505 3.001815 4.128055 4.050132 12 H 3.337076 2.191742 2.741366 3.655286 3.061537 13 C 1.522936 2.996754 3.474784 2.564896 2.163631 14 H 2.180884 3.303170 4.156199 3.479947 2.576182 15 H 2.165525 3.878235 4.128506 3.002525 2.450643 16 H 2.191748 3.337613 3.655306 2.740947 3.090550 6 7 8 9 10 6 H 0.000000 7 H 2.943174 0.000000 8 H 3.603499 2.839386 0.000000 9 C 2.163631 2.955080 4.531661 0.000000 10 H 2.575644 4.007249 5.217484 1.095200 0.000000 11 H 2.451112 3.106148 5.146720 1.098982 1.768118 12 H 3.090623 2.932241 4.653008 1.095684 1.766631 13 C 3.012296 4.531672 2.955108 4.221084 4.271253 14 H 3.176521 5.217051 4.007150 4.270874 4.045791 15 H 4.050232 5.147232 3.107242 5.047931 5.093794 16 H 3.062428 4.652992 2.931393 4.722864 4.878090 11 12 13 14 15 11 H 0.000000 12 H 1.764133 0.000000 13 C 5.048249 4.722204 0.000000 14 H 5.093799 4.877155 1.095200 0.000000 15 H 5.953320 5.382378 1.098979 1.768116 0.000000 16 H 5.383479 5.339424 1.095686 1.766626 1.764129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9563961 2.7154570 2.0340350 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 141.8112193937 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000403 0.000000 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) = 0.601020202794E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.47D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.64D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.25D-05 Max=3.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.98D-06 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.72D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.35D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=2.76D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.95D-09 Max=2.00D-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 -0.024891460 -0.007223734 0.005830435 2 6 0.024890823 -0.007222532 -0.005829706 3 6 0.002852691 0.006888951 0.007672761 4 6 -0.002852751 0.006888595 -0.007673723 5 1 0.000437661 0.000698979 -0.000574227 6 1 -0.000437822 0.000699039 0.000574260 7 1 -0.000086180 0.000020262 0.003036835 8 1 0.000086209 0.000020197 -0.003036970 9 6 0.016988495 -0.001024183 -0.004226217 10 1 0.000580467 -0.000135521 -0.000255128 11 1 0.001832654 0.000666010 -0.000095996 12 1 0.001425387 0.000109069 -0.000249713 13 6 -0.016988177 -0.001025093 0.004226423 14 1 -0.000579415 -0.000136214 0.000254503 15 1 -0.001831624 0.000666996 0.000096511 16 1 -0.001426956 0.000109176 0.000249952 ------------------------------------------------------------------- Cartesian Forces: Max 0.024891460 RMS 0.006905005 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 = 0.000001504 at pt 29 Maximum DWI gradient std dev = 0.002089144 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 2.05101 # 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 0.803184 -0.235821 -0.353763 2 6 0 -0.803174 -0.235834 0.353765 3 6 0 -0.660341 1.240070 0.133496 4 6 0 0.660325 1.240081 -0.133499 5 1 0 0.623932 -0.550065 -1.396342 6 1 0 -0.623933 -0.550066 1.396349 7 1 0 -1.412900 1.992155 0.165475 8 1 0 1.412871 1.992179 -0.165481 9 6 0 -2.095402 -0.865945 -0.153927 10 1 0 -2.000171 -1.950006 -0.275245 11 1 0 -2.911338 -0.685536 0.559781 12 1 0 -2.415550 -0.453301 -1.117004 13 6 0 2.095411 -0.865941 0.153927 14 1 0 1.999704 -1.949801 0.276646 15 1 0 2.911021 -0.686829 -0.560474 16 1 0 2.416337 -0.452274 1.116308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.755273 0.000000 3 C 2.134849 1.499071 0.000000 4 C 1.499070 2.134849 1.347385 0.000000 5 H 1.103562 2.279966 2.682227 2.191054 0.000000 6 H 2.279979 1.103562 2.191052 2.682234 3.058805 7 H 3.185045 2.317575 1.064424 2.225593 3.612594 8 H 2.317575 3.185045 2.225593 1.064424 2.932652 9 C 2.973011 1.524679 2.564627 3.468400 3.006352 10 H 3.286852 2.183310 3.484078 4.156319 3.178461 11 H 3.851555 2.165417 2.992768 4.116481 4.042635 12 H 3.315129 2.193219 2.740805 3.646345 3.053824 13 C 1.524681 2.973006 3.468410 2.564646 2.160639 14 H 2.183301 3.286298 4.155913 3.483892 2.578934 15 H 2.165437 3.851555 4.116937 2.993480 2.438884 16 H 2.193222 3.315655 3.646354 2.740376 3.087991 6 7 8 9 10 6 H 0.000000 7 H 2.932645 0.000000 8 H 3.612602 2.845085 0.000000 9 C 2.160638 2.955768 4.525151 0.000000 10 H 2.578389 4.009957 5.215528 1.094977 0.000000 11 H 2.439348 3.093675 5.137601 1.098944 1.768156 12 H 3.088073 2.937740 4.641398 1.095575 1.766698 13 C 3.006363 4.525162 2.955797 4.202105 4.258307 14 H 3.177493 5.215097 4.009871 4.257937 4.037770 15 H 4.042742 5.138118 3.094764 5.026096 5.079054 16 H 3.054705 4.641376 2.936883 4.705360 4.866741 11 12 13 14 15 11 H 0.000000 12 H 1.763901 0.000000 13 C 5.026410 4.704711 0.000000 14 H 5.079061 4.865823 1.094977 0.000000 15 H 5.929152 5.360655 1.098941 1.768154 0.000000 16 H 5.361739 5.323045 1.095578 1.766693 1.763896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9346024 2.7417497 2.0467598 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 141.9470765096 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000331 0.000000 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) = 0.573940896119E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.77D-05 Max=3.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.13D-06 Max=9.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=2.66D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-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 -0.022942642 -0.006314555 0.004737902 2 6 0.022942007 -0.006313350 -0.004737179 3 6 0.002722354 0.006321083 0.008019964 4 6 -0.002722371 0.006320671 -0.008020955 5 1 0.000171361 0.000488064 -0.000441935 6 1 -0.000171503 0.000488140 0.000441973 7 1 -0.000051863 -0.000017440 0.002926797 8 1 0.000051897 -0.000017516 -0.002926936 9 6 0.017239368 -0.001031076 -0.004263190 10 1 0.000691177 -0.000129542 -0.000251755 11 1 0.001776904 0.000597361 -0.000167679 12 1 0.001497075 0.000085923 -0.000284232 13 6 -0.017239064 -0.001031890 0.004263444 14 1 -0.000690235 -0.000130191 0.000251043 15 1 -0.001775937 0.000598396 0.000168171 16 1 -0.001498529 0.000085920 0.000284568 ------------------------------------------------------------------- Cartesian Forces: Max 0.022942642 RMS 0.006558220 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 = 0.000001374 at pt 29 Maximum DWI gradient std dev = 0.001973888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18642 NET REACTION COORDINATE UP TO THIS POINT = 2.23743 # 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 0.790112 -0.239306 -0.351286 2 6 0 -0.790103 -0.239319 0.351288 3 6 0 -0.658729 1.243657 0.138388 4 6 0 0.658713 1.243668 -0.138391 5 1 0 0.624304 -0.547351 -1.399355 6 1 0 -0.624306 -0.547352 1.399362 7 1 0 -1.413311 1.992132 0.185888 8 1 0 1.413282 1.992156 -0.185895 9 6 0 -2.085086 -0.866569 -0.156484 10 1 0 -1.994847 -1.950939 -0.277034 11 1 0 -2.899041 -0.681589 0.558311 12 1 0 -2.404674 -0.452795 -1.119169 13 6 0 2.085094 -0.866565 0.156484 14 1 0 1.994385 -1.950739 0.278430 15 1 0 2.898731 -0.682875 -0.559001 16 1 0 2.405451 -0.451768 1.118477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729361 0.000000 3 C 2.130282 1.503929 0.000000 4 C 1.503929 2.130282 1.346202 0.000000 5 H 1.104913 2.271603 2.686733 2.190653 0.000000 6 H 2.271616 1.104913 2.190652 2.686741 3.064612 7 H 3.181657 2.322739 1.063891 2.226800 3.621304 8 H 2.322739 3.181658 2.226800 1.063891 2.923023 9 C 2.949266 1.525863 2.564079 3.461482 2.997903 10 H 3.269740 2.185370 3.487583 4.155251 3.176416 11 H 3.825288 2.164736 2.983606 4.104829 4.032919 12 H 3.292701 2.194233 2.740023 3.636516 3.043379 13 C 1.525865 2.949262 3.461493 2.564098 2.157878 14 H 2.185365 3.269196 4.154852 3.487406 2.581004 15 H 2.164757 3.825292 4.105289 2.984319 2.428493 16 H 2.194234 3.293216 3.636515 2.739583 3.085627 6 7 8 9 10 6 H 0.000000 7 H 2.923016 0.000000 8 H 3.621312 2.850938 0.000000 9 C 2.157877 2.956463 4.517936 0.000000 10 H 2.580454 4.012517 5.212643 1.094776 0.000000 11 H 2.428951 3.081376 5.128243 1.098941 1.768224 12 H 3.085717 2.943407 4.628776 1.095495 1.766801 13 C 2.997915 4.517948 2.956491 4.181907 4.243786 14 H 3.175458 5.212215 4.012443 4.243425 4.027718 15 H 4.033032 5.128764 3.082459 5.003418 5.063062 16 H 3.044251 4.628748 2.942541 4.686417 4.853615 11 12 13 14 15 11 H 0.000000 12 H 1.763713 0.000000 13 C 5.003727 4.685778 0.000000 14 H 5.063071 4.852715 1.094775 0.000000 15 H 5.904451 5.337867 1.098938 1.768223 0.000000 16 H 5.338935 5.305126 1.095498 1.766796 1.763708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9125275 2.7691869 2.0601639 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 142.0919012484 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000253 0.000000 Rot= 1.000000 0.000000 -0.000044 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) = 0.548363630407E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0026 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=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.52D-05 Max=3.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.35D-06 Max=8.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.41D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.49D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.26D-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 -0.020526972 -0.005325554 0.003426761 2 6 0.020526350 -0.005324362 -0.003426044 3 6 0.002625795 0.005693456 0.008309785 4 6 -0.002625763 0.005692988 -0.008310805 5 1 -0.000060082 0.000291078 -0.000345678 6 1 0.000059956 0.000291173 0.000345723 7 1 -0.000007021 -0.000042534 0.002791261 8 1 0.000007062 -0.000042620 -0.002791403 9 6 0.017176988 -0.001054018 -0.004258042 10 1 0.000799995 -0.000124797 -0.000248787 11 1 0.001675685 0.000506731 -0.000250381 12 1 0.001551837 0.000055439 -0.000321124 13 6 -0.017176706 -0.001054718 0.004258341 14 1 -0.000799192 -0.000125388 0.000247976 15 1 -0.001674793 0.000507815 0.000250850 16 1 -0.001553139 0.000055311 0.000321568 ------------------------------------------------------------------- Cartesian Forces: Max 0.020526972 RMS 0.006118472 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 = 0.000001225 at pt 29 Maximum DWI gradient std dev = 0.001955456 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18641 NET REACTION COORDINATE UP TO THIS POINT = 2.42384 # 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 0.777734 -0.242396 -0.349524 2 6 0 -0.777725 -0.242408 0.349527 3 6 0 -0.657053 1.247093 0.143812 4 6 0 0.657037 1.247103 -0.143816 5 1 0 0.623110 -0.545838 -1.401922 6 1 0 -0.623113 -0.545838 1.401930 7 1 0 -1.413372 1.991970 0.206710 8 1 0 1.413344 1.991993 -0.206718 9 6 0 -2.074149 -0.867261 -0.159213 10 1 0 -1.988316 -1.951908 -0.278935 11 1 0 -2.886773 -0.678122 0.556055 12 1 0 -2.392643 -0.452510 -1.121784 13 6 0 2.074158 -0.867258 0.159214 14 1 0 1.987860 -1.951712 0.280325 15 1 0 2.886470 -0.679400 -0.556742 16 1 0 2.393410 -0.451485 1.121096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.705322 0.000000 3 C 2.126164 1.508474 0.000000 4 C 1.508473 2.126164 1.345200 0.000000 5 H 1.106132 2.263179 2.691229 2.190575 0.000000 6 H 2.263192 1.106132 2.190574 2.691236 3.068332 7 H 3.178480 2.327422 1.063399 2.228069 3.629798 8 H 2.327422 3.178481 2.228069 1.063399 2.914373 9 C 2.925732 1.526425 2.563294 3.454005 2.987113 10 H 3.252452 2.186980 3.490642 4.153290 3.171384 11 H 3.799808 2.163466 2.974567 4.093275 4.021250 12 H 3.269835 2.194734 2.739097 3.625694 3.030174 13 C 1.526427 2.925729 3.454016 2.563314 2.155457 14 H 2.186978 3.251917 4.152897 3.490473 2.582436 15 H 2.163487 3.799816 4.093739 2.975280 2.419703 16 H 2.194732 3.270341 3.625683 2.738648 3.083583 6 7 8 9 10 6 H 0.000000 7 H 2.914366 0.000000 8 H 3.629807 2.856790 0.000000 9 C 2.155455 2.957318 4.510011 0.000000 10 H 2.581882 4.015045 5.208729 1.094604 0.000000 11 H 2.420156 3.069584 5.118823 1.098972 1.768322 12 H 3.083679 2.949467 4.615027 1.095445 1.766938 13 C 2.987127 4.510023 2.957346 4.160510 4.227544 14 H 3.170435 5.208304 4.014984 4.227191 4.015313 15 H 4.021369 5.119347 3.070661 4.980066 5.045789 16 H 3.031037 4.614994 2.948594 4.665956 4.838479 11 12 13 14 15 11 H 0.000000 12 H 1.763579 0.000000 13 C 4.980370 4.665327 0.000000 14 H 5.045800 4.837594 1.094603 0.000000 15 H 5.879511 5.314111 1.098969 1.768321 0.000000 16 H 5.315164 5.285529 1.095448 1.766932 1.763573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8897581 2.7976574 2.0742169 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 142.2436315658 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000169 0.000000 Rot= 1.000000 0.000000 -0.000033 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) = 0.524548563353E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0025 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=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.33D-05 Max=3.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.66D-06 Max=7.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.30D-06 Max=7.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=1.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.33D-08 Max=9.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.06D-09 Max=1.26D-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 -0.017806972 -0.004294019 0.001973598 2 6 0.017806372 -0.004292845 -0.001972884 3 6 0.002561827 0.005032736 0.008541912 4 6 -0.002561741 0.005032211 -0.008542961 5 1 -0.000245174 0.000118935 -0.000284241 6 1 0.000245063 0.000119050 0.000284294 7 1 0.000047867 -0.000053195 0.002639565 8 1 -0.000047820 -0.000053291 -0.002639709 9 6 0.016791418 -0.001098451 -0.004213210 10 1 0.000902041 -0.000121910 -0.000246746 11 1 0.001531535 0.000397189 -0.000342164 12 1 0.001587646 0.000018497 -0.000359077 13 6 -0.016791167 -0.001099024 0.004213547 14 1 -0.000901400 -0.000122431 0.000245826 15 1 -0.001530728 0.000398319 0.000342612 16 1 -0.001588767 0.000018229 0.000359638 ------------------------------------------------------------------- Cartesian Forces: Max 0.017806972 RMS 0.005621618 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 = 0.000001048 at pt 33 Maximum DWI gradient std dev = 0.002000033 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18638 NET REACTION COORDINATE UP TO THIS POINT = 2.61022 # 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 0.766243 -0.245030 -0.348650 2 6 0 -0.766235 -0.245041 0.348653 3 6 0 -0.655274 1.250358 0.149844 4 6 0 0.655258 1.250367 -0.149849 5 1 0 0.620493 -0.545481 -1.404265 6 1 0 -0.620497 -0.545480 1.404274 7 1 0 -1.412952 1.991769 0.228030 8 1 0 1.412924 1.991791 -0.228039 9 6 0 -2.062652 -0.868052 -0.162132 10 1 0 -1.980421 -1.952938 -0.280986 11 1 0 -2.874802 -0.675332 0.552812 12 1 0 -2.379365 -0.452529 -1.124939 13 6 0 2.062661 -0.868049 0.162133 14 1 0 1.979970 -1.952746 0.282367 15 1 0 2.874505 -0.676600 -0.553495 16 1 0 2.380124 -0.451507 1.124255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.683662 0.000000 3 C 2.122590 1.512631 0.000000 4 C 1.512631 2.122591 1.344362 0.000000 5 H 1.107176 2.255216 2.695900 2.190854 0.000000 6 H 2.255229 1.107176 2.190853 2.695907 3.070496 7 H 3.175645 2.331547 1.062958 2.229341 3.638258 8 H 2.331547 3.175645 2.229341 1.062958 2.906752 9 C 2.902688 1.526350 2.562363 3.445996 2.974259 10 H 3.235072 2.188060 3.493241 4.150321 3.163455 11 H 3.775580 2.161686 2.965969 4.082080 4.008004 12 H 3.246618 2.194701 2.738135 3.613805 3.014268 13 C 1.526352 2.902685 3.446007 2.562383 2.153486 14 H 2.188061 3.234546 4.149933 3.493080 2.583273 15 H 2.161708 3.775592 4.082547 2.966680 2.412794 16 H 2.194696 3.247115 3.613787 2.737678 3.081971 6 7 8 9 10 6 H 0.000000 7 H 2.906746 0.000000 8 H 3.638268 2.862442 0.000000 9 C 2.153484 2.958532 4.501408 0.000000 10 H 2.582718 4.017690 5.203699 1.094470 0.000000 11 H 2.413243 3.058745 5.109586 1.099033 1.768449 12 H 3.082073 2.956192 4.600063 1.095428 1.767099 13 C 2.974273 4.501420 2.958560 4.138038 4.209495 14 H 3.162514 5.203275 4.017640 4.209149 4.000258 15 H 4.008128 5.110114 3.059813 4.956343 5.027286 16 H 3.015123 4.600026 2.955314 4.643981 4.821136 11 12 13 14 15 11 H 0.000000 12 H 1.763504 0.000000 13 C 4.956643 4.643361 0.000000 14 H 5.027299 4.820265 1.094469 0.000000 15 H 5.854780 5.289603 1.099030 1.768448 0.000000 16 H 5.290641 5.264181 1.095432 1.767093 1.763498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8658932 2.8269281 2.0888291 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 142.3992786095 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000077 0.000000 Rot= 1.000000 0.000000 -0.000017 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) = 0.502616128815E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=1.46D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=3.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.06D-06 Max=7.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=7.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.19D-08 Max=9.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.92D-09 Max=1.37D-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 -0.014985059 -0.003264054 0.000487453 2 6 0.014984487 -0.003262905 -0.000486743 3 6 0.002527419 0.004369527 0.008712184 4 6 -0.002527278 0.004368951 -0.008713262 5 1 -0.000378381 -0.000020809 -0.000251919 6 1 0.000378283 -0.000020674 0.000251980 7 1 0.000110908 -0.000049365 0.002480587 8 1 -0.000110854 -0.000049472 -0.002480733 9 6 0.016093366 -0.001165535 -0.004131451 10 1 0.000991776 -0.000121063 -0.000245522 11 1 0.001351716 0.000274234 -0.000439141 12 1 0.001602606 -0.000023174 -0.000395868 13 6 -0.016093152 -0.001165974 0.004131824 14 1 -0.000991312 -0.000121504 0.000244490 15 1 -0.001350997 0.000275408 0.000439572 16 1 -0.001603528 -0.000023589 0.000396546 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093366 RMS 0.005109216 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.002051528 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18635 NET REACTION COORDINATE UP TO THIS POINT = 2.79657 # 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 0.755818 -0.247139 -0.348805 2 6 0 -0.755810 -0.247149 0.348809 3 6 0 -0.653353 1.253428 0.156541 4 6 0 0.653337 1.253438 -0.156547 5 1 0 0.616662 -0.546187 -1.406581 6 1 0 -0.616666 -0.546185 1.406590 7 1 0 -1.411902 1.991644 0.249883 8 1 0 1.411874 1.991665 -0.249894 9 6 0 -2.050731 -0.868975 -0.165245 10 1 0 -1.971059 -1.954056 -0.283215 11 1 0 -2.863468 -0.673434 0.548383 12 1 0 -2.364823 -0.452939 -1.128707 13 6 0 2.050739 -0.868972 0.165246 14 1 0 1.970611 -1.953868 0.284586 15 1 0 2.863178 -0.674691 -0.549062 16 1 0 2.365574 -0.451921 1.128030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664838 0.000000 3 C 2.119632 1.516310 0.000000 4 C 1.516310 2.119632 1.343675 0.000000 5 H 1.108009 2.248221 2.700908 2.191479 0.000000 6 H 2.248234 1.108009 2.191478 2.700916 3.071650 7 H 3.173261 2.335046 1.062578 2.230548 3.646852 8 H 2.335046 3.173262 2.230548 1.062578 2.900170 9 C 2.880467 1.525693 2.561407 3.437542 2.959745 10 H 3.217721 2.188565 3.495381 4.146265 3.152831 11 H 3.753120 2.159577 2.958200 4.071570 3.993667 12 H 3.223197 2.194157 2.737276 3.600848 2.995857 13 C 1.525695 2.880465 3.437554 2.561427 2.152071 14 H 2.188568 3.217201 4.145881 3.495228 2.583562 15 H 2.159599 3.753137 4.072039 2.958909 2.408046 16 H 2.194150 3.223687 3.600823 2.736812 3.080882 6 7 8 9 10 6 H 0.000000 7 H 2.900163 0.000000 8 H 3.646862 2.867662 0.000000 9 C 2.152069 2.960334 4.492222 0.000000 10 H 2.583006 4.020622 5.197506 1.094379 0.000000 11 H 2.408492 3.049391 5.100838 1.099110 1.768599 12 H 3.080986 2.963875 4.583867 1.095444 1.767275 13 C 2.959760 4.492235 2.960361 4.114764 4.189676 14 H 3.151899 5.197082 4.020583 4.189335 3.982356 15 H 3.993795 5.101368 3.050449 4.932703 5.007723 16 H 2.996705 4.583828 2.962994 4.620632 4.801501 11 12 13 14 15 11 H 0.000000 12 H 1.763489 0.000000 13 C 4.932998 4.620020 0.000000 14 H 5.007736 4.800643 1.094377 0.000000 15 H 5.830854 5.264708 1.099107 1.768598 0.000000 16 H 5.265733 5.241137 1.095448 1.767269 1.763483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8406090 2.8566166 2.1038314 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 142.5549140962 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000019 0.000000 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) = 0.482539251486E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0023 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=9.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.06D-05 Max=2.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.57D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=7.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=9.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.83D-09 Max=1.46D-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 -0.012280658 -0.002288698 -0.000900165 2 6 0.012280116 -0.002287579 0.000900871 3 6 0.002518230 0.003738709 0.008812418 4 6 -0.002518031 0.003738088 -0.008813523 5 1 -0.000460338 -0.000124650 -0.000239586 6 1 0.000460251 -0.000124495 0.000239656 7 1 0.000178494 -0.000033181 0.002322696 8 1 -0.000178434 -0.000033297 -0.002322843 9 6 0.015126085 -0.001250069 -0.004016464 10 1 0.001063392 -0.000121832 -0.000244268 11 1 0.001149552 0.000146275 -0.000535044 12 1 0.001595470 -0.000066815 -0.000428351 13 6 -0.015125911 -0.001250378 0.004016872 14 1 -0.001063105 -0.000122192 0.000243123 15 1 -0.001148919 0.000147489 0.000535466 16 1 -0.001596192 -0.000067376 0.000429143 ------------------------------------------------------------------- Cartesian Forces: Max 0.015126085 RMS 0.004621569 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 = 0.000000622 at pt 33 Maximum DWI gradient std dev = 0.002057095 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18633 NET REACTION COORDINATE UP TO THIS POINT = 2.98290 # 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 0.746572 -0.248675 -0.350052 2 6 0 -0.746564 -0.248685 0.350056 3 6 0 -0.651262 1.256284 0.163914 4 6 0 0.651247 1.256293 -0.163921 5 1 0 0.611891 -0.547805 -1.409012 6 1 0 -0.611897 -0.547801 1.409022 7 1 0 -1.410086 1.991713 0.272242 8 1 0 1.410059 1.991733 -0.272254 9 6 0 -2.038593 -0.870058 -0.168539 10 1 0 -1.960229 -1.955283 -0.285631 11 1 0 -2.853126 -0.672610 0.542631 12 1 0 -2.349114 -0.453812 -1.133119 13 6 0 2.038602 -0.870055 0.168540 14 1 0 1.959782 -1.955098 0.286991 15 1 0 2.852841 -0.673854 -0.543306 16 1 0 2.349859 -0.452801 1.132451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.649122 0.000000 3 C 2.117311 1.519429 0.000000 4 C 1.519428 2.117311 1.343132 0.000000 5 H 1.108609 2.242587 2.706362 2.192390 0.000000 6 H 2.242600 1.108609 2.192389 2.706370 3.072291 7 H 3.171398 2.337884 1.062264 2.231630 3.655703 8 H 2.337884 3.171398 2.231630 1.062264 2.894572 9 C 2.859406 1.524593 2.560574 3.428794 2.944094 10 H 3.200535 2.188506 3.497091 4.141115 3.139869 11 H 3.732885 2.157406 2.951654 4.062082 3.978798 12 H 3.199773 2.193183 2.736682 3.586916 2.975316 13 C 1.524595 2.859405 3.428806 2.560594 2.151283 14 H 2.188511 3.200021 4.140734 3.496945 2.583352 15 H 2.157428 3.732906 4.062553 2.952359 2.405658 16 H 2.193174 3.200257 3.586888 2.736214 3.080356 6 7 8 9 10 6 H 0.000000 7 H 2.894565 0.000000 8 H 3.655712 2.872229 0.000000 9 C 2.151280 2.962945 4.482612 0.000000 10 H 2.582799 4.024010 5.190179 1.094333 0.000000 11 H 2.406100 3.042054 5.092888 1.099187 1.768767 12 H 3.080461 2.972778 4.566526 1.095491 1.767451 13 C 2.944111 4.482624 2.962971 4.091104 4.168289 14 H 3.138945 5.189755 4.023982 4.167952 3.961614 15 H 3.978930 5.093419 3.043098 4.909692 4.987394 16 H 2.976158 4.566486 2.971896 4.596214 4.779672 11 12 13 14 15 11 H 0.000000 12 H 1.763531 0.000000 13 C 4.909983 4.595609 0.000000 14 H 4.987406 4.778824 1.094331 0.000000 15 H 5.808384 5.239908 1.099184 1.768766 0.000000 16 H 5.240922 5.216623 1.095495 1.767445 1.763525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8137298 2.8862255 2.1189834 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 142.7061426674 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000115 0.000000 Rot= 1.000000 0.000000 0.000029 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) = 0.464167797595E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.86D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.17D-06 Max=5.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=7.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=7.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=9.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-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 -0.009882522 -0.001423750 -0.002063289 2 6 0.009882010 -0.001422660 0.002063987 3 6 0.002528415 0.003174173 0.008832182 4 6 -0.002528163 0.003173516 -0.008833311 5 1 -0.000497375 -0.000193730 -0.000237035 6 1 0.000497298 -0.000193558 0.000237112 7 1 0.000245704 -0.000008893 0.002172951 8 1 -0.000245640 -0.000009016 -0.002173100 9 6 0.013969317 -0.001339953 -0.003873254 10 1 0.001111774 -0.000123172 -0.000241547 11 1 0.000943457 0.000023888 -0.000621784 12 1 0.001566264 -0.000108841 -0.000452975 13 6 -0.013969185 -0.001340145 0.003873693 14 1 -0.001111647 -0.000123456 0.000240298 15 1 -0.000942901 0.000025137 0.000622203 16 1 -0.001566807 -0.000109538 0.000453867 ------------------------------------------------------------------- Cartesian Forces: Max 0.013969317 RMS 0.004187019 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 = 0.000000415 at pt 33 Maximum DWI gradient std dev = 0.002005712 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18632 NET REACTION COORDINATE UP TO THIS POINT = 3.16923 # 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 0.738510 -0.249633 -0.352332 2 6 0 -0.738502 -0.249641 0.352337 3 6 0 -0.648982 1.258922 0.171919 4 6 0 0.648967 1.258930 -0.171927 5 1 0 0.606495 -0.550144 -1.411624 6 1 0 -0.606501 -0.550138 1.411635 7 1 0 -1.407414 1.992068 0.295034 8 1 0 1.407388 1.992087 -0.295048 9 6 0 -2.026477 -0.871314 -0.171982 10 1 0 -1.948059 -1.956627 -0.288217 11 1 0 -2.844039 -0.672952 0.535533 12 1 0 -2.332449 -0.455187 -1.138147 13 6 0 2.026486 -0.871312 0.171984 14 1 0 1.947614 -1.956445 0.289563 15 1 0 2.843760 -0.674183 -0.536204 16 1 0 2.333190 -0.454184 1.137489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.636497 0.000000 3 C 2.115588 1.521949 0.000000 4 C 1.521949 2.115588 1.342721 0.000000 5 H 1.108979 2.238499 2.712296 2.193491 0.000000 6 H 2.238512 1.108979 2.193490 2.712304 3.072808 7 H 3.170062 2.340083 1.062017 2.232542 3.664880 8 H 2.340083 3.170063 2.232542 1.062017 2.889828 9 C 2.839747 1.523242 2.560013 3.419933 2.927866 10 H 3.183645 2.187953 3.498440 4.134958 3.125058 11 H 3.715126 2.155467 2.946630 4.053858 3.963923 12 H 3.176562 2.191907 2.736513 3.572201 2.953167 13 C 1.523244 2.839747 3.419945 2.560032 2.151125 14 H 2.187960 3.183134 4.134578 3.498299 2.582697 15 H 2.155489 3.715151 4.054329 2.947329 2.405640 16 H 2.191897 3.177041 3.572171 2.736043 3.080367 6 7 8 9 10 6 H 0.000000 7 H 2.889822 0.000000 8 H 3.664890 2.875988 0.000000 9 C 2.151122 2.966530 4.472766 0.000000 10 H 2.582148 4.027986 5.181835 1.094332 0.000000 11 H 2.406079 3.037115 5.085954 1.099243 1.768945 12 H 3.080470 2.983078 4.548225 1.095561 1.767613 13 C 2.927884 4.472779 2.966555 4.067532 4.145685 14 H 3.124139 5.181409 4.027967 4.145350 3.938287 15 H 3.964059 5.086486 3.038144 4.887814 4.966659 16 H 2.954004 4.548186 2.982198 4.571149 4.755951 11 12 13 14 15 11 H 0.000000 12 H 1.763619 0.000000 13 C 4.888101 4.570548 0.000000 14 H 4.966668 4.755110 1.094331 0.000000 15 H 5.787892 5.215692 1.099239 1.768945 0.000000 16 H 5.216695 5.191021 1.095565 1.767607 1.763613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7852609 2.9152585 2.1340257 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 142.8490843124 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000206 0.000000 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) = 0.447288467758E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0021 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=9.82D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.86D-06 Max=5.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=7.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=6.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.96D-08 Max=9.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.68D-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 -0.007899117 -0.000713285 -0.002918427 2 6 0.007898634 -0.000712224 0.002919110 3 6 0.002550392 0.002699215 0.008762375 4 6 -0.002550094 0.002698529 -0.008763525 5 1 -0.000499781 -0.000233410 -0.000235661 6 1 0.000499713 -0.000233225 0.000235744 7 1 0.000307597 0.000018046 0.002035733 8 1 -0.000307528 0.000017918 -0.002035880 9 6 0.012725207 -0.001418963 -0.003707925 10 1 0.001133822 -0.000123741 -0.000235854 11 1 0.000752471 -0.000082572 -0.000691304 12 1 0.001516652 -0.000145582 -0.000466857 13 6 -0.012725116 -0.001419058 0.003708395 14 1 -0.001133820 -0.000123960 0.000234516 15 1 -0.000751980 -0.000081292 0.000691729 16 1 -0.001517053 -0.000146395 0.000467830 ------------------------------------------------------------------- Cartesian Forces: Max 0.012725207 RMS 0.003814648 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 = 0.000000253 at pt 33 Maximum DWI gradient std dev = 0.001954748 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 = 0.18634 NET REACTION COORDINATE UP TO THIS POINT = 3.35557 # 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 0.731527 -0.250060 -0.355482 2 6 0 -0.731520 -0.250067 0.355488 3 6 0 -0.646502 1.261360 0.180473 4 6 0 0.646487 1.261367 -0.180482 5 1 0 0.600767 -0.553003 -1.414409 6 1 0 -0.600774 -0.552995 1.414421 7 1 0 -1.403853 1.992755 0.318189 8 1 0 1.403827 1.992772 -0.318204 9 6 0 -2.014583 -0.872740 -0.175539 10 1 0 -1.934786 -1.958083 -0.290930 11 1 0 -2.836297 -0.674429 0.527191 12 1 0 -2.315102 -0.457054 -1.143701 13 6 0 2.014592 -0.872738 0.175541 14 1 0 1.934340 -1.957903 0.292259 15 1 0 2.836024 -0.675645 -0.527857 16 1 0 2.315839 -0.456060 1.143055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.626648 0.000000 3 C 2.114379 1.523899 0.000000 4 C 1.523899 2.114379 1.342426 0.000000 5 H 1.109144 2.235910 2.718684 2.194677 0.000000 6 H 2.235923 1.109144 2.194676 2.718692 3.073431 7 H 3.169210 2.341724 1.061831 2.233269 3.674409 8 H 2.341724 3.169211 2.233269 1.061831 2.885748 9 C 2.821565 1.521829 2.559839 3.411119 2.911544 10 H 3.167133 2.187013 3.499530 4.127957 3.108936 11 H 3.699807 2.153985 2.943246 4.046961 3.949426 12 H 3.153741 2.190466 2.736898 3.556933 2.929980 13 C 1.521831 2.821566 3.411131 2.559857 2.151528 14 H 2.187020 3.166625 4.127577 3.499393 2.581643 15 H 2.154006 3.699835 4.047431 2.943936 2.407777 16 H 2.190455 3.154218 3.556902 2.736429 3.080826 6 7 8 9 10 6 H 0.000000 7 H 2.885742 0.000000 8 H 3.674418 2.878900 0.000000 9 C 2.151526 2.971165 4.462852 0.000000 10 H 2.581101 4.032621 5.172653 1.094372 0.000000 11 H 2.408212 3.034708 5.080090 1.099259 1.769127 12 H 3.080927 2.994839 4.529186 1.095648 1.767752 13 C 2.911563 4.462865 2.971189 4.044442 4.122275 14 H 3.108024 5.172224 4.032610 4.121942 3.912831 15 H 3.949565 5.080620 3.035719 4.867377 4.945847 16 H 2.930813 4.529150 2.993964 4.545862 4.730771 11 12 13 14 15 11 H 0.000000 12 H 1.763739 0.000000 13 C 4.867660 4.545266 0.000000 14 H 4.945854 4.729935 1.094371 0.000000 15 H 5.769606 5.192412 1.099256 1.769127 0.000000 16 H 5.193407 5.164772 1.095652 1.767746 1.763733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7553568 2.9433626 2.1487526 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 142.9813507562 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000284 0.000000 Rot= 1.000000 0.000000 0.000082 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) = 0.431694138474E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.84D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.77D-06 Max=5.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=7.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=6.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=8.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.62D-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 -0.006343398 -0.000176022 -0.003446297 2 6 0.006342941 -0.000174992 0.003446957 3 6 0.002575353 0.002319154 0.008598854 4 6 -0.002575018 0.002318450 -0.008600017 5 1 -0.000478938 -0.000251359 -0.000230336 6 1 0.000478881 -0.000251167 0.000230422 7 1 0.000360635 0.000042573 0.001911784 8 1 -0.000360563 0.000042442 -0.001911932 9 6 0.011489492 -0.001472063 -0.003526841 10 1 0.001129342 -0.000122459 -0.000226281 11 1 0.000590416 -0.000165879 -0.000737961 12 1 0.001449720 -0.000174242 -0.000468803 13 6 -0.011489439 -0.001472087 0.003527345 14 1 -0.001129423 -0.000122626 0.000224876 15 1 -0.000589976 -0.000164578 0.000738397 16 1 -0.001450024 -0.000175144 0.000469832 ------------------------------------------------------------------- Cartesian Forces: Max 0.011489492 RMS 0.003496827 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.001985935 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18638 NET REACTION COORDINATE UP TO THIS POINT = 3.54195 # 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 0.725448 -0.250041 -0.359280 2 6 0 -0.725441 -0.250047 0.359287 3 6 0 -0.643815 1.263633 0.189476 4 6 0 0.643800 1.263640 -0.189486 5 1 0 0.594943 -0.556217 -1.417312 6 1 0 -0.594951 -0.556207 1.417324 7 1 0 -1.399418 1.993772 0.341671 8 1 0 1.399393 1.993787 -0.341689 9 6 0 -2.003030 -0.874316 -0.179176 10 1 0 -1.920686 -1.959633 -0.293712 11 1 0 -2.829807 -0.676899 0.517795 12 1 0 -2.297341 -0.459361 -1.149665 13 6 0 2.003040 -0.874314 0.179179 14 1 0 1.920239 -1.959455 0.295024 15 1 0 2.829539 -0.678099 -0.518456 16 1 0 2.298074 -0.458379 1.149032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.619079 0.000000 3 C 2.113581 1.525361 0.000000 4 C 1.525361 2.113581 1.342224 0.000000 5 H 1.109146 2.234604 2.725462 2.195864 0.000000 6 H 2.234617 1.109146 2.195863 2.725470 3.074249 7 H 3.168767 2.342921 1.061698 2.233822 3.684283 8 H 2.342921 3.168767 2.233822 1.061698 2.882122 9 C 2.804773 1.520489 2.560117 3.402451 2.895450 10 H 3.151036 2.185795 3.500473 4.120308 3.091996 11 H 3.686639 2.153063 2.941431 4.041273 3.935494 12 H 3.131417 2.188976 2.737911 3.541325 2.906255 13 C 1.520492 2.804774 3.402464 2.560135 2.152372 14 H 2.185803 3.150528 4.119928 3.500341 2.580228 15 H 2.153084 3.686671 4.041742 2.942112 2.411683 16 H 2.188964 3.131891 3.541297 2.737444 3.081615 6 7 8 9 10 6 H 0.000000 7 H 2.882115 0.000000 8 H 3.684292 2.881028 0.000000 9 C 2.152370 2.976837 4.452967 0.000000 10 H 2.579695 4.037925 5.162825 1.094446 0.000000 11 H 2.412116 3.034719 5.075176 1.099228 1.769307 12 H 3.081711 3.008025 4.509613 1.095744 1.767863 13 C 2.895470 4.452980 2.976860 4.022066 4.098435 14 H 3.091091 5.162393 4.037921 4.098101 3.885784 15 H 3.935636 5.075705 3.035711 4.848437 4.925188 16 H 2.907085 4.509581 3.007158 4.520690 4.704595 11 12 13 14 15 11 H 0.000000 12 H 1.763879 0.000000 13 C 4.848715 4.520098 0.000000 14 H 4.925192 4.703763 1.094444 0.000000 15 H 5.753435 5.170219 1.099225 1.769307 0.000000 16 H 5.171206 5.138273 1.095747 1.767857 1.763873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7242527 2.9703962 2.1630584 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 143.1023621379 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000347 0.000000 Rot= 1.000000 0.000000 0.000103 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) = 0.417228316414E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.81D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.72D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.98D-07 Max=7.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=6.97D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.88D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005160165 0.000196696 -0.003683812 2 6 0.005159735 0.000197693 0.003684441 3 6 0.002594500 0.002022342 0.008343834 4 6 -0.002594138 0.002021631 -0.008345005 5 1 -0.000444685 -0.000255099 -0.000219456 6 1 0.000444637 -0.000254907 0.000219543 7 1 0.000403226 0.000061326 0.001798604 8 1 -0.000403154 0.000061193 -0.001798753 9 6 0.010327053 -0.001489778 -0.003335502 10 1 0.001100871 -0.000118838 -0.000212875 11 1 0.000462761 -0.000223470 -0.000759941 12 1 0.001369334 -0.000193471 -0.000459515 13 6 -0.010327034 -0.001489758 0.003336040 14 1 -0.001100990 -0.000118970 0.000211426 15 1 -0.000462359 -0.000222154 0.000760397 16 1 -0.001369591 -0.000194437 0.000460575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327053 RMS 0.003218627 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 = 0.000000093 at pt 27 Maximum DWI gradient std dev = 0.002133627 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18641 NET REACTION COORDINATE UP TO THIS POINT = 3.72836 # 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 0.720080 -0.249680 -0.363508 2 6 0 -0.720074 -0.249685 0.363515 3 6 0 -0.640918 1.265781 0.198836 4 6 0 0.640904 1.265787 -0.198848 5 1 0 0.589181 -0.559669 -1.420259 6 1 0 -0.589189 -0.559656 1.420273 7 1 0 -1.394149 1.995081 0.365484 8 1 0 1.394125 1.995094 -0.365503 9 6 0 -1.991855 -0.876011 -0.182872 10 1 0 -1.906028 -1.961252 -0.296509 11 1 0 -2.824359 -0.680162 0.507571 12 1 0 -2.279380 -0.462035 -1.155921 13 6 0 1.991864 -0.876009 0.182875 14 1 0 1.905579 -1.961076 0.297800 15 1 0 2.824096 -0.681343 -0.508225 16 1 0 2.280111 -0.461066 1.155303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613260 0.000000 3 C 2.113095 1.526441 0.000000 4 C 1.526441 2.113095 1.342096 0.000000 5 H 1.109031 2.234299 2.732559 2.197000 0.000000 6 H 2.234311 1.109031 2.196999 2.732567 3.075253 7 H 3.168650 2.343790 1.061605 2.234229 3.694485 8 H 2.343790 3.168650 2.234229 1.061605 2.878761 9 C 2.789178 1.519293 2.560860 3.393962 2.879748 10 H 3.135349 2.184395 3.501373 4.112199 3.074625 11 H 3.675206 2.152690 2.940990 4.036557 3.922155 12 H 3.109626 2.187513 2.739575 3.525538 2.882369 13 C 1.519295 2.789180 3.393974 2.560878 2.153516 14 H 2.184402 3.134842 4.111818 3.501244 2.578483 15 H 2.152710 3.675242 4.037023 2.941659 2.416911 16 H 2.187502 3.110100 3.525512 2.739113 3.082610 6 7 8 9 10 6 H 0.000000 7 H 2.878753 0.000000 8 H 3.694493 2.882501 0.000000 9 C 2.153515 2.983474 4.443137 0.000000 10 H 2.577960 4.043863 5.152519 1.094545 0.000000 11 H 2.417340 3.036875 5.070982 1.099150 1.769482 12 H 3.082702 3.022536 4.489642 1.095842 1.767946 13 C 2.879769 4.443150 2.983495 4.000474 4.074448 14 H 3.073726 5.152083 4.043865 4.074114 3.857661 15 H 3.922299 5.071509 3.037846 4.830853 4.904800 16 H 2.883194 4.489616 3.021679 4.495841 4.677827 11 12 13 14 15 11 H 0.000000 12 H 1.764025 0.000000 13 C 4.831127 4.495251 0.000000 14 H 4.904799 4.676998 1.094543 0.000000 15 H 5.739066 5.149085 1.099147 1.769482 0.000000 16 H 5.150065 5.111821 1.095846 1.767941 1.764020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6922049 2.9963986 2.1769330 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 143.2129451728 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000395 0.000000 Rot= 1.000000 0.000000 0.000119 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) = 0.403793799424E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.47D-02 Max=9.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.79D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=7.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=7.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.85D-08 Max=8.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.52D-09 Max=1.24D-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 -0.004267789 0.000431476 -0.003697327 2 6 0.004267386 0.000432439 0.003697916 3 6 0.002600224 0.001787957 0.008004872 4 6 -0.002599844 0.001787242 -0.008006045 5 1 -0.000404130 -0.000250408 -0.000203701 6 1 0.000404092 -0.000250217 0.000203786 7 1 0.000435273 0.000072928 0.001691894 8 1 -0.000435201 0.000072795 -0.001692043 9 6 0.009265942 -0.001469155 -0.003137686 10 1 0.001052652 -0.000112924 -0.000196492 11 1 0.000367682 -0.000256867 -0.000758987 12 1 0.001279464 -0.000203285 -0.000440963 13 6 -0.009265955 -0.001469110 0.003138257 14 1 -0.001052772 -0.000113037 0.000195021 15 1 -0.000367307 -0.000255543 0.000759465 16 1 -0.001279717 -0.000204292 0.000442032 ------------------------------------------------------------------- Cartesian Forces: Max 0.009265955 RMS 0.002965865 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 = 0.000000068 at pt 27 Maximum DWI gradient std dev = 0.002378643 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 3.91480 # 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 0.715252 -0.249071 -0.367985 2 6 0 -0.715247 -0.249075 0.367993 3 6 0 -0.637808 1.267837 0.208475 4 6 0 0.637794 1.267842 -0.208488 5 1 0 0.583571 -0.563288 -1.423188 6 1 0 -0.583580 -0.563272 1.423203 7 1 0 -1.388089 1.996625 0.389643 8 1 0 1.388067 1.996637 -0.389665 9 6 0 -1.981038 -0.877791 -0.186614 10 1 0 -1.891034 -1.962915 -0.299275 11 1 0 -2.819704 -0.684006 0.496729 12 1 0 -2.261374 -0.464993 -1.162366 13 6 0 1.981048 -0.877789 0.186617 14 1 0 1.890583 -1.962741 0.300545 15 1 0 2.819446 -0.685168 -0.497376 16 1 0 2.262101 -0.464038 1.161764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.608724 0.000000 3 C 2.112839 1.527241 0.000000 4 C 1.527241 2.112839 1.342021 0.000000 5 H 1.108839 2.234723 2.739911 2.198062 0.000000 6 H 2.234736 1.108839 2.198060 2.739918 3.076391 7 H 3.168785 2.344430 1.061544 2.234522 3.704991 8 H 2.344430 3.168784 2.234522 1.061544 2.875517 9 C 2.774557 1.518256 2.562047 3.385632 2.864481 10 H 3.120050 2.182882 3.502306 4.103780 3.057091 11 H 3.665080 2.152783 2.941674 4.032534 3.909339 12 H 3.088360 2.186122 2.741874 3.509669 2.858567 13 C 1.518258 2.774560 3.385645 2.562063 2.154837 14 H 2.182888 3.119543 4.103398 3.502180 2.576432 15 H 2.152802 3.665119 4.032997 2.942331 2.423039 16 H 2.186112 3.088832 3.509647 2.741418 3.083713 6 7 8 9 10 6 H 0.000000 7 H 2.875509 0.000000 8 H 3.704999 2.883464 0.000000 9 C 2.154837 2.990975 4.433333 0.000000 10 H 2.575921 4.050373 5.141860 1.094663 0.000000 11 H 2.423464 3.040850 5.067235 1.099031 1.769649 12 H 3.083799 3.038243 4.469352 1.095940 1.768007 13 C 2.864503 4.433346 2.990995 3.979626 4.050507 14 H 3.056200 5.141421 4.050381 4.050172 3.828892 15 H 3.909485 5.067758 3.041797 4.814388 4.884722 16 H 2.859388 4.469331 3.037399 4.471414 4.650785 11 12 13 14 15 11 H 0.000000 12 H 1.764170 0.000000 13 C 4.814658 4.470828 0.000000 14 H 4.884716 4.649958 1.094662 0.000000 15 H 5.726103 5.128882 1.099028 1.769649 0.000000 16 H 5.129853 5.085608 1.095943 1.768002 1.764165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6594617 3.0215115 2.1904303 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 143.3146652927 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000430 0.000000 Rot= 1.000000 0.000000 0.000130 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) = 0.391339611427E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=1.47D-02 Max=9.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.76D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.90D-07 Max=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=7.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.83D-08 Max=8.56D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.19D-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 -0.003587578 0.000560680 -0.003557062 2 6 0.003587205 0.000561607 0.003557600 3 6 0.002586687 0.001594309 0.007592638 4 6 -0.002586296 0.001593598 -0.007593809 5 1 -0.000361771 -0.000240996 -0.000184692 6 1 0.000361740 -0.000240811 0.000184774 7 1 0.000457377 0.000077499 0.001587123 8 1 -0.000457307 0.000077368 -0.001587271 9 6 0.008306420 -0.001412158 -0.002935289 10 1 0.000989433 -0.000105033 -0.000178374 11 1 0.000299259 -0.000269979 -0.000739004 12 1 0.001183677 -0.000204580 -0.000415538 13 6 -0.008306462 -0.001412104 0.002935899 14 1 -0.000989525 -0.000105138 0.000176900 15 1 -0.000298904 -0.000268655 0.000739510 16 1 -0.001183958 -0.000205608 0.000416596 ------------------------------------------------------------------- Cartesian Forces: Max 0.008306462 RMS 0.002728243 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 = 0.000000058 at pt 26 Maximum DWI gradient std dev = 0.002692483 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 4.10126 # 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 0.710824 -0.248294 -0.372581 2 6 0 -0.710819 -0.248296 0.372589 3 6 0 -0.634482 1.269823 0.218330 4 6 0 0.634469 1.269827 -0.218345 5 1 0 0.578159 -0.567039 -1.426049 6 1 0 -0.578168 -0.567021 1.426065 7 1 0 -1.381275 1.998343 0.414163 8 1 0 1.381254 1.998353 -0.414187 9 6 0 -1.970536 -0.879622 -0.190395 10 1 0 -1.875881 -1.964594 -0.301983 11 1 0 -2.815611 -0.688239 0.485445 12 1 0 -2.243418 -0.468153 -1.168925 13 6 0 1.970545 -0.879620 0.190400 14 1 0 1.875429 -1.964422 0.303230 15 1 0 2.815360 -0.689381 -0.486084 16 1 0 2.244140 -0.467215 1.168340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605101 0.000000 3 C 2.112748 1.527845 0.000000 4 C 1.527845 2.112747 1.341984 0.000000 5 H 1.108600 2.235657 2.747461 2.199045 0.000000 6 H 2.235669 1.108600 2.199043 2.747468 3.077604 7 H 3.169105 2.344916 1.061505 2.234732 3.715771 8 H 2.344916 3.169105 2.234732 1.061505 2.872293 9 C 2.760699 1.517369 2.563632 3.377420 2.849630 10 H 3.105111 2.181306 3.503320 4.095160 3.039572 11 H 3.655887 2.153238 2.943243 4.028945 3.896944 12 H 3.067580 2.184825 2.744760 3.493767 2.834993 13 C 1.517371 2.760702 3.377432 2.563648 2.156236 14 H 2.181312 3.104606 4.094777 3.503197 2.574101 15 H 2.153256 3.655928 4.029403 2.943886 2.429726 16 H 2.184816 3.068049 3.493749 2.744312 3.084852 6 7 8 9 10 6 H 0.000000 7 H 2.872285 0.000000 8 H 3.715778 2.884048 0.000000 9 C 2.156236 2.999234 4.423497 0.000000 10 H 2.573601 4.057386 5.130933 1.094795 0.000000 11 H 2.430147 3.046330 5.063674 1.098881 1.769807 12 H 3.084932 3.055006 4.448767 1.096035 1.768052 13 C 2.849654 4.423510 2.999253 3.959435 4.026736 14 H 3.038688 5.130491 4.057399 4.026400 3.799817 15 H 3.897091 5.064193 3.047252 4.798793 4.864956 16 H 2.835808 4.448752 3.054176 4.447441 4.623696 11 12 13 14 15 11 H 0.000000 12 H 1.764308 0.000000 13 C 4.799059 4.446858 0.000000 14 H 4.864946 4.622874 1.094794 0.000000 15 H 5.714167 5.109446 1.098878 1.769807 0.000000 16 H 5.110409 5.059741 1.096038 1.768047 1.764304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6262545 3.0459069 2.2036333 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 143.4092791783 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000453 0.000000 Rot= 1.000000 0.000000 0.000136 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) = 0.379843742415E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.75D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.63D-06 Max=5.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.89D-07 Max=7.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=7.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.81D-08 Max=8.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.44D-09 Max=1.14D-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 -0.003055869 0.000614023 -0.003322285 2 6 0.003055528 0.000614910 0.003322765 3 6 0.002549863 0.001423809 0.007118803 4 6 -0.002549465 0.001423110 -0.007119966 5 1 -0.000320137 -0.000228951 -0.000164120 6 1 0.000320113 -0.000228773 0.000164197 7 1 0.000470271 0.000075968 0.001480555 8 1 -0.000470203 0.000075839 -0.001480701 9 6 0.007433984 -0.001323441 -0.002728765 10 1 0.000915588 -0.000095540 -0.000159739 11 1 0.000250457 -0.000267457 -0.000704574 12 1 0.001084843 -0.000198645 -0.000385417 13 6 -0.007434054 -0.001323388 0.002729412 14 1 -0.000915631 -0.000095644 0.000158276 15 1 -0.000250117 -0.000266138 0.000705110 16 1 -0.001085172 -0.000199682 0.000386449 ------------------------------------------------------------------- Cartesian Forces: Max 0.007434054 RMS 0.002499174 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 = 0.000000054 at pt 26 Maximum DWI gradient std dev = 0.003062363 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.28773 # 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 0.706691 -0.247411 -0.377210 2 6 0 -0.706687 -0.247412 0.377219 3 6 0 -0.630938 1.271748 0.228355 4 6 0 0.630926 1.271751 -0.228370 5 1 0 0.572958 -0.570908 -1.428814 6 1 0 -0.572968 -0.570886 1.428831 7 1 0 -1.373734 2.000178 0.439042 8 1 0 1.373714 2.000185 -0.439068 9 6 0 -1.960299 -0.881469 -0.194215 10 1 0 -1.860701 -1.966263 -0.304620 11 1 0 -2.811895 -0.692701 0.473850 12 1 0 -2.225563 -0.471439 -1.175541 13 6 0 1.960308 -0.881467 0.194221 14 1 0 1.860248 -1.966092 0.305841 15 1 0 2.811650 -0.693820 -0.474480 16 1 0 2.226279 -0.470518 1.174974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602124 0.000000 3 C 2.112771 1.528314 0.000000 4 C 1.528315 2.112771 1.341976 0.000000 5 H 1.108335 2.236939 2.755169 2.199958 0.000000 6 H 2.236951 1.108334 2.199956 2.755175 3.078844 7 H 3.169557 2.345300 1.061482 2.234884 3.726792 8 H 2.345300 3.169556 2.234884 1.061482 2.869029 9 C 2.747427 1.516611 2.565562 3.369269 2.835150 10 H 3.090506 2.179702 3.504439 4.086410 3.022172 11 H 3.647333 2.153955 2.945488 4.025569 3.884868 12 H 3.047234 2.183629 2.748172 3.477840 2.811719 13 C 1.516613 2.747431 3.369281 2.565577 2.157644 14 H 2.179706 3.090002 4.086028 3.504318 2.571514 15 H 2.153971 3.647378 4.026021 2.946116 2.436719 16 H 2.183621 3.047701 3.477826 2.747732 3.085978 6 7 8 9 10 6 H 0.000000 7 H 2.869021 0.000000 8 H 3.726799 2.884363 0.000000 9 C 2.157644 3.008149 4.413562 0.000000 10 H 2.571028 4.064827 5.119788 1.094936 0.000000 11 H 2.437135 3.053050 5.060078 1.098708 1.769956 12 H 3.086052 3.072682 4.427879 1.096125 1.768086 13 C 2.835174 4.413576 3.008167 3.939803 4.003215 14 H 3.021299 5.119344 4.064845 4.002880 3.770693 15 H 3.885015 5.060591 3.053945 4.783854 4.845495 16 H 2.812526 4.427870 3.071868 4.423912 4.596722 11 12 13 14 15 11 H 0.000000 12 H 1.764436 0.000000 13 C 4.784114 4.423335 0.000000 14 H 4.845480 4.595904 1.094936 0.000000 15 H 5.702946 5.090624 1.098706 1.769955 0.000000 16 H 5.091576 5.034265 1.096128 1.768082 1.764432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5927975 3.0697435 2.2166315 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 143.4984205880 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000467 0.000000 Rot= 1.000000 0.000000 0.000140 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) = 0.369300163622E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.73D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.61D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.90D-07 Max=7.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=7.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.79D-08 Max=8.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-09 Max=1.09D-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 -0.002625593 0.000615107 -0.003036444 2 6 0.002625287 0.000615953 0.003036862 3 6 0.002487236 0.001264406 0.006594577 4 6 -0.002486834 0.001263723 -0.006595729 5 1 -0.000280476 -0.000215329 -0.000143317 6 1 0.000280459 -0.000215161 0.000143389 7 1 0.000474553 0.000069549 0.001369662 8 1 -0.000474487 0.000069422 -0.001369808 9 6 0.006629442 -0.001208682 -0.002517766 10 1 0.000834658 -0.000084796 -0.000141543 11 1 0.000214913 -0.000253628 -0.000659903 12 1 0.000985013 -0.000186834 -0.000352299 13 6 -0.006629539 -0.001208635 0.002518450 14 1 -0.000834644 -0.000084906 0.000140103 15 1 -0.000214585 -0.000252321 0.000660471 16 1 -0.000985404 -0.000187869 0.000353294 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629539 RMS 0.002274640 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 = 0.000000053 at pt 26 Maximum DWI gradient std dev = 0.003491855 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.47420 # 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 0.702777 -0.246469 -0.381822 2 6 0 -0.702773 -0.246469 0.381832 3 6 0 -0.627175 1.273612 0.238511 4 6 0 0.627163 1.273614 -0.238529 5 1 0 0.567968 -0.574894 -1.431467 6 1 0 -0.567978 -0.574869 1.431485 7 1 0 -1.365483 2.002074 0.464261 8 1 0 1.365465 2.002080 -0.464290 9 6 0 -1.950287 -0.883299 -0.198075 10 1 0 -1.845594 -1.967893 -0.307184 11 1 0 -2.808421 -0.697260 0.462034 12 1 0 -2.207831 -0.474778 -1.182179 13 6 0 1.950295 -0.883297 0.198081 14 1 0 1.845142 -1.967725 0.308379 15 1 0 2.808181 -0.698355 -0.462654 16 1 0 2.208539 -0.473876 1.181632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599606 0.000000 3 C 2.112873 1.528693 0.000000 4 C 1.528693 2.112872 1.341987 0.000000 5 H 1.108057 2.238459 2.762999 2.200814 0.000000 6 H 2.238470 1.108057 2.200812 2.763005 3.080076 7 H 3.170095 2.345618 1.061471 2.234996 3.738018 8 H 2.345619 3.170095 2.234996 1.061471 2.865697 9 C 2.734605 1.515960 2.567781 3.361124 2.820989 10 H 3.076210 2.178091 3.505664 4.077574 3.004953 11 H 3.639205 2.154854 2.948242 4.022234 3.873025 12 H 3.027265 2.182534 2.752036 3.461869 2.788768 13 C 1.515961 2.734609 3.361136 2.567795 2.159020 14 H 2.178095 3.075710 4.077192 3.505547 2.568699 15 H 2.154869 3.639252 4.022680 2.948853 2.443849 16 H 2.182526 3.027728 3.461858 2.751605 3.087064 6 7 8 9 10 6 H 0.000000 7 H 2.865689 0.000000 8 H 3.738025 2.884490 0.000000 9 C 2.159021 3.017626 4.403463 0.000000 10 H 2.568227 4.072625 5.108450 1.095084 0.000000 11 H 2.444259 3.060797 5.056266 1.098521 1.770096 12 H 3.087131 3.091134 4.406657 1.096212 1.768114 13 C 2.821013 4.403476 3.017641 3.920648 3.980002 14 H 3.004091 5.108005 4.072648 3.979667 3.741717 15 H 3.873172 5.056774 3.061663 4.769405 4.826336 16 H 2.789565 4.406653 3.090338 4.400801 4.569973 11 12 13 14 15 11 H 0.000000 12 H 1.764552 0.000000 13 C 4.769660 4.400229 0.000000 14 H 4.826317 4.569162 1.095084 0.000000 15 H 5.692211 5.072286 1.098518 1.770095 0.000000 16 H 5.073225 5.009184 1.096214 1.768110 1.764549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5592915 3.0931471 2.2295084 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 143.5834732089 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000473 0.000000 Rot= 1.000000 0.000000 0.000141 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) = 0.359711110416E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.93D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.73D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.60D-06 Max=5.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.91D-07 Max=7.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=7.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.78D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002263685 0.000581136 -0.002728000 2 6 0.002263414 0.000581939 0.002728355 3 6 0.002397419 0.001109047 0.006029935 4 6 -0.002397016 0.001108386 -0.006031073 5 1 -0.000243262 -0.000200629 -0.000123145 6 1 0.000243251 -0.000200471 0.000123210 7 1 0.000470636 0.000059440 0.001253119 8 1 -0.000470573 0.000059317 -0.001253263 9 6 0.005874537 -0.001073619 -0.002301737 10 1 0.000749268 -0.000073132 -0.000124403 11 1 0.000187659 -0.000232024 -0.000608314 12 1 0.000885440 -0.000170401 -0.000317372 13 6 -0.005874659 -0.001073581 0.002302459 14 1 -0.000749191 -0.000073249 0.000122993 15 1 -0.000187340 -0.000230733 0.000608914 16 1 -0.000885899 -0.000171427 0.000318320 ------------------------------------------------------------------- Cartesian Forces: Max 0.006031073 RMS 0.002052201 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 = 0.000000054 at pt 17 Maximum DWI gradient std dev = 0.003997372 at pt 48 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 = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 4.66068 # 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 0.699027 -0.245507 -0.386393 2 6 0 -0.699024 -0.245505 0.386404 3 6 0 -0.623189 1.275406 0.248774 4 6 0 0.623177 1.275407 -0.248794 5 1 0 0.563179 -0.579005 -1.434004 6 1 0 -0.563189 -0.578977 1.434024 7 1 0 -1.356532 2.003985 0.489794 8 1 0 1.356515 2.003988 -0.489827 9 6 0 -1.940467 -0.885079 -0.201975 10 1 0 -1.830639 -1.969458 -0.309687 11 1 0 -2.805096 -0.701808 0.450054 12 1 0 -2.190221 -0.478100 -1.188816 13 6 0 1.940475 -0.885076 0.201983 14 1 0 1.830190 -1.969293 0.310852 15 1 0 2.804864 -0.702875 -0.450661 16 1 0 2.190920 -0.477219 1.188289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597423 0.000000 3 C 2.113023 1.529007 0.000000 4 C 1.529007 2.113022 1.342014 0.000000 5 H 1.107774 2.240148 2.770929 2.201628 0.000000 6 H 2.240159 1.107774 2.201625 2.770935 3.081280 7 H 3.170685 2.345893 1.061467 2.235082 3.749417 8 H 2.345893 3.170684 2.235082 1.061467 2.862291 9 C 2.722130 1.515396 2.570231 3.352933 2.807101 10 H 3.062206 2.176490 3.506987 4.068670 2.987945 11 H 3.631355 2.155877 2.951374 4.018809 3.861351 12 H 3.007613 2.181533 2.756272 3.445815 2.766137 13 C 1.515397 2.722134 3.352945 2.570245 2.160342 14 H 2.176492 3.061710 4.068290 3.506873 2.565685 15 H 2.155891 3.631404 4.019247 2.951967 2.451012 16 H 2.181527 3.008070 3.445808 2.755852 3.088093 6 7 8 9 10 6 H 0.000000 7 H 2.862282 0.000000 8 H 3.749423 2.884491 0.000000 9 C 2.160344 3.027576 4.393137 0.000000 10 H 2.565228 4.080711 5.096929 1.095236 0.000000 11 H 2.451415 3.069403 5.052100 1.098324 1.770229 12 H 3.088155 3.110228 4.385053 1.096295 1.768139 13 C 2.807126 4.393150 3.027590 3.901909 3.957145 14 H 2.987098 5.096485 4.080737 3.956812 3.713050 15 H 3.861498 5.052601 3.070238 4.755335 4.807494 16 H 2.766922 4.385053 3.109452 4.378075 4.543528 11 12 13 14 15 11 H 0.000000 12 H 1.764656 0.000000 13 C 4.755584 4.377511 0.000000 14 H 4.807470 4.542727 1.095236 0.000000 15 H 5.681808 5.054332 1.098321 1.770228 0.000000 16 H 5.055256 4.984479 1.096297 1.768136 1.764654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5259282 3.1162049 2.2423376 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 143.6655519724 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000474 0.000000 Rot= 1.000000 0.000000 0.000141 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) = 0.351082989725E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.73D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.58D-06 Max=5.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.94D-07 Max=7.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=7.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.08D-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 -0.001947666 0.000524006 -0.002413575 2 6 0.001947435 0.000524764 0.002413867 3 6 0.002279766 0.000954459 0.005433325 4 6 -0.002279365 0.000953821 -0.005434447 5 1 -0.000208523 -0.000185075 -0.000104054 6 1 0.000208518 -0.000184927 0.000104113 7 1 0.000458803 0.000046693 0.001130559 8 1 -0.000458742 0.000046575 -0.001130700 9 6 0.005154254 -0.000923629 -0.002080257 10 1 0.000661216 -0.000060857 -0.000108623 11 1 0.000165189 -0.000205296 -0.000552154 12 1 0.000786704 -0.000150454 -0.000281400 13 6 -0.005154400 -0.000923600 0.002081016 14 1 -0.000661078 -0.000060982 0.000107249 15 1 -0.000164880 -0.000204026 0.000552788 16 1 -0.000787231 -0.000151470 0.000282295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434447 RMS 0.001830357 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 = 0.000000055 at pt 17 Maximum DWI gradient std dev = 0.004610265 at pt 48 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 = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 4.84715 # 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 0.695402 -0.244555 -0.390916 2 6 0 -0.695399 -0.244552 0.390927 3 6 0 -0.618976 1.277114 0.259125 4 6 0 0.618966 1.277114 -0.259147 5 1 0 0.558579 -0.583260 -1.436427 6 1 0 -0.558589 -0.583229 1.436448 7 1 0 -1.346885 2.005867 0.515611 8 1 0 1.346869 2.005867 -0.515647 9 6 0 -1.930820 -0.886772 -0.205921 10 1 0 -1.815909 -1.970926 -0.312150 11 1 0 -2.801868 -0.706250 0.437940 12 1 0 -2.172724 -0.481333 -1.195437 13 6 0 1.930828 -0.886769 0.205930 14 1 0 1.815463 -1.970765 0.313283 15 1 0 2.801643 -0.707288 -0.438532 16 1 0 2.173410 -0.480476 1.194932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595496 0.000000 3 C 2.113202 1.529275 0.000000 4 C 1.529275 2.113202 1.342053 0.000000 5 H 1.107490 2.241965 2.778944 2.202414 0.000000 6 H 2.241976 1.107490 2.202411 2.778949 3.082447 7 H 3.171297 2.346139 1.061469 2.235151 3.760961 8 H 2.346139 3.171297 2.235151 1.061469 2.858814 9 C 2.709928 1.514906 2.572859 3.344644 2.793452 10 H 3.048483 2.174908 3.508386 4.059704 2.971164 11 H 3.623681 2.156985 2.954780 4.015192 3.849803 12 H 2.988221 2.180621 2.760801 3.429623 2.743808 13 C 1.514907 2.709933 3.344656 2.572872 2.161602 14 H 2.174909 3.047994 4.059328 3.508275 2.562501 15 H 2.156998 3.623732 4.015621 2.955352 2.458152 16 H 2.180615 2.988671 3.429619 2.760392 3.089061 6 7 8 9 10 6 H 0.000000 7 H 2.858805 0.000000 8 H 3.760966 2.884407 0.000000 9 C 2.161604 3.037918 4.382526 0.000000 10 H 2.562060 4.089017 5.085220 1.095391 0.000000 11 H 2.458547 3.078731 5.047467 1.098120 1.770355 12 H 3.089116 3.129834 4.363006 1.096376 1.768163 13 C 2.793477 4.382539 3.037931 3.883549 3.934698 14 H 2.970334 5.084779 4.089047 3.934368 3.684838 15 H 3.849949 5.047958 3.079533 4.741575 4.789003 16 H 2.744579 4.363010 3.129082 4.355706 4.517456 11 12 13 14 15 11 H 0.000000 12 H 1.764746 0.000000 13 C 4.741817 4.355153 0.000000 14 H 4.788975 4.516667 1.095390 0.000000 15 H 5.671643 5.036694 1.098118 1.770353 0.000000 16 H 5.037599 4.960116 1.096378 1.768161 1.764745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4928990 3.1389655 2.2551817 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 143.7455331242 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000469 0.000000 Rot= 1.000000 0.000000 0.000141 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) = 0.343424249493E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.97D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.72D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.57D-06 Max=5.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.97D-07 Max=6.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=7.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.75D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.10D-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 -0.001662595 0.000451761 -0.002101510 2 6 0.001662404 0.000452469 0.002101742 3 6 0.002134082 0.000799886 0.004811683 4 6 -0.002133683 0.000799279 -0.004812787 5 1 -0.000176066 -0.000168768 -0.000086179 6 1 0.000176066 -0.000168631 0.000086232 7 1 0.000439256 0.000032174 0.001002276 8 1 -0.000439200 0.000032060 -0.001002417 9 6 0.004457230 -0.000763590 -0.001853179 10 1 0.000571681 -0.000048280 -0.000094270 11 1 0.000145215 -0.000175337 -0.000492912 12 1 0.000688883 -0.000127971 -0.000244851 13 6 -0.004457399 -0.000763571 0.001853972 14 1 -0.000571481 -0.000048414 0.000092937 15 1 -0.000144917 -0.000174093 0.000493577 16 1 -0.000689474 -0.000128972 0.000245685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004812787 RMS 0.001608206 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 = 0.000000057 at pt 17 Maximum DWI gradient std dev = 0.005378837 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 5.03363 # 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 0.691875 -0.243645 -0.395393 2 6 0 -0.691872 -0.243641 0.395404 3 6 0 -0.614532 1.278716 0.269554 4 6 0 0.614523 1.278715 -0.269578 5 1 0 0.554159 -0.587688 -1.438740 6 1 0 -0.554169 -0.587652 1.438763 7 1 0 -1.336535 2.007677 0.541687 8 1 0 1.336521 2.007674 -0.541727 9 6 0 -1.921342 -0.888338 -0.209917 10 1 0 -1.801478 -1.972263 -0.314600 11 1 0 -2.798707 -0.710494 0.425705 12 1 0 -2.155325 -0.484399 -1.202036 13 6 0 1.921350 -0.888335 0.209928 14 1 0 1.801038 -1.972106 0.315698 15 1 0 2.798491 -0.711498 -0.426280 16 1 0 2.155995 -0.483568 1.201555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593774 0.000000 3 C 2.113395 1.529507 0.000000 4 C 1.529507 2.113394 1.342103 0.000000 5 H 1.107206 2.243891 2.787036 2.203189 0.000000 6 H 2.243901 1.107205 2.203185 2.787041 3.083571 7 H 3.171911 2.346363 1.061475 2.235210 3.772629 8 H 2.346363 3.171910 2.235210 1.061475 2.855281 9 C 2.697950 1.514478 2.575610 3.336209 2.780019 10 H 3.035039 2.173354 3.509836 4.050672 2.954618 11 H 3.616119 2.158153 2.958371 4.011297 3.838352 12 H 2.969038 2.179787 2.765537 3.413225 2.721764 13 C 1.514479 2.697955 3.336220 2.575622 2.162801 14 H 2.173354 3.034559 4.050303 3.509729 2.559174 15 H 2.158164 3.616171 4.011716 2.958922 2.465245 16 H 2.179782 2.969477 3.413223 2.765142 3.089964 6 7 8 9 10 6 H 0.000000 7 H 2.855271 0.000000 8 H 3.772634 2.884270 0.000000 9 C 2.162803 3.048575 4.371574 0.000000 10 H 2.558752 4.097478 5.073315 1.095546 0.000000 11 H 2.465629 3.088665 5.042269 1.097913 1.770475 12 H 3.090013 3.149830 4.340441 1.096455 1.768188 13 C 2.780043 4.371586 3.048587 3.865560 3.912733 14 H 2.953808 5.072879 4.097512 3.912408 3.657239 15 H 3.838496 5.042749 3.089431 4.728098 4.770924 16 H 2.722516 4.340449 3.149104 4.333679 4.491830 11 12 13 14 15 11 H 0.000000 12 H 1.764823 0.000000 13 C 4.728332 4.333138 0.000000 14 H 4.770893 4.491057 1.095546 0.000000 15 H 5.661670 5.019329 1.097911 1.770473 0.000000 16 H 5.020211 4.936064 1.096457 1.768186 1.764822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4604073 3.1614383 2.2680943 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 143.8240970816 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000459 0.000000 Rot= 1.000000 0.000000 0.000141 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) = 0.336744153948E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.26D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.72D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.56D-06 Max=5.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=6.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=7.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.74D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.09D-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 -0.001398658 0.000369857 -0.001794933 2 6 0.001398504 0.000370514 0.001795109 3 6 0.001960410 0.000646149 0.004170602 4 6 -0.001960016 0.000645572 -0.004171687 5 1 -0.000145608 -0.000151749 -0.000069463 6 1 0.000145612 -0.000151624 0.000069511 7 1 0.000412175 0.000016565 0.000868948 8 1 -0.000412122 0.000016456 -0.000869084 9 6 0.003775397 -0.000597922 -0.001620598 10 1 0.000481426 -0.000035708 -0.000081260 11 1 0.000126335 -0.000143473 -0.000431433 12 1 0.000591748 -0.000103815 -0.000208000 13 6 -0.003775582 -0.000597911 0.001621419 14 1 -0.000481170 -0.000035850 0.000079974 15 1 -0.000126052 -0.000142261 0.000432128 16 1 -0.000592400 -0.000104800 0.000208768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171687 RMS 0.001385251 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 = 0.000000059 at pt 17 Maximum DWI gradient std dev = 0.006384173 at pt 48 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 = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 5.22011 # 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 0.688426 -0.242810 -0.399829 2 6 0 -0.688424 -0.242804 0.399841 3 6 0 -0.609846 1.280182 0.280061 4 6 0 0.609838 1.280179 -0.280088 5 1 0 0.549912 -0.592333 -1.440945 6 1 0 -0.549922 -0.592293 1.440968 7 1 0 -1.325468 2.009370 0.568012 8 1 0 1.325456 2.009365 -0.568056 9 6 0 -1.912042 -0.889727 -0.213973 10 1 0 -1.787442 -1.973425 -0.317079 11 1 0 -2.795610 -0.714434 0.413350 12 1 0 -2.138013 -0.487204 -1.208609 13 6 0 1.912049 -0.889724 0.213986 14 1 0 1.787010 -1.973273 0.318137 15 1 0 2.795404 -0.715401 -0.413903 16 1 0 2.138662 -0.486403 1.208154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592228 0.000000 3 C 2.113591 1.529708 0.000000 4 C 1.529709 2.113590 1.342161 0.000000 5 H 1.106921 2.245916 2.795212 2.203968 0.000000 6 H 2.245925 1.106920 2.203964 2.795215 3.084649 7 H 3.172507 2.346571 1.061483 2.235263 3.784417 8 H 2.346571 3.172507 2.235263 1.061483 2.851706 9 C 2.686165 1.514106 2.578427 3.327572 2.766789 10 H 3.021887 2.171834 3.511306 4.041566 2.938318 11 H 3.608628 2.159363 2.962064 4.007045 3.826988 12 H 2.950019 2.179025 2.770394 3.396538 2.699995 13 C 1.514107 2.686170 3.327583 2.578438 2.163944 14 H 2.171833 3.021418 4.041204 3.511204 2.555733 15 H 2.159374 3.608682 4.007451 2.962591 2.472285 16 H 2.179021 2.950445 3.396539 2.770014 3.090804 6 7 8 9 10 6 H 0.000000 7 H 2.851697 0.000000 8 H 3.784421 2.884102 0.000000 9 C 2.163947 3.059466 4.360218 0.000000 10 H 2.555330 4.106028 5.061199 1.095700 0.000000 11 H 2.472657 3.099088 5.036409 1.097704 1.770590 12 H 3.090847 3.170094 4.317265 1.096534 1.768213 13 C 2.766813 4.360229 3.059477 3.847964 3.891359 14 H 2.937534 5.060770 4.106065 3.891041 3.630455 15 H 3.827128 5.036876 3.099816 4.714914 4.753364 16 H 2.700723 4.317275 3.169398 4.311998 4.466751 11 12 13 14 15 11 H 0.000000 12 H 1.764885 0.000000 13 C 4.715138 4.311473 0.000000 14 H 4.753330 4.465999 1.095700 0.000000 15 H 5.651883 5.002222 1.097702 1.770588 0.000000 16 H 5.003075 4.912300 1.096536 1.768212 1.764885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4286915 3.1835884 2.2811210 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 143.9017666829 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000443 0.000000 Rot= 1.000000 0.000000 0.000140 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) = 0.331051884258E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.24D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.72D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.55D-06 Max=5.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=6.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=7.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.73D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.06D-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 -0.001149458 0.000282228 -0.001494108 2 6 0.001149341 0.000282828 0.001494241 3 6 0.001758934 0.000494954 0.003514549 4 6 -0.001758542 0.000494422 -0.003515612 5 1 -0.000116873 -0.000134012 -0.000053741 6 1 0.000116880 -0.000133898 0.000053782 7 1 0.000377735 0.000000393 0.000731396 8 1 -0.000377688 0.000000290 -0.000731530 9 6 0.003103448 -0.000430730 -0.001382758 10 1 0.000391016 -0.000023465 -0.000069423 11 1 0.000107736 -0.000110669 -0.000368128 12 1 0.000494948 -0.000078772 -0.000171027 13 6 -0.003103648 -0.000430727 0.001383600 14 1 -0.000390705 -0.000023609 0.000068191 15 1 -0.000107475 -0.000109497 0.000368851 16 1 -0.000495648 -0.000079738 0.000171717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515612 RMS 0.001161332 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 = 0.000000061 at pt 25 Maximum DWI gradient std dev = 0.007769670 at pt 72 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 = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 5.40658 # 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 0.685042 -0.242095 -0.404235 2 6 0 -0.685040 -0.242086 0.404246 3 6 0 -0.604901 1.281467 0.290658 4 6 0 0.604894 1.281463 -0.290689 5 1 0 0.545841 -0.597269 -1.443036 6 1 0 -0.545851 -0.597225 1.443061 7 1 0 -1.313653 2.010893 0.594600 8 1 0 1.313643 2.010883 -0.594649 9 6 0 -1.902954 -0.890867 -0.218104 10 1 0 -1.773940 -1.974351 -0.319643 11 1 0 -2.792593 -0.717930 0.400867 12 1 0 -2.120787 -0.489621 -1.215157 13 6 0 1.902960 -0.890865 0.218120 14 1 0 1.773520 -1.974205 0.320654 15 1 0 2.792398 -0.718852 -0.401394 16 1 0 2.121411 -0.488855 1.214732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590839 0.000000 3 C 2.113781 1.529883 0.000000 4 C 1.529883 2.113781 1.342226 0.000000 5 H 1.106632 2.248038 2.803490 2.204773 0.000000 6 H 2.248047 1.106632 2.204769 2.803493 3.085668 7 H 3.173075 2.346765 1.061495 2.235314 3.796339 8 H 2.346765 3.173074 2.235314 1.061495 2.848112 9 C 2.674561 1.513787 2.581243 3.318673 2.753771 10 H 3.009063 2.170359 3.512759 4.032371 2.922285 11 H 3.601188 2.160606 2.965760 4.002342 3.815715 12 H 2.931134 2.178327 2.775274 3.379455 2.678512 13 C 1.513787 2.674566 3.318683 2.581253 2.165043 14 H 2.170358 3.008611 4.032021 3.512662 2.552205 15 H 2.160615 3.601242 4.002732 2.966258 2.479278 16 H 2.178324 2.931543 3.379457 2.774912 3.091586 6 7 8 9 10 6 H 0.000000 7 H 2.848102 0.000000 8 H 3.796342 2.883921 0.000000 9 C 2.165046 3.070501 4.348383 0.000000 10 H 2.551824 4.114593 5.048850 1.095852 0.000000 11 H 2.479635 3.109866 5.029776 1.097493 1.770702 12 H 3.091622 3.190494 4.293351 1.096615 1.768240 13 C 2.753793 4.348394 3.070510 3.830832 3.870752 14 H 2.921532 5.048434 4.114632 3.870444 3.604782 15 H 3.815851 5.030226 3.110550 4.702076 4.736497 16 H 2.679209 4.293363 3.189833 4.290704 4.442382 11 12 13 14 15 11 H 0.000000 12 H 1.764931 0.000000 13 C 4.702289 4.290201 0.000000 14 H 4.736459 4.441659 1.095853 0.000000 15 H 5.642318 4.985394 1.097491 1.770700 0.000000 16 H 4.986209 4.888824 1.096616 1.768239 1.764932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3980693 3.2053175 2.2943008 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 143.9789314781 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000418 0.000000 Rot= 1.000000 0.000000 0.000140 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) = 0.326355572240E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.71D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.54D-06 Max=5.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.89D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=7.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.73D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.03D-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 -0.000910870 0.000192056 -0.001198114 2 6 0.000910792 0.000192603 0.001198207 3 6 0.001529918 0.000348633 0.002847055 4 6 -0.001529540 0.000348138 -0.002848085 5 1 -0.000089618 -0.000115492 -0.000038814 6 1 0.000089629 -0.000115388 0.000038853 7 1 0.000336147 -0.000015932 0.000590455 8 1 -0.000336104 -0.000016029 -0.000590586 9 6 0.002438628 -0.000266100 -0.001139938 10 1 0.000300995 -0.000011884 -0.000058547 11 1 0.000088977 -0.000077719 -0.000303181 12 1 0.000398155 -0.000053609 -0.000134041 13 6 -0.002438828 -0.000266101 0.001140791 14 1 -0.000300638 -0.000012032 0.000057375 15 1 -0.000088745 -0.000076594 0.000303924 16 1 -0.000398897 -0.000054551 0.000134645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848085 RMS 0.000936650 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 = 0.000000063 at pt 25 Maximum DWI gradient std dev = 0.009811167 at pt 72 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.59305 # 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 0.681714 -0.241568 -0.408616 2 6 0 -0.681713 -0.241558 0.408629 3 6 0 -0.599672 1.282505 0.301374 4 6 0 0.599667 1.282498 -0.301409 5 1 0 0.541961 -0.602626 -1.444998 6 1 0 -0.541971 -0.602577 1.445024 7 1 0 -1.301037 2.012166 0.621502 8 1 0 1.301030 2.012152 -0.621558 9 6 0 -1.894151 -0.891647 -0.222338 10 1 0 -1.761211 -1.974945 -0.322381 11 1 0 -2.789704 -0.720759 0.388243 12 1 0 -2.103674 -0.491453 -1.221683 13 6 0 1.894156 -0.891644 0.222357 14 1 0 1.760808 -1.974806 0.323335 15 1 0 2.789523 -0.721627 -0.388736 16 1 0 2.104262 -0.490730 1.221292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589598 0.000000 3 C 2.113962 1.530033 0.000000 4 C 1.530033 2.113961 1.342298 0.000000 5 H 1.106337 2.250262 2.811914 2.205633 0.000000 6 H 2.250270 1.106336 2.205629 2.811917 3.086606 7 H 3.173604 2.346944 1.061508 2.235365 3.808438 8 H 2.346945 3.173603 2.235365 1.061508 2.844522 9 C 2.663153 1.513519 2.583966 3.309423 2.740999 10 H 2.996651 2.168945 3.514145 4.023073 2.906567 11 H 3.593794 2.161869 2.969318 3.997061 3.804566 12 H 2.912372 2.177691 2.780045 3.361824 2.657370 13 C 1.513520 2.663157 3.309433 2.583975 2.166111 14 H 2.168942 2.996220 4.022738 3.514055 2.548621 15 H 2.161877 3.593847 3.997430 2.969783 2.486239 16 H 2.177688 2.912759 3.361826 2.779706 3.092314 6 7 8 9 10 6 H 0.000000 7 H 2.844513 0.000000 8 H 3.808441 2.883739 0.000000 9 C 2.166114 3.081554 4.335966 0.000000 10 H 2.548266 4.123072 5.036245 1.096000 0.000000 11 H 2.486576 3.120804 5.022211 1.097282 1.770809 12 H 3.092345 3.210867 4.268513 1.096698 1.768268 13 C 2.741019 4.335976 3.081562 3.814318 3.851232 14 H 2.905854 5.035846 4.123112 3.850937 3.580722 15 H 3.804695 5.022638 3.121437 4.689712 4.720635 16 H 2.658028 4.268524 3.210249 4.269907 4.419016 11 12 13 14 15 11 H 0.000000 12 H 1.764959 0.000000 13 C 4.689910 4.269432 0.000000 14 H 4.720594 4.418330 1.096001 0.000000 15 H 5.633070 4.968920 1.097280 1.770807 0.000000 16 H 4.969687 4.865682 1.096699 1.768268 1.764961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3690366 3.2264163 2.3076658 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 144.0558451524 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000381 0.000000 Rot= 1.000000 0.000000 0.000140 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) = 0.322660746185E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.71D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.86D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.72D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=9.97D-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 -0.000680486 0.000102585 -0.000905923 2 6 0.000680439 0.000103073 0.000905987 3 6 0.001273900 0.000210219 0.002171058 4 6 -0.001273540 0.000209764 -0.002172050 5 1 -0.000063711 -0.000095995 -0.000024485 6 1 0.000063722 -0.000095902 0.000024521 7 1 0.000287684 -0.000032091 0.000446884 8 1 -0.000287645 -0.000032181 -0.000447002 9 6 0.001781142 -0.000108747 -0.000892374 10 1 0.000212143 -0.000001384 -0.000048380 11 1 0.000069856 -0.000045431 -0.000236684 12 1 0.000301255 -0.000029175 -0.000097147 13 6 -0.001781325 -0.000108744 0.000893221 14 1 -0.000211746 -0.000001532 0.000047285 15 1 -0.000069668 -0.000044370 0.000237442 16 1 -0.000302020 -0.000030089 0.000097647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172050 RMS 0.000712016 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 = 0.000000066 at pt 25 Maximum DWI gradient std dev = 0.013117584 at pt 72 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 5.77951 # 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 0.678442 -0.241360 -0.412978 2 6 0 -0.678441 -0.241347 0.412990 3 6 0 -0.594113 1.283163 0.312267 4 6 0 0.594110 1.283154 -0.312307 5 1 0 0.538317 -0.608652 -1.446785 6 1 0 -0.538325 -0.608597 1.446813 7 1 0 -1.287526 2.013052 0.648832 8 1 0 1.287522 2.013033 -0.648896 9 6 0 -1.885799 -0.891854 -0.226723 10 1 0 -1.749725 -1.975023 -0.325454 11 1 0 -2.787052 -0.722508 0.375467 12 1 0 -2.086759 -0.492340 -1.228192 13 6 0 1.885803 -0.891852 0.226747 14 1 0 1.749349 -1.974896 0.326336 15 1 0 2.786889 -0.723306 -0.375915 16 1 0 2.087299 -0.491672 1.227844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588507 0.000000 3 C 2.114131 1.530159 0.000000 4 C 1.530160 2.114130 1.342373 0.000000 5 H 1.106027 2.252593 2.820572 2.206600 0.000000 6 H 2.252600 1.106027 2.206596 2.820574 3.087404 7 H 3.174090 2.347109 1.061525 2.235418 3.820817 8 H 2.347109 3.174089 2.235418 1.061525 2.840980 9 C 2.652012 1.513310 2.586439 3.299687 2.728569 10 H 2.984836 2.167622 3.515382 4.013659 2.891278 11 H 3.586474 2.163137 2.972489 3.990986 3.793632 12 H 2.893770 2.177117 2.784496 3.343394 2.636728 13 C 1.513310 2.652016 3.299695 2.586446 2.167171 14 H 2.167619 2.984437 4.013348 3.515300 2.545030 15 H 2.163144 3.586526 3.991326 2.972912 2.493188 16 H 2.177114 2.894126 3.343395 2.784185 3.093003 6 7 8 9 10 6 H 0.000000 7 H 2.840972 0.000000 8 H 3.820819 2.883569 0.000000 9 C 2.167174 3.092411 4.322796 0.000000 10 H 2.544709 4.131296 5.023353 1.096138 0.000000 11 H 2.493497 3.131548 5.013447 1.097072 1.770913 12 H 3.093027 3.230941 4.242434 1.096785 1.768298 13 C 2.728587 4.322805 3.092418 3.798765 3.833438 14 H 2.890621 5.022981 4.131336 3.833165 3.559262 15 H 3.793750 5.013843 3.132119 4.678106 4.706401 16 H 2.637332 4.242445 3.230378 4.249873 4.397251 11 12 13 14 15 11 H 0.000000 12 H 1.764968 0.000000 13 C 4.678286 4.249436 0.000000 14 H 4.706359 4.396619 1.096139 0.000000 15 H 5.624357 4.952996 1.097072 1.770910 0.000000 16 H 4.953698 4.843023 1.096786 1.768298 1.764970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3425328 3.2464273 2.3212316 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 144.1325487839 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000320 0.000000 Rot= 1.000000 -0.000001 0.000139 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) = 0.319966855983E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.97D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.70D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.52D-06 Max=5.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=6.89D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=7.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.72D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=9.72D-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 -0.000457607 0.000018381 -0.000617582 2 6 0.000457589 0.000018800 0.000617627 3 6 0.000992223 0.000084390 0.001489597 4 6 -0.000991887 0.000083986 -0.001490525 5 1 -0.000039150 -0.000075080 -0.000010559 6 1 0.000039160 -0.000074997 0.000010596 7 1 0.000232827 -0.000047777 0.000301476 8 1 -0.000232793 -0.000047863 -0.000301580 9 6 0.001136461 0.000034326 -0.000640357 10 1 0.000125978 0.000007431 -0.000038598 11 1 0.000050392 -0.000014966 -0.000168822 12 1 0.000204641 -0.000006695 -0.000060464 13 6 -0.001136601 0.000034338 0.000641173 14 1 -0.000125550 0.000007292 0.000037603 15 1 -0.000050279 -0.000013994 0.000169586 16 1 -0.000205406 -0.000007573 0.000060829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490525 RMS 0.000489699 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 = 0.000000070 at pt 25 Maximum DWI gradient std dev = 0.019294806 at pt 72 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 = 0.18640 NET REACTION COORDINATE UP TO THIS POINT = 5.96591 # 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 0.675253 -0.241774 -0.417296 2 6 0 -0.675252 -0.241757 0.417309 3 6 0 -0.588146 1.283139 0.323434 4 6 0 0.588146 1.283126 -0.323483 5 1 0 0.535036 -0.615917 -1.448268 6 1 0 -0.535044 -0.615854 1.448299 7 1 0 -1.272971 2.013237 0.676774 8 1 0 1.272971 2.013211 -0.676850 9 6 0 -1.878346 -0.890995 -0.231358 10 1 0 -1.740652 -1.974159 -0.329223 11 1 0 -2.784919 -0.722202 0.362576 12 1 0 -2.070346 -0.491434 -1.234667 13 6 0 1.878347 -0.890994 0.231388 14 1 0 1.740317 -1.974047 0.330002 15 1 0 2.784782 -0.722898 -0.362955 16 1 0 2.070811 -0.490848 1.234376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587587 0.000000 3 C 2.114290 1.530264 0.000000 4 C 1.530265 2.114289 1.342447 0.000000 5 H 1.105689 2.255033 2.829644 2.207788 0.000000 6 H 2.255039 1.105688 2.207784 2.829645 3.087907 7 H 3.174531 2.347252 1.061545 2.235471 3.833686 8 H 2.347252 3.174530 2.235471 1.061545 2.837596 9 C 2.641388 1.513180 2.588295 3.289206 2.716791 10 H 2.974140 2.166472 3.516279 4.004152 2.876776 11 H 3.579358 2.164375 2.974683 3.983665 3.783195 12 H 2.875542 2.176614 2.788137 3.323688 2.617086 13 C 1.513180 2.641391 3.289212 2.588301 2.168271 14 H 2.166468 2.973790 4.003879 3.516208 2.541548 15 H 2.164380 3.579405 3.983962 2.975046 2.500141 16 H 2.176612 2.875850 3.323688 2.787868 3.093675 6 7 8 9 10 6 H 0.000000 7 H 2.837588 0.000000 8 H 3.833687 2.883421 0.000000 9 C 2.168273 3.102539 4.308558 0.000000 10 H 2.541273 4.138850 5.010178 1.096257 0.000000 11 H 2.500408 3.141231 5.002936 1.096870 1.771010 12 H 3.093693 3.250045 4.214520 1.096878 1.768332 13 C 2.716805 4.308565 3.102544 3.785087 3.818990 14 H 2.876203 5.009850 4.138887 3.818750 3.542841 15 H 3.783298 5.003282 3.141718 4.668012 4.695353 16 H 2.617608 4.214528 3.249560 4.231352 4.378619 11 12 13 14 15 11 H 0.000000 12 H 1.764952 0.000000 13 C 4.668164 4.230974 0.000000 14 H 4.695311 4.378069 1.096258 0.000000 15 H 5.616758 4.938190 1.096870 1.771008 0.000000 16 H 4.938794 4.821344 1.096879 1.768332 1.764955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3208768 3.2641454 2.3349323 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 144.2084033401 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000204 0.000000 Rot= 1.000000 -0.000001 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318256726144E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.94D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.16D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.70D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.51D-06 Max=5.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=6.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=7.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.71D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=9.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245034 -0.000051048 -0.000336840 2 6 0.000245058 -0.000050712 0.000336897 3 6 0.000689429 -0.000018761 0.000810044 4 6 -0.000689135 -0.000019112 -0.000810868 5 1 -0.000016279 -0.000051643 0.000003215 6 1 0.000016286 -0.000051579 -0.000003174 7 1 0.000172674 -0.000062320 0.000156003 8 1 -0.000172654 -0.000062401 -0.000156097 9 6 0.000525322 0.000147915 -0.000385283 10 1 0.000046493 0.000013507 -0.000028620 11 1 0.000031056 0.000011213 -0.000100353 12 1 0.000110373 0.000011190 -0.000024314 13 6 -0.000525355 0.000147950 0.000386019 14 1 -0.000046047 0.000013394 0.000027773 15 1 -0.000031092 0.000012044 0.000101114 16 1 -0.000111094 0.000010364 0.000024483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810868 RMS 0.000277139 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 = 0.000000073 at pt 12 Maximum DWI gradient std dev = 0.034066861 at pt 73 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 = 0.18614 NET REACTION COORDINATE UP TO THIS POINT = 6.15205 # 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 0.672375 -0.243779 -0.421318 2 6 0 -0.672375 -0.243755 0.421332 3 6 0 -0.581784 1.281451 0.334766 4 6 0 0.581788 1.281432 -0.334829 5 1 0 0.532667 -0.625993 -1.448961 6 1 0 -0.532674 -0.625914 1.448996 7 1 0 -1.257537 2.011721 0.704862 8 1 0 1.257544 2.011682 -0.704961 9 6 0 -1.873550 -0.887509 -0.236369 10 1 0 -1.738147 -1.970989 -0.334670 11 1 0 -2.784321 -0.716699 0.350204 12 1 0 -2.056068 -0.486068 -1.240808 13 6 0 1.873547 -0.887509 0.236411 14 1 0 1.737897 -1.970909 0.335265 15 1 0 2.784226 -0.717211 -0.350456 16 1 0 2.056395 -0.485629 1.240616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586951 0.000000 3 C 2.114451 1.530344 0.000000 4 C 1.530345 2.114450 1.342481 0.000000 5 H 1.105286 2.257482 2.839370 2.209519 0.000000 6 H 2.257486 1.105285 2.209516 2.839371 3.087572 7 H 3.174921 2.347333 1.061559 2.235486 3.847248 8 H 2.347334 3.174920 2.235486 1.061559 2.834839 9 C 2.632552 1.513212 2.588289 3.277603 2.707148 10 H 2.966712 2.165813 3.516204 3.995040 2.864831 11 H 3.573185 2.165421 2.973889 3.973976 3.774603 12 H 2.859138 2.176243 2.789278 3.301990 2.600857 13 C 1.513212 2.632553 3.277607 2.588293 2.169522 14 H 2.165810 2.966459 3.994842 3.516154 2.538668 15 H 2.165427 3.573221 3.974192 2.974148 2.506900 16 H 2.176242 2.859356 3.301988 2.789086 3.094394 6 7 8 9 10 6 H 0.000000 7 H 2.834833 0.000000 8 H 3.847248 2.883268 0.000000 9 C 2.169524 3.109811 4.292858 0.000000 10 H 2.538475 4.144104 4.997294 1.096324 0.000000 11 H 2.507090 3.146606 4.989400 1.096699 1.771095 12 H 3.094404 3.265308 4.184007 1.096981 1.768376 13 C 2.707156 4.292862 3.109814 3.776805 3.813712 14 H 2.864419 4.997056 4.144133 3.813537 3.540013 15 H 3.774677 4.989651 3.146949 4.662284 4.692980 16 H 2.601227 4.184009 3.264964 4.217518 4.368795 11 12 13 14 15 11 H 0.000000 12 H 1.764898 0.000000 13 C 4.662388 4.217251 0.000000 14 H 4.692943 4.368401 1.096325 0.000000 15 H 5.612454 4.926926 1.096699 1.771094 0.000000 16 H 4.927348 4.803106 1.096982 1.768378 1.764902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3124696 3.2749692 2.3479376 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 144.2779654999 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000100 0.000001 Rot= 1.000000 -0.000002 0.000126 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) = 0.317449964514E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.70D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=5.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.71D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=9.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061794 -0.000075982 -0.000089237 2 6 0.000061912 -0.000075781 0.000089278 3 6 0.000384345 -0.000065885 0.000186758 4 6 -0.000384133 -0.000066146 -0.000187374 5 1 0.000002883 -0.000022954 0.000017011 6 1 -0.000002882 -0.000022929 -0.000016951 7 1 0.000109397 -0.000069583 0.000023507 8 1 -0.000109409 -0.000069667 -0.000023566 9 6 0.000046848 0.000178574 -0.000140956 10 1 -0.000010211 0.000016421 -0.000016724 11 1 0.000014884 0.000024298 -0.000036328 12 1 0.000030043 0.000015227 0.000008778 13 6 -0.000046586 0.000178656 0.000141459 14 1 0.000010647 0.000016417 0.000016161 15 1 -0.000015351 0.000024843 0.000037117 16 1 -0.000030592 0.000014490 -0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384345 RMS 0.000108168 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 = 0.000000064 at pt 31 Maximum DWI gradient std dev = 0.088354322 at pt 74 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 = 0.18337 NET REACTION COORDINATE UP TO THIS POINT = 6.33542 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.983096 -0.167664 -0.404732 2 6 0 -0.983082 -0.167685 0.404727 3 6 0 -0.692469 1.180846 0.093898 4 6 0 0.692453 1.180857 -0.093895 5 1 0 0.504166 -0.664413 -1.251007 6 1 0 -0.504131 -0.664430 1.250990 7 1 0 -1.397831 1.965847 -0.090138 8 1 0 1.397803 1.965869 0.090150 9 6 0 -2.188720 -0.858588 -0.127717 10 1 0 -2.016241 -1.935472 -0.253074 11 1 0 -3.045235 -0.743678 0.553228 12 1 0 -2.498875 -0.462975 -1.104102 13 6 0 2.188726 -0.858576 0.127719 14 1 0 2.015671 -1.935205 0.254517 15 1 0 3.044826 -0.745044 -0.553975 16 1 0 2.499804 -0.461968 1.103404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126283 0.000000 3 C 2.207856 1.414074 0.000000 4 C 1.414072 2.207851 1.397596 0.000000 5 H 1.091932 2.280373 2.577922 2.186180 0.000000 6 H 2.280359 1.091930 2.186179 2.577908 2.697527 7 H 3.212422 2.229096 1.071276 2.232826 3.447242 8 H 2.229092 3.212417 2.232826 1.071278 3.084748 9 C 3.257995 1.488089 2.539128 3.530105 2.924230 10 H 3.484848 2.150626 3.403556 4.132053 2.993979 11 H 4.180543 2.146229 3.074132 4.253577 3.982436 12 H 3.563770 2.159026 2.720377 3.729246 3.013373 13 C 1.488088 3.257979 3.530109 2.539140 2.185480 14 H 2.150587 3.484137 4.131537 3.403254 2.483176 15 H 2.146246 4.180490 4.253959 3.074805 2.635774 16 H 2.159048 3.564441 3.729416 2.720094 3.093025 6 7 8 9 10 6 H 0.000000 7 H 3.084751 0.000000 8 H 3.447227 2.801442 0.000000 9 C 2.185492 2.933317 4.570358 0.000000 10 H 2.482787 3.953387 5.195571 1.097790 0.000000 11 H 2.636354 3.235644 5.224622 1.100231 1.768990 12 H 3.092903 2.852998 4.744431 1.098195 1.767889 13 C 2.924193 4.570363 2.933336 4.384892 4.357344 14 H 2.992863 5.195093 3.953120 4.356847 4.063737 15 H 3.982398 5.225062 3.236762 5.252104 5.207884 16 H 3.014365 4.744511 2.852276 4.863664 4.940233 11 12 13 14 15 11 H 0.000000 12 H 1.767497 0.000000 13 C 5.252486 4.862868 0.000000 14 H 5.207854 4.939073 1.097796 0.000000 15 H 6.189891 5.578066 1.100229 1.768983 0.000000 16 H 5.579383 5.464419 1.098193 1.767886 1.767509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2787013 2.4712064 1.9198763 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 140.9205270956 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.002149 -0.000003 Rot= 0.999999 0.000008 -0.001186 0.000002 Ang= 0.14 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) = 0.829596643666E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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=8.76D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.28D-04 Max=3.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.51D-05 Max=5.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=9.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.96D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=7.72D-08 Max=6.46D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.35D-08 Max=8.80D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=7.96D-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 0.004210222 0.001911609 -0.001522452 2 6 -0.004210390 0.001912286 0.001521380 3 6 -0.001434172 -0.001672726 -0.000874251 4 6 0.001434939 -0.001671053 0.000874832 5 1 -0.000153158 -0.000178349 0.000692072 6 1 0.000152378 -0.000178026 -0.000691135 7 1 0.000107095 -0.000151536 -0.000533127 8 1 -0.000107506 -0.000151520 0.000532981 9 6 -0.002152948 0.000189013 0.000699574 10 1 0.000004525 0.000052438 0.000057434 11 1 -0.000259924 -0.000133217 -0.000042276 12 1 -0.000136665 -0.000018489 0.000024479 13 6 0.002153786 0.000188867 -0.000700177 14 1 -0.000004592 0.000052515 -0.000057490 15 1 0.000259691 -0.000132988 0.000042654 16 1 0.000136720 -0.000018823 -0.000024497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210390 RMS 0.001215245 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 = 0.000001357 at pt 1 Maximum DWI gradient std dev = 0.032189207 at pt 27 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 = 0.18650 NET REACTION COORDINATE UP TO THIS POINT = 0.18650 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996132 -0.161728 -0.408745 2 6 0 -0.996119 -0.161748 0.408741 3 6 0 -0.696318 1.175716 0.091207 4 6 0 0.696303 1.175728 -0.091204 5 1 0 0.494740 -0.674198 -1.232858 6 1 0 -0.494718 -0.674205 1.232854 7 1 0 -1.395846 1.962228 -0.109811 8 1 0 1.395817 1.962253 0.109817 9 6 0 -2.195201 -0.857960 -0.125633 10 1 0 -2.016265 -1.933956 -0.251092 11 1 0 -3.054821 -0.748241 0.552151 12 1 0 -2.503949 -0.463608 -1.103218 13 6 0 2.195207 -0.857949 0.125634 14 1 0 2.015695 -1.933687 0.252527 15 1 0 3.054409 -0.749598 -0.552896 16 1 0 2.504881 -0.462611 1.102525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153450 0.000000 3 C 2.214293 1.406954 0.000000 4 C 1.406953 2.214290 1.404517 0.000000 5 H 1.092328 2.275986 2.567868 2.183168 0.000000 6 H 2.275987 1.092326 2.183164 2.567861 2.656833 7 H 3.212804 2.222600 1.071611 2.235178 3.433117 8 H 2.222599 3.212801 2.235177 1.071611 3.092828 9 C 3.278643 1.485956 2.535648 3.535233 2.914703 10 H 3.498598 2.148674 3.395510 4.129616 2.975903 11 H 4.204467 2.145412 3.078411 4.264562 3.973804 12 H 3.581060 2.156546 2.716903 3.735399 3.008868 13 C 1.485956 3.278629 3.535236 2.535660 2.184228 14 H 2.148634 3.497883 4.129094 3.395203 2.471029 15 H 2.145431 4.204413 4.264933 3.079075 2.649517 16 H 2.156569 3.581739 3.735579 2.716633 3.088600 6 7 8 9 10 6 H 0.000000 7 H 3.092824 0.000000 8 H 3.433110 2.800289 0.000000 9 C 2.184238 2.931327 4.572138 0.000000 10 H 2.470663 3.947800 5.191628 1.097964 0.000000 11 H 2.650088 3.246079 5.229781 1.100171 1.769101 12 H 3.088461 2.845950 4.750203 1.098413 1.768015 13 C 2.914686 4.572143 2.931350 4.397593 4.363051 14 H 2.974812 5.191151 3.947526 4.362549 4.063291 15 H 3.973775 5.230210 3.247192 5.268083 5.215891 16 H 3.009876 4.750292 2.845252 4.873956 4.943470 11 12 13 14 15 11 H 0.000000 12 H 1.767688 0.000000 13 C 5.268467 4.873156 0.000000 14 H 5.215859 4.942303 1.097970 0.000000 15 H 6.208367 5.592851 1.100168 1.769095 0.000000 16 H 5.594174 5.472996 1.098411 1.768011 1.767699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3103745 2.4528436 1.9110854 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 140.8680824251 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000696 0.000000 Rot= 1.000000 0.000000 0.000085 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) = 0.822237940390E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=1.53D-02 Max=8.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.08D-04 Max=3.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=4.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=8.58D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=1.98D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.48D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=5.90D-08 Max=3.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.84D-09 Max=4.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007920128 0.003508464 -0.002615901 2 6 -0.007920456 0.003508618 0.002616163 3 6 -0.002452634 -0.003066211 -0.001746274 4 6 0.002452835 -0.003066314 0.001746211 5 1 -0.000337774 -0.000397852 0.001087170 6 1 0.000337825 -0.000397874 -0.001086856 7 1 0.000161990 -0.000236253 -0.001007863 8 1 -0.000161959 -0.000236218 0.001007769 9 6 -0.004157338 0.000378943 0.001333452 10 1 -0.000004920 0.000091286 0.000108232 11 1 -0.000500009 -0.000244407 -0.000064939 12 1 -0.000271271 -0.000034118 0.000048997 13 6 0.004157423 0.000379138 -0.001333672 14 1 0.000004725 0.000091497 -0.000108464 15 1 0.000499731 -0.000244233 0.000064823 16 1 0.000271704 -0.000034466 -0.000048846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007920456 RMS 0.002259430 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 = 0.000002321 at pt 27 Maximum DWI gradient std dev = 0.018414737 at pt 23 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 0.37294 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009119 -0.155957 -0.412709 2 6 0 -1.009106 -0.155978 0.412706 3 6 0 -0.700159 1.170675 0.088290 4 6 0 0.700144 1.170687 -0.088287 5 1 0 0.486878 -0.683287 -1.214921 6 1 0 -0.486856 -0.683293 1.214920 7 1 0 -1.393557 1.958566 -0.129578 8 1 0 1.393528 1.958592 0.129583 9 6 0 -2.202085 -0.857310 -0.123447 10 1 0 -2.016534 -1.932359 -0.249013 11 1 0 -3.064745 -0.752894 0.551128 12 1 0 -2.509386 -0.464239 -1.102232 13 6 0 2.202091 -0.857298 0.123447 14 1 0 2.015960 -1.932085 0.250445 15 1 0 3.064327 -0.754250 -0.551875 16 1 0 2.510327 -0.463248 1.101541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.180491 0.000000 3 C 2.220942 1.400251 0.000000 4 C 1.400250 2.220939 1.411392 0.000000 5 H 1.092867 2.272706 2.558240 2.179910 0.000000 6 H 2.272707 1.092865 2.179906 2.558234 2.617687 7 H 3.213133 2.216568 1.071933 2.237419 3.419561 8 H 2.216567 3.213131 2.237418 1.071934 3.099876 9 C 3.299606 1.484091 2.532458 3.540755 2.907253 10 H 3.512403 2.146698 3.387542 4.127356 2.959769 11 H 4.228674 2.145023 3.083117 4.275911 3.967090 12 H 3.598660 2.154275 2.713594 3.741945 3.006372 13 C 1.484091 3.299592 3.540758 2.532469 2.182537 14 H 2.146656 3.511681 4.126829 3.387227 2.458635 15 H 2.145041 4.228617 4.276272 3.083773 2.662313 16 H 2.154299 3.599349 3.742138 2.713336 3.083628 6 7 8 9 10 6 H 0.000000 7 H 3.099872 0.000000 8 H 3.419555 2.799109 0.000000 9 C 2.182549 2.929661 4.574031 0.000000 10 H 2.458288 3.942292 5.187616 1.098147 0.000000 11 H 2.662889 3.257031 5.235080 1.100062 1.769212 12 H 3.083472 2.839210 4.756071 1.098616 1.768123 13 C 2.907237 4.574036 2.929684 4.411092 4.369358 14 H 2.958678 5.187137 3.942004 4.368849 4.063307 15 H 3.967052 5.235498 3.258138 5.284815 5.224445 16 H 3.007387 4.756170 2.838529 4.884947 4.947197 11 12 13 14 15 11 H 0.000000 12 H 1.767865 0.000000 13 C 5.285204 4.884138 0.000000 14 H 5.224410 4.946014 1.098153 0.000000 15 H 6.227531 5.608322 1.100059 1.769206 0.000000 16 H 5.609659 5.482165 1.098614 1.768120 1.767876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3417263 2.4339874 1.9018770 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 140.8081962425 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000670 0.000000 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.811017251521E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=8.86D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.47D-03 Max=2.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.93D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.63D-05 Max=5.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.17D-05 Max=7.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.76D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=6.75D-08 Max=4.96D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=8.66D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=6.68D-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 0.010755923 0.004622843 -0.003413468 2 6 -0.010756116 0.004622886 0.003413829 3 6 -0.003213373 -0.004085557 -0.002596808 4 6 0.003213559 -0.004085648 0.002596813 5 1 -0.000386948 -0.000525396 0.001360120 6 1 0.000386961 -0.000525348 -0.001360073 7 1 0.000218231 -0.000302911 -0.001380082 8 1 -0.000218206 -0.000302913 0.001380022 9 6 -0.006005214 0.000545472 0.001896897 10 1 -0.000029695 0.000125662 0.000153157 11 1 -0.000706763 -0.000334776 -0.000076487 12 1 -0.000399706 -0.000045491 0.000074864 13 6 0.006005261 0.000545728 -0.001897024 14 1 0.000029386 0.000125980 -0.000153348 15 1 0.000706327 -0.000334640 0.000076286 16 1 0.000400373 -0.000045890 -0.000074698 ------------------------------------------------------------------- Cartesian Forces: Max 0.010756116 RMS 0.003079375 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 = 0.000002549 at pt 28 Maximum DWI gradient std dev = 0.010752045 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 0.55939 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022058 -0.150415 -0.416583 2 6 0 -1.022045 -0.150436 0.416580 3 6 0 -0.703917 1.165752 0.085062 4 6 0 0.703903 1.165764 -0.085059 5 1 0 0.480916 -0.691482 -1.197664 6 1 0 -0.480894 -0.691487 1.197662 7 1 0 -1.390943 1.954872 -0.149469 8 1 0 1.390914 1.954898 0.149473 9 6 0 -2.209486 -0.856624 -0.121133 10 1 0 -2.017188 -1.930672 -0.246820 11 1 0 -3.075081 -0.757622 0.550237 12 1 0 -2.515346 -0.464856 -1.101099 13 6 0 2.209493 -0.856611 0.121133 14 1 0 2.016609 -1.930394 0.248250 15 1 0 3.074656 -0.758976 -0.550988 16 1 0 2.516296 -0.463869 1.100410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207378 0.000000 3 C 2.227765 1.394081 0.000000 4 C 1.394080 2.227762 1.418061 0.000000 5 H 1.093470 2.270992 2.549222 2.176459 0.000000 6 H 2.270993 1.093468 2.176456 2.549216 2.581214 7 H 3.213435 2.211068 1.072250 2.239469 3.406723 8 H 2.211067 3.213433 2.239468 1.072251 3.105833 9 C 3.320979 1.482516 2.529676 3.546716 2.902491 10 H 3.526351 2.144679 3.379744 4.125339 2.946221 11 H 4.253233 2.145110 3.088394 4.287626 3.962909 12 H 3.616720 2.152244 2.710560 3.748976 3.006371 13 C 1.482515 3.320965 3.546718 2.529688 2.180475 14 H 2.144634 3.525621 4.124804 3.379421 2.446206 15 H 2.145127 4.253172 4.287978 3.089043 2.673993 16 H 2.152271 3.617420 3.749183 2.710316 3.078267 6 7 8 9 10 6 H 0.000000 7 H 3.105829 0.000000 8 H 3.406717 2.797874 0.000000 9 C 2.180487 2.928366 4.576108 0.000000 10 H 2.445876 3.936892 5.183615 1.098342 0.000000 11 H 2.674573 3.268568 5.240562 1.099906 1.769318 12 H 3.078094 2.832837 4.762143 1.098802 1.768211 13 C 2.902475 4.576113 2.928388 4.425615 4.376508 14 H 2.945130 5.183135 3.936590 4.375992 4.064063 15 H 3.962861 5.240971 3.269670 5.302497 5.233762 16 H 3.007394 4.762251 2.832172 4.896881 4.951669 11 12 13 14 15 11 H 0.000000 12 H 1.768029 0.000000 13 C 5.302891 4.896062 0.000000 14 H 5.233727 4.950470 1.098350 0.000000 15 H 6.247557 5.624700 1.099903 1.769312 0.000000 16 H 5.626054 5.492182 1.098799 1.768208 1.768041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3726144 2.4144924 1.8921601 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 140.7386809197 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000634 0.000000 Rot= 1.000000 0.000000 0.000091 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) = 0.796950367254E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=8.79D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.43D-03 Max=2.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.86D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.43D-05 Max=5.53D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.19D-05 Max=7.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.63D-07 Max=3.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=7.36D-08 Max=5.45D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.36D-08 Max=8.40D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=6.28D-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 0.012697093 0.005240203 -0.003872461 2 6 -0.012697240 0.005240182 0.003872738 3 6 -0.003653121 -0.004717344 -0.003402794 4 6 0.003653312 -0.004717454 0.003402879 5 1 -0.000323030 -0.000568269 0.001486381 6 1 0.000323075 -0.000568251 -0.001486393 7 1 0.000273849 -0.000349342 -0.001643555 8 1 -0.000273826 -0.000349355 0.001643522 9 6 -0.007642121 0.000690815 0.002370946 10 1 -0.000074005 0.000153904 0.000190027 11 1 -0.000872310 -0.000398618 -0.000073434 12 1 -0.000522046 -0.000051473 0.000102118 13 6 0.007642110 0.000691102 -0.002371031 14 1 0.000073621 0.000154304 -0.000190155 15 1 0.000871760 -0.000398521 0.000073173 16 1 0.000522878 -0.000051883 -0.000101962 ------------------------------------------------------------------- Cartesian Forces: Max 0.012697240 RMS 0.003663819 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 = 0.000002425 at pt 19 Maximum DWI gradient std dev = 0.007669564 at pt 24 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 0.74583 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034930 -0.145156 -0.420304 2 6 0 -1.034917 -0.145177 0.420301 3 6 0 -0.707523 1.160966 0.081469 4 6 0 0.707509 1.160978 -0.081466 5 1 0 0.477052 -0.698650 -1.181515 6 1 0 -0.477029 -0.698655 1.181513 7 1 0 -1.387980 1.951161 -0.169455 8 1 0 1.387951 1.951186 0.169460 9 6 0 -2.217483 -0.855886 -0.118678 10 1 0 -2.018383 -1.928892 -0.244510 11 1 0 -3.085848 -0.762367 0.549569 12 1 0 -2.521973 -0.465434 -1.099778 13 6 0 2.217489 -0.855873 0.118678 14 1 0 2.017799 -1.928609 0.245939 15 1 0 3.085416 -0.763721 -0.550322 16 1 0 2.522934 -0.464452 1.099091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234029 0.000000 3 C 2.234698 1.388526 0.000000 4 C 1.388525 2.234695 1.424382 0.000000 5 H 1.094087 2.271167 2.540968 2.172886 0.000000 6 H 2.271167 1.094085 2.172882 2.540961 2.548367 7 H 3.213715 2.206150 1.072563 2.241251 3.394717 8 H 2.206149 3.213713 2.241250 1.072564 3.110707 9 C 3.342799 1.481238 2.527396 3.553125 2.900838 10 H 3.540528 2.142619 3.372216 4.123635 2.935757 11 H 4.278132 2.145682 3.094311 4.299653 3.961688 12 H 3.635357 2.150475 2.707905 3.756558 3.009190 13 C 1.481238 3.342785 3.553128 2.527407 2.178151 14 H 2.142572 3.539789 4.123094 3.371884 2.433994 15 H 2.145698 4.278067 4.299996 3.094953 2.684437 16 H 2.150504 3.636069 3.756779 2.707675 3.072726 6 7 8 9 10 6 H 0.000000 7 H 3.110703 0.000000 8 H 3.394711 2.796543 0.000000 9 C 2.178164 2.927484 4.578409 0.000000 10 H 2.433679 3.931648 5.179719 1.098552 0.000000 11 H 2.685023 3.280699 5.246211 1.099708 1.769413 12 H 3.072536 2.826901 4.768493 1.098965 1.768275 13 C 2.900821 4.578413 2.927506 4.441318 4.384733 14 H 2.934664 5.179237 3.931331 4.384209 4.065870 15 H 3.961629 5.246610 3.281797 5.321236 5.244036 16 H 3.010220 4.768610 2.826253 4.909962 4.957157 11 12 13 14 15 11 H 0.000000 12 H 1.768183 0.000000 13 C 5.321634 4.909132 0.000000 14 H 5.243998 4.955942 1.098560 0.000000 15 H 6.268514 5.642136 1.099706 1.769408 0.000000 16 H 5.643506 5.503282 1.098962 1.768272 1.768195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4029787 2.3942928 1.8818916 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 140.6581526925 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000588 0.000000 Rot= 1.000000 0.000000 0.000091 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) = 0.781009297760E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=8.68D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.37D-03 Max=2.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.77D-04 Max=3.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.27D-05 Max=5.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.28D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.59D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=7.02D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=8.05D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.39D-09 Max=5.76D-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 0.013824378 0.005427956 -0.003999479 2 6 -0.013824480 0.005427871 0.003999657 3 6 -0.003786969 -0.005022818 -0.004137502 4 6 0.003787171 -0.005022934 0.004137673 5 1 -0.000179439 -0.000542635 0.001475680 6 1 0.000179501 -0.000542643 -0.001475737 7 1 0.000324844 -0.000377637 -0.001806408 8 1 -0.000324819 -0.000377658 0.001806402 9 6 -0.009030281 0.000823660 0.002748689 10 1 -0.000138434 0.000175399 0.000217988 11 1 -0.000993664 -0.000432887 -0.000053558 12 1 -0.000638223 -0.000051133 0.000130653 13 6 0.009030208 0.000823959 -0.002748753 14 1 0.000138016 0.000175852 -0.000218035 15 1 0.000993033 -0.000432835 0.000053258 16 1 0.000639158 -0.000051518 -0.000130529 ------------------------------------------------------------------- Cartesian Forces: Max 0.013824480 RMS 0.004035063 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 = 0.000002084 at pt 29 Maximum DWI gradient std dev = 0.005868756 at pt 24 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 0.93226 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047691 -0.140223 -0.423791 2 6 0 -1.047678 -0.140244 0.423789 3 6 0 -0.710918 1.156321 0.077475 4 6 0 0.710904 1.156333 -0.077472 5 1 0 0.475386 -0.704694 -1.166867 6 1 0 -0.475363 -0.704700 1.166864 7 1 0 -1.384659 1.947435 -0.189487 8 1 0 1.384631 1.947460 0.189491 9 6 0 -2.226119 -0.855076 -0.116076 10 1 0 -2.020288 -1.927019 -0.242086 11 1 0 -3.097011 -0.767031 0.549237 12 1 0 -2.529402 -0.465937 -1.098227 13 6 0 2.226125 -0.855063 0.116076 14 1 0 2.019699 -1.926731 0.243516 15 1 0 3.096573 -0.768385 -0.549994 16 1 0 2.530373 -0.464959 1.097541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260301 0.000000 3 C 2.241651 1.383626 0.000000 4 C 1.383625 2.241648 1.430240 0.000000 5 H 1.094678 2.273436 2.533591 2.169255 0.000000 6 H 2.273436 1.094676 2.169251 2.533583 2.519965 7 H 3.213961 2.201833 1.072874 2.242717 3.383612 8 H 2.201832 3.213958 2.242715 1.072874 3.114539 9 C 3.365046 1.480257 2.525671 3.559966 2.902569 10 H 3.555017 2.140543 3.365049 4.122325 2.928769 11 H 4.303281 2.146711 3.100852 4.311881 3.963701 12 H 3.654660 2.148980 2.705712 3.764742 3.015040 13 C 1.480257 3.365032 3.559969 2.525682 2.175692 14 H 2.140493 3.554270 4.121777 3.364708 2.422283 15 H 2.146726 4.303211 4.312214 3.101488 2.693549 16 H 2.149012 3.655383 3.764976 2.705496 3.067244 6 7 8 9 10 6 H 0.000000 7 H 3.114535 0.000000 8 H 3.383605 2.795102 0.000000 9 C 2.175705 2.927031 4.580949 0.000000 10 H 2.421983 3.926600 5.176033 1.098775 0.000000 11 H 2.694140 3.293356 5.251952 1.099475 1.769490 12 H 3.067038 2.821455 4.775181 1.099105 1.768314 13 C 2.902551 4.580953 2.927053 4.458292 4.394245 14 H 2.927673 5.175550 3.926269 4.393714 4.069067 15 H 3.963632 5.252341 3.294449 5.341053 5.255426 16 H 3.016078 4.775308 2.820823 4.924355 4.963943 11 12 13 14 15 11 H 0.000000 12 H 1.768326 0.000000 13 C 5.341456 4.923513 0.000000 14 H 5.255387 4.962712 1.098783 0.000000 15 H 6.290373 5.660709 1.099473 1.769486 0.000000 16 H 5.662096 5.515679 1.099101 1.768311 1.768338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4329006 2.3733917 1.8710758 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 140.5661095066 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000532 0.000000 Rot= 1.000000 0.000000 0.000088 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) = 0.764006218385E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=8.53D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.31D-03 Max=2.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.66D-04 Max=3.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.25D-05 Max=6.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.26D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.42D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.40D-08 Max=4.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.10D-08 Max=7.22D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.22D-09 Max=5.16D-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 0.014281272 0.005296739 -0.003834712 2 6 -0.014281334 0.005296591 0.003834788 3 6 -0.003681249 -0.005097201 -0.004775285 4 6 0.003681468 -0.005097318 0.004775539 5 1 0.000004452 -0.000471833 0.001358717 6 1 -0.000004381 -0.000471866 -0.001358808 7 1 0.000368108 -0.000392390 -0.001886350 8 1 -0.000368083 -0.000392419 0.001886369 9 6 -0.010149339 0.000955126 0.003032432 10 1 -0.000220409 0.000190565 0.000237075 11 1 -0.001071482 -0.000437171 -0.000016675 12 1 -0.000747708 -0.000043900 0.000160100 13 6 0.010149207 0.000955429 -0.003032491 14 1 0.000219994 0.000191047 -0.000237025 15 1 0.001070800 -0.000437168 0.000016356 16 1 0.000748684 -0.000044230 -0.000160029 ------------------------------------------------------------------- Cartesian Forces: Max 0.014281334 RMS 0.004233569 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 = 0.000001713 at pt 45 Maximum DWI gradient std dev = 0.004713051 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 = 0.18642 NET REACTION COORDINATE UP TO THIS POINT = 1.11869 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060276 -0.135650 -0.426955 2 6 0 -1.060264 -0.135671 0.426952 3 6 0 -0.714059 1.151806 0.073071 4 6 0 0.714046 1.151818 -0.073067 5 1 0 0.475899 -0.709576 -1.154014 6 1 0 -0.475874 -0.709583 1.154010 7 1 0 -1.380993 1.943684 -0.209497 8 1 0 1.380964 1.943708 0.209502 9 6 0 -2.235400 -0.854169 -0.113327 10 1 0 -2.023069 -1.925054 -0.239566 11 1 0 -3.108484 -0.771478 0.549371 12 1 0 -2.537745 -0.466316 -1.096404 13 6 0 2.235406 -0.854156 0.113327 14 1 0 2.022476 -1.924761 0.240996 15 1 0 3.108038 -0.772832 -0.550131 16 1 0 2.538726 -0.465341 1.095718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286011 0.000000 3 C 2.248518 1.379379 0.000000 4 C 1.379378 2.248515 1.435562 0.000000 5 H 1.095218 2.277853 2.527148 2.165628 0.000000 6 H 2.277851 1.095216 2.165624 2.527140 2.496566 7 H 3.214142 2.198102 1.073180 2.243847 3.373418 8 H 2.198101 3.214140 2.243846 1.073181 3.117409 9 C 3.387642 1.479557 2.524512 3.567189 2.907762 10 H 3.569888 2.138489 3.358321 4.121487 2.925481 11 H 4.328516 2.148125 3.107918 4.324144 3.969024 12 H 3.674678 2.147764 2.704038 3.773555 3.023994 13 C 1.479556 3.387628 3.567191 2.524522 2.173229 14 H 2.138436 3.569133 4.120933 3.357970 2.411354 15 H 2.148139 4.328441 4.324469 3.108547 2.701265 16 H 2.147800 3.675412 3.773802 2.703834 3.062058 6 7 8 9 10 6 H 0.000000 7 H 3.117405 0.000000 8 H 3.373411 2.793558 0.000000 9 C 2.173242 2.926986 4.583714 0.000000 10 H 2.411065 3.921773 5.172662 1.099007 0.000000 11 H 2.701861 3.306389 5.257651 1.099219 1.769544 12 H 3.061838 2.816519 4.782247 1.099219 1.768326 13 C 2.907742 4.583718 2.927007 4.476548 4.405220 14 H 2.924381 5.172177 3.921427 4.404682 4.073987 15 H 3.968945 5.258030 3.307479 5.361879 5.268047 16 H 3.025040 4.782383 2.815903 4.940168 4.972295 11 12 13 14 15 11 H 0.000000 12 H 1.768458 0.000000 13 C 5.362288 4.939316 0.000000 14 H 5.268007 4.971047 1.099015 0.000000 15 H 6.313006 5.680425 1.099216 1.769539 0.000000 16 H 5.681830 5.529553 1.099214 1.768324 1.768470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4626084 2.3518633 1.8597657 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 140.4630367001 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000469 0.000000 Rot= 1.000000 0.000000 0.000081 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) = 0.746546922233E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=8.38D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.55D-04 Max=3.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=6.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=8.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.22D-06 Max=1.74D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.19D-07 Max=3.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=5.81D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.65D-09 Max=6.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014233700 0.004960664 -0.003442108 2 6 -0.014233729 0.004960460 0.003442083 3 6 -0.003420021 -0.005035146 -0.005298772 4 6 0.003420260 -0.005035260 0.005299103 5 1 0.000194282 -0.000379066 0.001176403 6 1 -0.000194210 -0.000379119 -0.001176520 7 1 0.000402001 -0.000398886 -0.001904872 8 1 -0.000401976 -0.000398922 0.001904914 9 6 -0.010998301 0.001095444 0.003230909 10 1 -0.000314939 0.000200438 0.000247946 11 1 -0.001109637 -0.000413732 0.000035403 12 1 -0.000849345 -0.000029758 0.000189906 13 6 0.010998118 0.001095751 -0.003230976 14 1 0.000314558 0.000200926 -0.000247791 15 1 0.001108932 -0.000413787 -0.000035725 16 1 0.000850307 -0.000030007 -0.000189905 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233729 RMS 0.004304363 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 = 0.000001320 at pt 45 Maximum DWI gradient std dev = 0.003859579 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 = 0.18642 NET REACTION COORDINATE UP TO THIS POINT = 1.30510 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072615 -0.131454 -0.429707 2 6 0 -1.072602 -0.131475 0.429705 3 6 0 -0.716923 1.147398 0.068268 4 6 0 0.716909 1.147410 -0.068264 5 1 0 0.478450 -0.713331 -1.143109 6 1 0 -0.478424 -0.713338 1.143104 7 1 0 -1.377007 1.939883 -0.229419 8 1 0 1.376979 1.939907 0.229424 9 6 0 -2.245293 -0.853137 -0.110443 10 1 0 -2.026865 -1.923002 -0.236973 11 1 0 -3.120137 -0.775549 0.550103 12 1 0 -2.547080 -0.466516 -1.094274 13 6 0 2.245299 -0.853123 0.110443 14 1 0 2.026269 -1.922704 0.238406 15 1 0 3.119684 -0.776903 -0.550866 16 1 0 2.548071 -0.465543 1.093588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310962 0.000000 3 C 2.255191 1.375741 0.000000 4 C 1.375740 2.255188 1.440318 0.000000 5 H 1.095698 2.284307 2.521639 2.162061 0.000000 6 H 2.284304 1.095696 2.162058 2.521630 2.478381 7 H 3.214219 2.194911 1.073481 2.244654 3.364089 8 H 2.194910 3.214217 2.244653 1.073482 3.119435 9 C 3.410465 1.479107 2.523885 3.574718 2.916285 10 H 3.585187 2.136503 3.352086 4.121188 2.925917 11 H 4.353626 2.149820 3.115338 4.336251 3.977520 12 H 3.695417 2.146823 2.702906 3.782999 3.035973 13 C 1.479106 3.410450 3.574720 2.523894 2.170873 14 H 2.136447 3.584424 4.120628 3.351726 2.401439 15 H 2.149831 4.353546 4.336567 3.115961 2.707565 16 H 2.146862 3.696163 3.783259 2.702715 3.057375 6 7 8 9 10 6 H 0.000000 7 H 3.119432 0.000000 8 H 3.364081 2.791949 0.000000 9 C 2.170886 2.927292 4.586661 0.000000 10 H 2.401159 3.917174 5.169695 1.099242 0.000000 11 H 2.708167 3.319598 5.263135 1.098951 1.769571 12 H 3.057142 2.812081 4.789707 1.099306 1.768316 13 C 2.916264 4.586665 2.927312 4.496021 4.417773 14 H 2.924813 5.169210 3.916813 4.417228 4.080916 15 H 3.977431 5.263506 3.320683 5.383564 5.281954 16 H 3.037027 4.789850 2.811481 4.957445 4.982431 11 12 13 14 15 11 H 0.000000 12 H 1.768579 0.000000 13 C 5.383978 4.956582 0.000000 14 H 5.281914 4.981169 1.099250 0.000000 15 H 6.336206 5.701215 1.098949 1.769567 0.000000 16 H 5.702637 5.545026 1.099302 1.768314 1.768592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4924489 2.3298407 1.8480548 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 140.3503214527 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000398 0.000000 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) = 0.729039391667E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=8.21D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.18D-03 Max=2.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.45D-04 Max=3.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.08D-05 Max=6.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.15D-05 Max=7.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.15D-06 Max=1.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.96D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=5.42D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.58D-09 Max=5.57D-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 0.013839776 0.004513835 -0.002896070 2 6 -0.013839774 0.004513581 0.002895943 3 6 -0.003079978 -0.004910345 -0.005702169 4 6 0.003080235 -0.004910459 0.005702571 5 1 0.000366201 -0.000283100 0.000968473 6 1 -0.000366128 -0.000283172 -0.000968612 7 1 0.000426385 -0.000401652 -0.001882477 8 1 -0.000426357 -0.000401696 0.001882542 9 6 -0.011594862 0.001251255 0.003356475 10 1 -0.000415852 0.000206387 0.000251617 11 1 -0.001114422 -0.000367141 0.000099052 12 1 -0.000941700 -0.000009257 0.000219321 13 6 0.011594635 0.001251567 -0.003356550 14 1 0.000415527 0.000206862 -0.000251353 15 1 0.001113712 -0.000367257 -0.000099361 16 1 0.000942605 -0.000009409 -0.000219402 ------------------------------------------------------------------- Cartesian Forces: Max 0.013839776 RMS 0.004288191 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 = 0.000000970 at pt 45 Maximum DWI gradient std dev = 0.003159524 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 = 0.18641 NET REACTION COORDINATE UP TO THIS POINT = 1.49152 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084638 -0.127645 -0.431978 2 6 0 -1.084625 -0.127666 0.431975 3 6 0 -0.719503 1.143068 0.063099 4 6 0 0.719490 1.143079 -0.063095 5 1 0 0.482806 -0.716060 -1.134145 6 1 0 -0.482780 -0.716068 1.134139 7 1 0 -1.372742 1.936001 -0.249197 8 1 0 1.372714 1.936024 0.249202 9 6 0 -2.255733 -0.851947 -0.107440 10 1 0 -2.031777 -1.920863 -0.234340 11 1 0 -3.131827 -0.779084 0.551545 12 1 0 -2.557446 -0.466473 -1.091813 13 6 0 2.255739 -0.851933 0.107440 14 1 0 2.031177 -1.920560 0.235776 15 1 0 3.131366 -0.780441 -0.552312 16 1 0 2.558446 -0.465501 1.091126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.334977 0.000000 3 C 2.261578 1.372643 0.000000 4 C 1.372642 2.261575 1.444517 0.000000 5 H 1.096117 2.292549 2.517002 2.158603 0.000000 6 H 2.292545 1.096114 2.158599 2.516992 2.465252 7 H 3.214149 2.192197 1.073774 2.245171 3.355535 8 H 2.192196 3.214146 2.245170 1.073775 3.120759 9 C 3.433368 1.478866 2.523721 3.582464 2.927830 10 H 3.600935 2.134626 3.346372 4.121473 2.929903 11 H 4.378386 2.151669 3.122908 4.348004 3.988872 12 H 3.716848 2.146141 2.702309 3.793050 3.050773 13 C 1.478865 3.433353 3.582466 2.523730 2.168705 14 H 2.134568 3.600165 4.120907 3.346002 2.392688 15 H 2.151679 4.378301 4.348312 3.123525 2.712479 16 H 2.146183 3.717603 3.793321 2.702131 3.053341 6 7 8 9 10 6 H 0.000000 7 H 3.120755 0.000000 8 H 3.355527 2.790327 0.000000 9 C 2.168719 2.927869 4.589728 0.000000 10 H 2.392416 3.912793 5.167199 1.099474 0.000000 11 H 2.713086 3.332755 5.268217 1.098686 1.769572 12 H 3.053096 2.808097 4.797548 1.099369 1.768287 13 C 2.927807 4.589731 2.927889 4.516586 4.431954 14 H 2.928795 5.166713 3.912416 4.431403 4.090061 15 H 3.988774 5.268578 3.333836 5.405910 5.297142 16 H 3.051834 4.797698 2.807511 4.976165 4.994505 11 12 13 14 15 11 H 0.000000 12 H 1.768691 0.000000 13 C 5.406330 4.975292 0.000000 14 H 5.297102 4.993227 1.099483 0.000000 15 H 6.359724 5.722955 1.098684 1.769568 0.000000 16 H 5.724394 5.562155 1.099363 1.768285 1.768704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5228356 2.3074920 1.8360600 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 140.2299792617 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000325 0.000000 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) = 0.711732585881E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.54D-02 Max=8.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.12D-03 Max=2.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.35D-04 Max=3.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.94D-05 Max=6.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.13D-05 Max=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.07D-06 Max=1.67D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.74D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=5.13D-08 Max=4.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.75D-09 Max=4.94D-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 0.013232373 0.004022585 -0.002268575 2 6 -0.013232349 0.004022282 0.002268345 3 6 -0.002717727 -0.004769924 -0.005990479 4 6 0.002718002 -0.004770037 0.005990947 5 1 0.000507693 -0.000196492 0.000765775 6 1 -0.000507621 -0.000196579 -0.000765928 7 1 0.000442265 -0.000403708 -0.001835712 8 1 -0.000442236 -0.000403759 0.001835797 9 6 -0.011971206 0.001424552 0.003422621 10 1 -0.000517100 0.000209785 0.000249214 11 1 -0.001093502 -0.000303450 0.000169550 12 1 -0.001023363 0.000016656 0.000247546 13 6 0.011970945 0.001424878 -0.003422709 14 1 0.000516845 0.000210234 -0.000248843 15 1 0.001092802 -0.000303629 -0.000169836 16 1 0.001024180 0.000016606 -0.000247715 ------------------------------------------------------------------- Cartesian Forces: Max 0.013232373 RMS 0.004217577 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 = 0.000000691 at pt 45 Maximum DWI gradient std dev = 0.002618058 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18641 NET REACTION COORDINATE UP TO THIS POINT = 1.67793 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096288 -0.124219 -0.433722 2 6 0 -1.096275 -0.124241 0.433719 3 6 0 -0.721810 1.138783 0.057612 4 6 0 0.721797 1.138794 -0.057607 5 1 0 0.488681 -0.717917 -1.126979 6 1 0 -0.488654 -0.717926 1.126970 7 1 0 -1.368237 1.932000 -0.268786 8 1 0 1.368210 1.932023 0.268793 9 6 0 -2.266639 -0.850570 -0.104338 10 1 0 -2.037855 -1.918638 -0.231704 11 1 0 -3.143413 -0.781946 0.553781 12 1 0 -2.568835 -0.466128 -1.089009 13 6 0 2.266645 -0.850556 0.104337 14 1 0 2.037253 -1.918331 0.233144 15 1 0 3.142945 -0.783305 -0.554550 16 1 0 2.569843 -0.465156 1.088319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357920 0.000000 3 C 2.267612 1.370004 0.000000 4 C 1.370003 2.267608 1.448198 0.000000 5 H 1.096480 2.302241 2.513141 2.155290 0.000000 6 H 2.302236 1.096477 2.155286 2.513131 2.456719 7 H 3.213896 2.189888 1.074057 2.245444 3.347641 8 H 2.189887 3.213893 2.245442 1.074057 3.121528 9 C 3.456206 1.478787 2.523935 3.590335 2.941969 10 H 3.617126 2.132891 3.341183 4.122364 2.937113 11 H 4.402594 2.153547 3.130423 4.359231 4.002644 12 H 3.738907 2.145698 2.702217 3.803659 3.068100 13 C 1.478786 3.456191 3.590336 2.523944 2.166769 14 H 2.132830 3.616350 4.121794 3.340804 2.385163 15 H 2.153555 4.402502 4.359529 3.131034 2.716076 16 H 2.145743 3.739671 3.803940 2.702050 3.050027 6 7 8 9 10 6 H 0.000000 7 H 3.121525 0.000000 8 H 3.347632 2.788752 0.000000 9 C 2.166783 2.928629 4.592840 0.000000 10 H 2.384896 3.908604 5.165208 1.099697 0.000000 11 H 2.716688 3.345650 5.272722 1.098436 1.769552 12 H 3.049773 2.804500 4.805734 1.099406 1.768247 13 C 2.941945 4.592843 2.928648 4.538085 4.447746 14 H 2.936001 5.164722 3.908212 4.447190 4.101535 15 H 4.002536 5.273074 3.346728 5.428703 5.313558 16 H 3.069167 4.805889 2.803929 4.996252 5.008587 11 12 13 14 15 11 H 0.000000 12 H 1.768796 0.000000 13 C 5.429128 4.995370 0.000000 14 H 5.313518 5.007297 1.099707 0.000000 15 H 6.383314 5.745491 1.098434 1.769548 0.000000 16 H 5.746945 5.580928 1.099401 1.768246 1.768809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5541876 2.2849929 1.8239039 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 140.1042892807 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000251 0.000000 Rot= 1.000000 0.000000 0.000041 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) = 0.694762935634E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0033 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=7.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.06D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.26D-04 Max=3.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.79D-05 Max=5.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.10D-05 Max=7.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.99D-06 Max=1.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.54D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=4.85D-08 Max=3.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.12D-09 Max=4.42D-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 0.012512733 0.003528183 -0.001619741 2 6 -0.012512691 0.003527837 0.001619423 3 6 -0.002367907 -0.004638514 -0.006175917 4 6 0.002368199 -0.004638624 0.006176436 5 1 0.000615264 -0.000125872 0.000587377 6 1 -0.000615195 -0.000125969 -0.000587538 7 1 0.000451276 -0.000406538 -0.001776123 8 1 -0.000451247 -0.000406597 0.001776227 9 6 -0.012167581 0.001613210 0.003442255 10 1 -0.000613760 0.000211909 0.000241817 11 1 -0.001054691 -0.000229171 0.000241881 12 1 -0.001093249 0.000046816 0.000273879 13 6 0.012167297 0.001613552 -0.003442354 14 1 0.000613580 0.000212324 -0.000241347 15 1 0.001054013 -0.000229414 -0.000242134 16 1 0.001093959 0.000046867 -0.000274139 ------------------------------------------------------------------- Cartesian Forces: Max 0.012512733 RMS 0.004116255 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 = 0.000000484 at pt 45 Maximum DWI gradient std dev = 0.002229216 at pt 47 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 = 0.18642 NET REACTION COORDINATE UP TO THIS POINT = 1.86435 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107526 -0.121170 -0.434922 2 6 0 -1.107514 -0.121192 0.434919 3 6 0 -0.723860 1.134513 0.051859 4 6 0 0.723847 1.134524 -0.051854 5 1 0 0.495771 -0.719086 -1.121369 6 1 0 -0.495743 -0.719096 1.121359 7 1 0 -1.363535 1.927851 -0.288157 8 1 0 1.363508 1.927874 0.288165 9 6 0 -2.277927 -0.848981 -0.101158 10 1 0 -2.045105 -1.916324 -0.229105 11 1 0 -3.154780 -0.784032 0.556849 12 1 0 -2.581204 -0.465426 -1.085859 13 6 0 2.277932 -0.848967 0.101158 14 1 0 2.044502 -1.916013 0.230551 15 1 0 3.154304 -0.785394 -0.557621 16 1 0 2.582219 -0.464453 1.085167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379711 0.000000 3 C 2.273252 1.367743 0.000000 4 C 1.367743 2.273248 1.451417 0.000000 5 H 1.096794 2.313013 2.509939 2.152151 0.000000 6 H 2.313007 1.096791 2.152147 2.509928 2.452128 7 H 3.213437 2.187914 1.074328 2.245523 3.340290 8 H 2.187913 3.213434 2.245521 1.074328 3.121882 9 C 3.478851 1.478825 2.524439 3.598246 2.958227 10 H 3.633734 2.131315 3.336501 4.123857 2.947129 11 H 4.426088 2.155347 3.137707 4.369797 4.018352 12 H 3.761511 2.145467 2.702579 3.814757 3.087617 13 C 1.478824 3.478836 3.598247 2.524447 2.165073 14 H 2.131252 3.632953 4.123283 3.336114 2.378842 15 H 2.155353 4.425990 4.370088 3.138313 2.718457 16 H 2.145514 3.762284 3.815046 2.702423 3.047442 6 7 8 9 10 6 H 0.000000 7 H 3.121879 0.000000 8 H 3.340281 2.787277 0.000000 9 C 2.165086 2.929484 4.595927 0.000000 10 H 2.378578 3.904576 5.163726 1.099908 0.000000 11 H 2.719074 3.358110 5.276509 1.098209 1.769516 12 H 3.047180 2.801218 4.814206 1.099422 1.768202 13 C 2.958201 4.595930 2.929503 4.560350 4.465085 14 H 2.946013 5.163242 3.904169 4.464525 4.115358 15 H 4.018236 5.276854 3.359185 5.451747 5.331115 16 H 3.088690 4.814365 2.800660 5.017594 5.024676 11 12 13 14 15 11 H 0.000000 12 H 1.768896 0.000000 13 C 5.452177 5.016704 0.000000 14 H 5.331077 5.023374 1.099918 0.000000 15 H 6.406761 5.768663 1.098207 1.769513 0.000000 16 H 5.770131 5.601276 1.099416 1.768201 1.768908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5868808 2.2625039 1.8116988 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 139.9754608918 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000179 0.000000 Rot= 1.000000 0.000000 0.000024 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) = 0.678194767236E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0032 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=7.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.01D-03 Max=2.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.17D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.63D-05 Max=5.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=4.59D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.63D-09 Max=4.00D-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 0.011751925 0.003053562 -0.000993472 2 6 -0.011751865 0.003053173 0.000993071 3 6 -0.002047544 -0.004525858 -0.006273756 4 6 0.002047849 -0.004525964 0.006274315 5 1 0.000691064 -0.000073264 0.000441628 6 1 -0.000690998 -0.000073368 -0.000441792 7 1 0.000455171 -0.000410428 -0.001710712 8 1 -0.000455141 -0.000410492 0.001710829 9 6 -0.012225458 0.001812525 0.003426577 10 1 -0.000702460 0.000213741 0.000230390 11 1 -0.001005000 -0.000150299 0.000311567 12 1 -0.001150823 0.000080064 0.000297797 13 6 0.012225155 0.001812882 -0.003426683 14 1 0.000702356 0.000214118 -0.000229833 15 1 0.001004352 -0.000150602 -0.000311783 16 1 0.001151417 0.000080209 -0.000298142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012225458 RMS 0.004000338 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 = 0.000000337 at pt 45 Maximum DWI gradient std dev = 0.001965742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 2.05078 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118334 -0.118485 -0.435586 2 6 0 -1.118321 -0.118507 0.435582 3 6 0 -0.725674 1.130234 0.045896 4 6 0 0.725662 1.130245 -0.045890 5 1 0 0.503794 -0.719753 -1.117035 6 1 0 -0.503765 -0.719764 1.117023 7 1 0 -1.358669 1.923530 -0.307279 8 1 0 1.358642 1.923552 0.307289 9 6 0 -2.289518 -0.847159 -0.097922 10 1 0 -2.053496 -1.913915 -0.226583 11 1 0 -3.165844 -0.785281 0.560751 12 1 0 -2.594481 -0.464317 -1.082375 13 6 0 2.289522 -0.847145 0.097922 14 1 0 2.052891 -1.913600 0.228036 15 1 0 3.165362 -0.786646 -0.561525 16 1 0 2.595502 -0.463342 1.081678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.400325 0.000000 3 C 2.278484 1.365790 0.000000 4 C 1.365790 2.278480 1.454235 0.000000 5 H 1.097067 2.324516 2.507279 2.149202 0.000000 6 H 2.324508 1.097064 2.149198 2.507268 2.450753 7 H 3.212761 2.186213 1.074585 2.245454 3.333379 8 H 2.186212 3.212758 2.245452 1.074586 3.121942 9 C 3.501205 1.478939 2.525149 3.606126 2.976140 10 H 3.650720 2.129907 3.332297 4.125928 2.959503 11 H 4.448763 2.156990 3.144631 4.379620 4.035530 12 H 3.784565 2.145420 2.703336 3.826262 3.108980 13 C 1.478938 3.501189 3.606126 2.525156 2.163602 14 H 2.129842 3.649935 4.125352 3.331901 2.373645 15 H 2.156994 4.448660 4.379903 3.145233 2.719744 16 H 2.145470 3.785345 3.826558 2.703189 3.045542 6 7 8 9 10 6 H 0.000000 7 H 3.121939 0.000000 8 H 3.333369 2.785943 0.000000 9 C 2.163616 2.930363 4.598925 0.000000 10 H 2.373381 3.900677 5.162738 1.100104 0.000000 11 H 2.720367 3.370017 5.279488 1.098011 1.769471 12 H 3.045274 2.798181 4.822890 1.099417 1.768157 13 C 2.976113 4.598927 2.930381 4.583226 4.483872 14 H 2.958384 5.162255 3.900255 4.483309 4.131476 15 H 4.035405 5.279825 3.371090 5.474879 5.349710 16 H 3.110058 4.823052 2.797635 5.040059 5.042707 11 12 13 14 15 11 H 0.000000 12 H 1.768993 0.000000 13 C 5.475314 5.039161 0.000000 14 H 5.349673 5.041395 1.100114 0.000000 15 H 6.429905 5.792320 1.098009 1.769469 0.000000 16 H 5.793801 5.623082 1.099411 1.768157 1.769005 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6212197 2.2401571 1.7995380 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 139.8454051958 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000111 0.000000 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) = 0.662049919355E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0032 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=7.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=2.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.10D-04 Max=3.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.47D-05 Max=5.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.04D-05 Max=6.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.20D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=4.35D-08 Max=2.83D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=3.63D-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 0.010996250 0.002609812 -0.000417575 2 6 -0.010996174 0.002609379 0.000417105 3 6 -0.001762117 -0.004433527 -0.006299192 4 6 0.001762427 -0.004433626 0.006299780 5 1 0.000739966 -0.000037755 0.000329270 6 1 -0.000739905 -0.000037862 -0.000329433 7 1 0.000455483 -0.000414962 -0.001643123 8 1 -0.000455452 -0.000415031 0.001643248 9 6 -0.012182377 0.002016868 0.003384678 10 1 -0.000781361 0.000215945 0.000215776 11 1 -0.000950040 -0.000071673 0.000375188 12 1 -0.001196121 0.000115357 0.000318997 13 6 0.012182065 0.002017239 -0.003384790 14 1 0.000781329 0.000216284 -0.000215147 15 1 0.000949427 -0.000072033 -0.000375362 16 1 0.001196599 0.000115584 -0.000319422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012182377 RMS 0.003880041 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 = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.001790009 at pt 71 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 2.23721 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128708 -0.116147 -0.435740 2 6 0 -1.128695 -0.116170 0.435735 3 6 0 -0.727274 1.125926 0.039775 4 6 0 0.727262 1.125936 -0.039769 5 1 0 0.512502 -0.720091 -1.113692 6 1 0 -0.512473 -0.720104 1.113678 7 1 0 -1.353667 1.919025 -0.326124 8 1 0 1.353641 1.919046 0.326135 9 6 0 -2.301342 -0.845090 -0.094650 10 1 0 -2.062969 -1.911402 -0.224176 11 1 0 -3.176558 -0.785670 0.565448 12 1 0 -2.608575 -0.462760 -1.078572 13 6 0 2.301346 -0.845075 0.094649 14 1 0 2.062364 -1.911083 0.225637 15 1 0 3.176068 -0.787040 -0.566224 16 1 0 2.609601 -0.461782 1.077869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.419780 0.000000 3 C 2.283315 1.364084 0.000000 4 C 1.364083 2.283311 1.456710 0.000000 5 H 1.097305 2.336444 2.505057 2.146451 0.000000 6 H 2.336436 1.097303 2.146447 2.505045 2.451887 7 H 3.211873 2.184734 1.074829 2.245274 3.326828 8 H 2.184733 3.211870 2.245273 1.074829 3.121804 9 C 3.523201 1.479099 2.525997 3.613918 2.995294 10 H 3.668037 2.128663 3.328530 4.128537 2.973803 11 H 4.470565 2.158425 3.151114 4.388660 4.053760 12 H 3.807973 2.145529 2.704425 3.838083 3.131864 13 C 1.479098 3.523184 3.613917 2.526004 2.162331 14 H 2.128597 3.667248 4.127959 3.328126 2.369459 15 H 2.158427 4.470456 4.388936 3.151711 2.720072 16 H 2.145581 3.808758 3.838384 2.704286 3.044255 6 7 8 9 10 6 H 0.000000 7 H 3.121801 0.000000 8 H 3.326818 2.784773 0.000000 9 C 2.162344 2.931211 4.601783 0.000000 10 H 2.369195 3.896880 5.162208 1.100282 0.000000 11 H 2.720699 3.381303 5.281615 1.097844 1.769423 12 H 3.043983 2.795330 4.831703 1.099395 1.768118 13 C 2.995266 4.601785 2.931228 4.606580 4.503993 14 H 2.972681 5.161728 3.896444 4.503427 4.149783 15 H 4.053626 5.281945 3.382373 5.497979 5.369236 16 H 3.132947 4.831867 2.794796 5.063506 5.062571 11 12 13 14 15 11 H 0.000000 12 H 1.769089 0.000000 13 C 5.498419 5.062602 0.000000 14 H 5.369202 5.061251 1.100292 0.000000 15 H 6.452638 5.816335 1.097843 1.769421 0.000000 16 H 5.817827 5.646202 1.099389 1.768118 1.769101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6574304 2.2180519 1.7874925 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 139.7156309816 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 -0.000047 0.000000 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) = 0.646327197688E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=7.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.92D-03 Max=2.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.03D-04 Max=3.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.32D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.02D-05 Max=5.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.78D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.06D-07 Max=2.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=4.13D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-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 0.010273490 0.002201080 0.000093359 2 6 -0.010273399 0.002200610 -0.000093887 3 6 -0.001510948 -0.004359475 -0.006265659 4 6 0.001511260 -0.004359567 0.006266265 5 1 0.000767586 -0.000016931 0.000246766 6 1 -0.000767527 -0.000017041 -0.000246924 7 1 0.000453378 -0.000419458 -0.001574925 8 1 -0.000453348 -0.000419530 0.001575057 9 6 -0.012069151 0.002220883 0.003323527 10 1 -0.000849851 0.000218904 0.000198713 11 1 -0.000893913 0.000003265 0.000430573 12 1 -0.001229737 0.000151819 0.000337354 13 6 0.012068832 0.002221261 -0.003323639 14 1 0.000849886 0.000219208 -0.000198028 15 1 0.000893340 0.000002855 -0.000430703 16 1 0.001230101 0.000152117 -0.000337849 ------------------------------------------------------------------- Cartesian Forces: Max 0.012069151 RMS 0.003761333 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 = 0.000000167 at pt 33 Maximum DWI gradient std dev = 0.001668313 at pt 71 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 2.42365 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138657 -0.114142 -0.435423 2 6 0 -1.138644 -0.114165 0.435418 3 6 0 -0.728681 1.121571 0.033548 4 6 0 0.728669 1.121582 -0.033541 5 1 0 0.521691 -0.720253 -1.111084 6 1 0 -0.521661 -0.720267 1.111068 7 1 0 -1.348551 1.914334 -0.344657 8 1 0 1.348525 1.914354 0.344670 9 6 0 -2.313346 -0.842764 -0.091359 10 1 0 -2.073451 -1.908775 -0.221919 11 1 0 -3.186899 -0.785211 0.570878 12 1 0 -2.623385 -0.460723 -1.074471 13 6 0 2.313350 -0.842749 0.091358 14 1 0 2.072847 -1.908453 0.223388 15 1 0 3.186403 -0.786586 -0.571656 16 1 0 2.624415 -0.459741 1.073762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438128 0.000000 3 C 2.287765 1.362576 0.000000 4 C 1.362576 2.287761 1.458893 0.000000 5 H 1.097514 2.348558 2.503183 2.143897 0.000000 6 H 2.348548 1.097512 2.143892 2.503170 2.454902 7 H 3.210788 2.183434 1.075059 2.245015 3.320581 8 H 2.183434 3.210784 2.245013 1.075059 3.121542 9 C 3.544799 1.479281 2.526931 3.621581 3.015341 10 H 3.685639 2.127576 3.325157 4.131637 2.989642 11 H 4.491483 2.159630 3.157116 4.396914 4.072696 12 H 3.831640 2.145768 2.705784 3.850129 3.155978 13 C 1.479280 3.544781 3.621580 2.526937 2.161230 14 H 2.127509 3.684848 4.131058 3.324746 2.366161 15 H 2.159630 4.491368 4.397183 3.157710 2.719573 16 H 2.145822 3.832430 3.850434 2.705652 3.043496 6 7 8 9 10 6 H 0.000000 7 H 3.121539 0.000000 8 H 3.320571 2.783772 0.000000 9 C 2.161243 2.931993 4.604467 0.000000 10 H 2.365895 3.893162 5.162098 1.100443 0.000000 11 H 2.720205 3.391942 5.282887 1.097709 1.769376 12 H 3.043220 2.792620 4.840560 1.099358 1.768086 13 C 3.015311 4.604469 2.932008 4.630302 4.525326 14 H 2.988517 5.161621 3.892711 4.524759 4.170142 15 H 4.072554 5.283210 3.393011 5.520967 5.389591 16 H 3.157065 4.840723 2.792096 5.087798 5.084135 11 12 13 14 15 11 H 0.000000 12 H 1.769185 0.000000 13 C 5.521412 5.086890 0.000000 14 H 5.389559 5.082809 1.100453 0.000000 15 H 6.474903 5.840603 1.097708 1.769375 0.000000 16 H 5.842105 5.670476 1.099352 1.768086 1.769197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6956674 2.1962563 1.7756117 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 139.5872350194 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000024 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) = 0.631014226729E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0030 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=7.41D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=2.25D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.98D-04 Max=3.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.18D-05 Max=5.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.96D-06 Max=5.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.72D-06 Max=1.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.93D-07 Max=2.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=3.93D-08 Max=2.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.66D-09 Max=3.04D-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 0.009598576 0.001827653 0.000534284 2 6 -0.009598469 0.001827148 -0.000534854 3 6 -0.001290723 -0.004300484 -0.006184351 4 6 0.001291031 -0.004300564 0.006184962 5 1 0.000779172 -0.000007901 0.000188851 6 1 -0.000779116 -0.000008012 -0.000189004 7 1 0.000449650 -0.000423249 -0.001506618 8 1 -0.000449622 -0.000423322 0.001506753 9 6 -0.011909306 0.002420180 0.003248283 10 1 -0.000908160 0.000222775 0.000179852 11 1 -0.000839320 0.000072387 0.000476698 12 1 -0.001252627 0.000188746 0.000352893 13 6 0.011908985 0.002420558 -0.003248389 14 1 0.000908256 0.000223049 -0.000179127 15 1 0.000838788 0.000071936 -0.000476785 16 1 0.001252885 0.000189100 -0.000353448 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909306 RMS 0.003647331 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 = 0.000000121 at pt 33 Maximum DWI gradient std dev = 0.001577908 at pt 71 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 2.61010 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148202 -0.112451 -0.434681 2 6 0 -1.148189 -0.112475 0.434676 3 6 0 -0.729911 1.117159 0.027259 4 6 0 0.729900 1.117170 -0.027251 5 1 0 0.531200 -0.720360 -1.108993 6 1 0 -0.531170 -0.720376 1.108976 7 1 0 -1.343337 1.909465 -0.362839 8 1 0 1.343311 1.909484 0.362854 9 6 0 -2.325485 -0.840177 -0.088063 10 1 0 -2.084864 -1.906024 -0.219841 11 1 0 -3.196870 -0.783935 0.576963 12 1 0 -2.638808 -0.458180 -1.070096 13 6 0 2.325489 -0.840161 0.088062 14 1 0 2.084262 -1.905698 0.221319 15 1 0 3.196368 -0.785316 -0.577741 16 1 0 2.639841 -0.457193 1.069381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455442 0.000000 3 C 2.291864 1.361229 0.000000 4 C 1.361228 2.291859 1.460828 0.000000 5 H 1.097698 2.360675 2.501589 2.141533 0.000000 6 H 2.360665 1.097696 2.141528 2.501576 2.459271 7 H 3.209528 2.182281 1.075275 2.244696 3.314607 8 H 2.182281 3.209525 2.244695 1.075275 3.121208 9 C 3.565983 1.479471 2.527908 3.629088 3.036002 10 H 3.703482 2.126633 3.322136 4.135176 3.006690 11 H 4.511537 2.160602 3.162629 4.404407 4.092065 12 H 3.855481 2.146112 2.707355 3.862311 3.181070 13 C 1.479469 3.565965 3.629087 2.527914 2.160270 14 H 2.126565 3.702689 4.134597 3.321718 2.363631 15 H 2.160601 4.511417 4.404669 3.163219 2.718376 16 H 2.146168 3.856275 3.862620 2.707230 3.043178 6 7 8 9 10 6 H 0.000000 7 H 3.121204 0.000000 8 H 3.314595 2.782932 0.000000 9 C 2.160283 2.932686 4.606955 0.000000 10 H 2.363362 3.889507 5.162365 1.100588 0.000000 11 H 2.719014 3.401943 5.283332 1.097604 1.769332 12 H 3.042900 2.790018 4.849377 1.099310 1.768061 13 C 3.035970 4.606956 2.932700 4.654308 4.547756 14 H 3.005562 5.161893 3.889042 4.547188 4.192401 15 H 4.091915 5.283649 3.403011 5.543795 5.410683 16 H 3.182160 4.849539 2.789504 5.112809 5.107253 11 12 13 14 15 11 H 0.000000 12 H 1.769281 0.000000 13 C 5.544244 5.111897 0.000000 14 H 5.410655 5.105923 1.100598 0.000000 15 H 6.496679 5.865042 1.097603 1.769331 0.000000 16 H 5.866552 5.695744 1.099303 1.768062 1.769293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7360286 2.1748121 1.7639271 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 139.4609501867 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000065 0.000000 Rot= 1.000000 0.000000 -0.000037 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) = 0.616094232037E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.52D-02 Max=7.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=2.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.93D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.04D-05 Max=4.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.75D-06 Max=5.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.81D-07 Max=2.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=3.75D-08 Max=2.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.43D-09 Max=2.79D-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 0.008977935 0.001487830 0.000906288 2 6 -0.008977813 0.001487294 -0.000906888 3 6 -0.001097461 -0.004253295 -0.006064373 4 6 0.001097760 -0.004253362 0.006064980 5 1 0.000779149 -0.000007893 0.000150119 6 1 -0.000779097 -0.000008003 -0.000150264 7 1 0.000444781 -0.000425823 -0.001438280 8 1 -0.000444755 -0.000425896 0.001438415 9 6 -0.011719804 0.002611542 0.003162695 10 1 -0.000957009 0.000227563 0.000159757 11 1 -0.000787850 0.000134626 0.000513431 12 1 -0.001265959 0.000225578 0.000365735 13 6 0.011719484 0.002611915 -0.003162796 14 1 0.000957159 0.000227810 -0.000159006 15 1 0.000787361 0.000134140 -0.000513473 16 1 0.001266119 0.000225974 -0.000366340 ------------------------------------------------------------------- Cartesian Forces: Max 0.011719804 RMS 0.003539348 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 = 0.000000090 at pt 33 Maximum DWI gradient std dev = 0.001505673 at pt 71 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 = 0.18645 NET REACTION COORDINATE UP TO THIS POINT = 2.79655 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157368 -0.111058 -0.433564 2 6 0 -1.157354 -0.111083 0.433558 3 6 0 -0.730981 1.112680 0.020951 4 6 0 0.730970 1.112691 -0.020942 5 1 0 0.540908 -0.720513 -1.107243 6 1 0 -0.540877 -0.720530 1.107224 7 1 0 -1.338040 1.904431 -0.380629 8 1 0 1.338015 1.904449 0.380645 9 6 0 -2.337729 -0.837327 -0.084777 10 1 0 -2.097130 -1.903136 -0.217967 11 1 0 -3.206486 -0.781890 0.583616 12 1 0 -2.654748 -0.455109 -1.065472 13 6 0 2.337732 -0.837311 0.084776 14 1 0 2.096530 -1.902807 0.219455 15 1 0 3.205978 -0.783277 -0.584395 16 1 0 2.655782 -0.454117 1.064749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471808 0.000000 3 C 2.295644 1.360013 0.000000 4 C 1.360012 2.295640 1.462552 0.000000 5 H 1.097862 2.372670 2.500224 2.139348 0.000000 6 H 2.372660 1.097860 2.139343 2.500210 2.464573 7 H 3.208124 2.181248 1.075480 2.244334 3.308889 8 H 2.181248 3.208121 2.244332 1.075480 3.120836 9 C 3.586756 1.479657 2.528901 3.636421 3.057063 10 H 3.721529 2.125821 3.319426 4.139104 3.024674 11 H 4.530771 2.161352 3.167667 4.411178 4.111658 12 H 3.879421 2.146540 2.709088 3.874549 3.206930 13 C 1.479655 3.586737 3.636419 2.528906 2.159428 14 H 2.125752 3.720736 4.138525 3.319002 2.361759 15 H 2.161350 4.530645 4.411434 3.168255 2.716599 16 H 2.146596 3.880217 3.874860 2.708969 3.043223 6 7 8 9 10 6 H 0.000000 7 H 3.120832 0.000000 8 H 3.308877 2.782231 0.000000 9 C 2.159441 2.933282 4.609235 0.000000 10 H 2.361485 3.885903 5.162970 1.100716 0.000000 11 H 2.717242 3.411331 5.283002 1.097525 1.769293 12 H 3.042944 2.787501 4.858079 1.099251 1.768045 13 C 3.057029 4.609236 2.933295 4.678535 4.571175 14 H 3.023546 5.162503 3.885425 4.570608 4.216411 15 H 4.111500 5.283313 3.412398 5.566438 5.432431 16 H 3.208023 4.858239 2.786996 5.138425 5.131782 11 12 13 14 15 11 H 0.000000 12 H 1.769376 0.000000 13 C 5.566891 5.137510 0.000000 14 H 5.432407 5.130449 1.100727 0.000000 15 H 6.517971 5.889588 1.097525 1.769293 0.000000 16 H 5.891105 5.721851 1.099245 1.768046 1.769388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7785708 2.1537411 1.7524559 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 139.3372172589 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000115 0.000000 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) = 0.601549648862E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=1.52D-02 Max=7.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=2.15D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.89D-04 Max=3.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.92D-05 Max=4.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.54D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.61D-06 Max=1.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=2.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.66D-08 Max=2.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.23D-09 Max=2.57D-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 0.008412643 0.001178986 0.001213988 2 6 -0.008412508 0.001178422 -0.001214605 3 6 -0.000927457 -0.004215035 -0.005913145 4 6 0.000927744 -0.004215087 0.005913740 5 1 0.000771012 -0.000014531 0.000125790 6 1 -0.000770963 -0.000014640 -0.000125928 7 1 0.000439029 -0.000426869 -0.001369910 8 1 -0.000439005 -0.000426940 0.001370043 9 6 -0.011512315 0.002792863 0.003069492 10 1 -0.000997360 0.000233180 0.000138910 11 1 -0.000740285 0.000189677 0.000541244 12 1 -0.001270967 0.000261878 0.000376068 13 6 0.011511997 0.002793222 -0.003069584 14 1 0.000997558 0.000233406 -0.000138146 15 1 0.000739840 0.000189162 -0.000541243 16 1 0.001271037 0.000262305 -0.000376714 ------------------------------------------------------------------- Cartesian Forces: Max 0.011512315 RMS 0.003437643 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 = 0.000000069 at pt 28 Maximum DWI gradient std dev = 0.001444753 at pt 71 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 2.98301 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166182 -0.109949 -0.432118 2 6 0 -1.166169 -0.109974 0.432111 3 6 0 -0.731906 1.108128 0.014659 4 6 0 0.731895 1.108138 -0.014650 5 1 0 0.550723 -0.720788 -1.105695 6 1 0 -0.550691 -0.720806 1.105675 7 1 0 -1.332673 1.899251 -0.397985 8 1 0 1.332648 1.899268 0.398003 9 6 0 -2.350052 -0.834215 -0.081512 10 1 0 -2.110176 -1.900102 -0.216318 11 1 0 -3.215771 -0.779130 0.590750 12 1 0 -2.671113 -0.451497 -1.060622 13 6 0 2.350055 -0.834198 0.081511 14 1 0 2.109578 -1.899770 0.217815 15 1 0 3.215258 -0.780524 -0.591529 16 1 0 2.672147 -0.450500 1.059890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487318 0.000000 3 C 2.299143 1.358905 0.000000 4 C 1.358905 2.299139 1.464094 0.000000 5 H 1.098008 2.384461 2.499052 2.137328 0.000000 6 H 2.384450 1.098005 2.137323 2.499038 2.470479 7 H 3.206607 2.180314 1.075673 2.243935 3.303428 8 H 2.180313 3.206603 2.243934 1.075673 3.120450 9 C 3.607130 1.479835 2.529889 3.643570 3.078362 10 H 3.739751 2.125127 3.316990 4.143374 3.043379 11 H 4.549239 2.161899 3.172256 4.417280 4.131320 12 H 3.903397 2.147032 2.710938 3.886770 3.233384 13 C 1.479833 3.607111 3.643567 2.529893 2.158684 14 H 2.125057 3.738958 4.142795 3.316559 2.360447 15 H 2.161896 4.549107 4.417530 3.172842 2.714348 16 H 2.147090 3.904195 3.887082 2.710825 3.043560 6 7 8 9 10 6 H 0.000000 7 H 3.120446 0.000000 8 H 3.303415 2.781642 0.000000 9 C 2.158697 2.933777 4.611306 0.000000 10 H 2.360168 3.882344 5.163878 1.100831 0.000000 11 H 2.714996 3.420143 5.281958 1.097470 1.769259 12 H 3.043281 2.785054 4.866599 1.099186 1.768037 13 C 3.078327 4.611306 2.933790 4.702933 4.595488 14 H 3.042250 5.163416 3.881853 4.594922 4.242027 15 H 4.131154 5.282265 3.421210 5.588888 5.454767 16 H 3.234478 4.866756 2.784558 5.164545 5.157584 11 12 13 14 15 11 H 0.000000 12 H 1.769471 0.000000 13 C 5.589345 5.163628 0.000000 14 H 5.454747 5.156249 1.100841 0.000000 15 H 6.538801 5.914192 1.097470 1.769259 0.000000 16 H 5.915714 5.748653 1.099179 1.768038 1.769483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8233239 2.1330504 1.7412049 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 139.2162592250 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000161 0.000000 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) = 0.587363832133E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0028 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=7.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.84D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.80D-05 Max=4.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.35D-06 Max=5.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.56D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.61D-07 Max=2.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.58D-08 Max=1.98D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.06D-09 Max=2.37D-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 0.007900587 0.000898181 0.001463723 2 6 -0.007900440 0.000897594 -0.001464346 3 6 -0.000777563 -0.004183316 -0.005736814 4 6 0.000777835 -0.004183353 0.005737390 5 1 0.000757402 -0.000025912 0.000111983 6 1 -0.000757357 -0.000026020 -0.000112113 7 1 0.000432508 -0.000426253 -0.001301572 8 1 -0.000432487 -0.000426323 0.001301701 9 6 -0.011294567 0.002962936 0.002970706 10 1 -0.001030236 0.000239501 0.000117713 11 1 -0.000696865 0.000237725 0.000560961 12 1 -0.001268851 0.000297309 0.000384108 13 6 0.011294255 0.002963276 -0.002970789 14 1 0.001030474 0.000239709 -0.000116950 15 1 0.000696467 0.000237190 -0.000560917 16 1 0.001268838 0.000297756 -0.000384785 ------------------------------------------------------------------- Cartesian Forces: Max 0.011294567 RMS 0.003341915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 28 Maximum DWI gradient std dev = 0.001391803 at pt 71 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 3.16947 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174675 -0.109109 -0.430388 2 6 0 -1.174662 -0.109135 0.430381 3 6 0 -0.732696 1.103496 0.008418 4 6 0 0.732686 1.103507 -0.008408 5 1 0 0.560578 -0.721244 -1.104245 6 1 0 -0.560546 -0.721264 1.104223 7 1 0 -1.327248 1.893944 -0.414866 8 1 0 1.327223 1.893960 0.414886 9 6 0 -2.362437 -0.830844 -0.078278 10 1 0 -2.123934 -1.896911 -0.214910 11 1 0 -3.224754 -0.775710 0.598283 12 1 0 -2.687820 -0.447334 -1.055569 13 6 0 2.362439 -0.830827 0.078277 14 1 0 2.123339 -1.896577 0.216417 15 1 0 3.224235 -0.777111 -0.599061 16 1 0 2.688854 -0.446330 1.054828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.502061 0.000000 3 C 2.302396 1.357888 0.000000 4 C 1.357888 2.302392 1.465479 0.000000 5 H 1.098138 2.395999 2.498050 2.135461 0.000000 6 H 2.395988 1.098136 2.135456 2.498036 2.476742 7 H 3.205009 2.179461 1.075857 2.243508 3.298233 8 H 2.179460 3.205005 2.243506 1.075857 3.120063 9 C 3.627126 1.480003 2.530858 3.650531 3.099780 10 H 3.758123 2.124538 3.314794 4.147942 3.062632 11 H 4.567001 2.162265 3.176430 4.422766 4.150941 12 H 3.927354 2.147574 2.712867 3.898912 3.260289 13 C 1.480000 3.627106 3.650528 2.530861 2.158024 14 H 2.124468 3.757332 4.147366 3.314358 2.359614 15 H 2.162261 4.566863 4.423011 3.177013 2.711715 16 H 2.147632 3.928153 3.899223 2.712758 3.044131 6 7 8 9 10 6 H 0.000000 7 H 3.120060 0.000000 8 H 3.298220 2.781134 0.000000 9 C 2.158037 2.934174 4.613172 0.000000 10 H 2.359330 3.878823 5.165059 1.100932 0.000000 11 H 2.712368 3.428418 5.280271 1.097436 1.769231 12 H 3.043851 2.782667 4.874881 1.099114 1.768036 13 C 3.099744 4.613172 2.934185 4.727469 4.620610 14 H 3.061503 5.164603 3.878320 4.620045 4.269118 15 H 4.150767 5.280574 3.429485 5.611150 5.477630 16 H 3.261384 4.875034 2.782179 5.191080 5.184529 11 12 13 14 15 11 H 0.000000 12 H 1.769564 0.000000 13 C 5.611610 5.190163 0.000000 14 H 5.477615 5.183195 1.100942 0.000000 15 H 6.559199 5.938817 1.097435 1.769232 0.000000 16 H 5.940343 5.776019 1.099107 1.768037 1.769576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8703017 2.1127378 1.7301735 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 139.0981470445 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000204 0.000000 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) = 0.573521689658E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.58D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=3.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.70D-05 Max=4.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.17D-06 Max=5.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.52D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.52D-07 Max=2.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.50D-08 Max=1.82D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.90D-09 Max=2.27D-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 0.007437912 0.000642480 0.001662420 2 6 -0.007437757 0.000641874 -0.001663040 3 6 -0.000645214 -0.004156204 -0.005540585 4 6 0.000645470 -0.004156222 0.005541136 5 1 0.000740252 -0.000040575 0.000105697 6 1 -0.000740211 -0.000040680 -0.000105818 7 1 0.000425257 -0.000423981 -0.001233418 8 1 -0.000425239 -0.000424048 0.001233542 9 6 -0.011071494 0.003121223 0.002867911 10 1 -0.001056627 0.000246389 0.000096501 11 1 -0.000657505 0.000279242 0.000573560 12 1 -0.001260711 0.000331615 0.000390085 13 6 0.011071189 0.003121539 -0.002867984 14 1 0.001056900 0.000246584 -0.000095747 15 1 0.000657155 0.000278692 -0.000573474 16 1 0.001260623 0.000332073 -0.000390785 ------------------------------------------------------------------- Cartesian Forces: Max 0.011071494 RMS 0.003251623 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 = 0.000000045 at pt 28 Maximum DWI gradient std dev = 0.001345280 at pt 71 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 = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 3.35593 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182876 -0.108525 -0.428417 2 6 0 -1.182862 -0.108552 0.428409 3 6 0 -0.733365 1.098782 0.002255 4 6 0 0.733355 1.098793 -0.002244 5 1 0 0.570428 -0.721927 -1.102812 6 1 0 -0.570396 -0.721948 1.102788 7 1 0 -1.321777 1.888531 -0.431236 8 1 0 1.321753 1.888546 0.431257 9 6 0 -2.374869 -0.827218 -0.075083 10 1 0 -2.138344 -1.893554 -0.213755 11 1 0 -3.233463 -0.771685 0.606137 12 1 0 -2.704794 -0.442611 -1.050334 13 6 0 2.374872 -0.827201 0.075082 14 1 0 2.137754 -1.893218 0.215272 15 1 0 3.232940 -0.773094 -0.606914 16 1 0 2.705827 -0.441601 1.049584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.516122 0.000000 3 C 2.305439 1.356949 0.000000 4 C 1.356949 2.305435 1.466726 0.000000 5 H 1.098254 2.407259 2.497205 2.133733 0.000000 6 H 2.407247 1.098252 2.133727 2.497190 2.483174 7 H 3.203362 2.178675 1.076033 2.243053 3.293319 8 H 2.178674 3.203358 2.243051 1.076033 3.119684 9 C 3.646768 1.480158 2.531797 3.657305 3.121233 10 H 3.776627 2.124042 3.312809 4.152774 3.082301 11 H 4.584117 2.162474 3.180222 4.427692 4.170440 12 H 3.951250 2.148152 2.714843 3.910919 3.287530 13 C 1.480156 3.646748 3.657301 2.531800 2.157437 14 H 2.123972 3.775837 4.152199 3.312367 2.359190 15 H 2.162469 4.583974 4.427931 3.180803 2.708782 16 H 2.148210 3.952048 3.911229 2.714738 3.044884 6 7 8 9 10 6 H 0.000000 7 H 3.119680 0.000000 8 H 3.293306 2.780674 0.000000 9 C 2.157450 2.934474 4.614843 0.000000 10 H 2.358900 3.875338 5.166488 1.101021 0.000000 11 H 2.709439 3.436194 5.278011 1.097419 1.769209 12 H 3.044606 2.780331 4.882877 1.099039 1.768041 13 C 3.121195 4.614843 2.934485 4.752114 4.646467 14 H 3.081173 5.166038 3.874822 4.645904 4.297566 15 H 4.170259 5.278310 3.437261 5.633232 5.500972 16 H 3.288626 4.883025 2.779851 5.217955 5.212502 11 12 13 14 15 11 H 0.000000 12 H 1.769655 0.000000 13 C 5.633695 5.217037 0.000000 14 H 5.500961 5.211170 1.101031 0.000000 15 H 6.579199 5.963432 1.097418 1.769209 0.000000 16 H 5.964961 5.803833 1.099032 1.768043 1.769667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9195105 2.0927957 1.7193571 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 138.9828524297 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000245 0.000000 Rot= 1.000000 0.000000 -0.000074 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) = 0.560009751041E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.71D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.76D-04 Max=3.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.62D-05 Max=3.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.00D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.49D-06 Max=1.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.44D-07 Max=2.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.42D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.86D-09 Max=2.29D-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 0.007019965 0.000409132 0.001816925 2 6 -0.007019805 0.000408513 -0.001817535 3 6 -0.000528355 -0.004132159 -0.005328943 4 6 0.000528593 -0.004132161 0.005329464 5 1 0.000720939 -0.000057423 0.000104689 6 1 -0.000720901 -0.000057525 -0.000104801 7 1 0.000417276 -0.000420150 -0.001165679 8 1 -0.000417261 -0.000420213 0.001165797 9 6 -0.010846133 0.003267652 0.002762381 10 1 -0.001077433 0.000253713 0.000075539 11 1 -0.000621935 0.000314836 0.000580051 12 1 -0.001247524 0.000364606 0.000394227 13 6 0.010845837 0.003267940 -0.002762443 14 1 0.001077737 0.000253897 -0.000074803 15 1 0.000621631 0.000314275 -0.000579925 16 1 0.001247368 0.000365067 -0.000394943 ------------------------------------------------------------------- Cartesian Forces: Max 0.010846133 RMS 0.003166157 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 = 0.000000038 at pt 28 Maximum DWI gradient std dev = 0.001304443 at pt 71 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 3.54240 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190811 -0.108186 -0.426242 2 6 0 -1.190797 -0.108213 0.426233 3 6 0 -0.733921 1.093982 -0.003805 4 6 0 0.733911 1.093993 0.003815 5 1 0 0.580240 -0.722871 -1.101338 6 1 0 -0.580207 -0.722894 1.101313 7 1 0 -1.316274 1.883032 -0.447061 8 1 0 1.316250 1.883047 0.447084 9 6 0 -2.387340 -0.823342 -0.071936 10 1 0 -2.153353 -1.890023 -0.212861 11 1 0 -3.241926 -0.767106 0.614244 12 1 0 -2.721971 -0.437325 -1.044936 13 6 0 2.387342 -0.823324 0.071935 14 1 0 2.152767 -1.889684 0.214389 15 1 0 3.241399 -0.768523 -0.615019 16 1 0 2.723001 -0.436309 1.044176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.529580 0.000000 3 C 2.308302 1.356076 0.000000 4 C 1.356076 2.308298 1.467852 0.000000 5 H 1.098358 2.418233 2.496509 2.132129 0.000000 6 H 2.418221 1.098356 2.132124 2.496494 2.489640 7 H 3.201697 2.177945 1.076202 2.242573 3.288705 8 H 2.177944 3.201693 2.242571 1.076202 3.119316 9 C 3.666081 1.480302 2.532699 3.663894 3.142657 10 H 3.795249 2.123629 3.311009 4.157836 3.102284 11 H 4.600646 2.162548 3.183665 4.432109 4.189765 12 H 3.975044 2.148754 2.716836 3.922746 3.315013 13 C 1.480300 3.666059 3.663889 2.532702 2.156914 14 H 2.123559 3.794462 4.157264 3.310562 2.359117 15 H 2.162543 4.600498 4.432345 3.184245 2.705616 16 H 2.148813 3.975841 3.923055 2.716735 3.045779 6 7 8 9 10 6 H 0.000000 7 H 3.119312 0.000000 8 H 3.288691 2.780230 0.000000 9 C 2.156926 2.934682 4.616330 0.000000 10 H 2.358820 3.871885 5.168146 1.101099 0.000000 11 H 2.706278 3.443506 5.275246 1.097416 1.769191 12 H 3.045503 2.778038 4.890550 1.098962 1.768051 13 C 3.142618 4.616329 2.934692 4.776849 4.672993 14 H 3.101158 5.167703 3.871357 4.672434 4.327265 15 H 4.189576 5.275542 3.444573 5.655143 5.524749 16 H 3.316108 4.890692 2.777567 5.245100 5.241398 11 12 13 14 15 11 H 0.000000 12 H 1.769743 0.000000 13 C 5.655609 5.244184 0.000000 14 H 5.524743 5.240069 1.101109 0.000000 15 H 6.598833 5.988013 1.097416 1.769192 0.000000 16 H 5.989542 5.831990 1.098955 1.768053 1.769754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9709536 2.0732134 1.7087481 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 138.8702873667 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000283 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546815979808E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.68D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=3.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.55D-05 Max=3.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.83D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.47D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.37D-07 Max=2.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.35D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=2.31D-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 0.006641888 0.000195646 0.001933653 2 6 -0.006641723 0.000195019 -0.001934246 3 6 -0.000425288 -0.004109957 -0.005105795 4 6 0.000425506 -0.004109942 0.005106284 5 1 0.000700429 -0.000075647 0.000107317 6 1 -0.000700395 -0.000075747 -0.000107420 7 1 0.000408570 -0.000414912 -0.001098628 8 1 -0.000408558 -0.000414970 0.001098739 9 6 -0.010620268 0.003402441 0.002655190 10 1 -0.001093448 0.000261356 0.000055042 11 1 -0.000589795 0.000345151 0.000581400 12 1 -0.001230139 0.000396141 0.000396755 13 6 0.010619983 0.003402701 -0.002655241 14 1 0.001093779 0.000261534 -0.000054332 15 1 0.000589539 0.000344587 -0.000581236 16 1 0.001229920 0.000396598 -0.000397481 ------------------------------------------------------------------- Cartesian Forces: Max 0.010620268 RMS 0.003084941 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 = 0.000000033 at pt 28 Maximum DWI gradient std dev = 0.001269646 at pt 71 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 3.72887 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198507 -0.108081 -0.423896 2 6 0 -1.198493 -0.108109 0.423886 3 6 0 -0.734375 1.089095 -0.009738 4 6 0 0.734366 1.089106 0.009750 5 1 0 0.589990 -0.724104 -1.099778 6 1 0 -0.589956 -0.724128 1.099751 7 1 0 -1.310753 1.877467 -0.462313 8 1 0 1.310729 1.877481 0.462337 9 6 0 -2.399839 -0.819219 -0.068841 10 1 0 -2.168916 -1.886309 -0.212235 11 1 0 -3.250170 -0.762021 0.622542 12 1 0 -2.739290 -0.431475 -1.039393 13 6 0 2.399841 -0.819201 0.068840 14 1 0 2.168334 -1.885968 0.213773 15 1 0 3.249640 -0.763445 -0.623314 16 1 0 2.740317 -0.430452 1.038622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.542507 0.000000 3 C 2.311015 1.355261 0.000000 4 C 1.355261 2.311011 1.468870 0.000000 5 H 1.098451 2.428924 2.495961 2.130640 0.000000 6 H 2.428912 1.098448 2.130634 2.495946 2.496037 7 H 3.200041 2.177260 1.076366 2.242067 3.284411 8 H 2.177259 3.200037 2.242065 1.076366 3.118960 9 C 3.685088 1.480436 2.533560 3.670302 3.164009 10 H 3.813978 2.123292 3.309372 4.163101 3.122501 11 H 4.616643 2.162509 3.186790 4.436069 4.208878 12 H 3.998708 2.149374 2.718824 3.934355 3.342661 13 C 1.480433 3.685066 3.670297 2.533562 2.156448 14 H 2.123221 3.813195 4.162533 3.308921 2.359346 15 H 2.162502 4.616489 4.436300 3.187369 2.702277 16 H 2.149432 3.999503 3.934662 2.718727 3.046784 6 7 8 9 10 6 H 0.000000 7 H 3.118956 0.000000 8 H 3.284398 2.779774 0.000000 9 C 2.156461 2.934799 4.617646 0.000000 10 H 2.359043 3.868461 5.170018 1.101167 0.000000 11 H 2.702943 3.450383 5.272042 1.097426 1.769177 12 H 3.046509 2.775780 4.897869 1.098883 1.768066 13 C 3.163970 4.617645 2.934808 4.801654 4.700134 14 H 3.121377 5.169582 3.867922 4.699578 4.358121 15 H 4.208681 5.272335 3.451450 5.676897 5.548923 16 H 3.343755 4.898006 2.775316 5.272458 5.271122 11 12 13 14 15 11 H 0.000000 12 H 1.769827 0.000000 13 C 5.677365 5.271544 0.000000 14 H 5.548922 5.269796 1.101178 0.000000 15 H 6.618133 6.012537 1.097426 1.769178 0.000000 16 H 6.014066 5.860396 1.098876 1.768068 1.769838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0246346 2.0539795 1.6983380 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 138.7603329367 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000320 0.000000 Rot= 1.000000 0.000000 -0.000084 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) = 0.533929502052E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.64D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.65D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.69D-04 Max=3.03D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.48D-05 Max=3.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=1.98D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.28D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.78D-09 Max=2.32D-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 0.006298964 -0.000000174 0.002018418 2 6 -0.006298798 -0.000000802 -0.002018987 3 6 -0.000334615 -0.004088639 -0.004874570 4 6 0.000334814 -0.004088606 0.004875023 5 1 0.000679383 -0.000094652 0.000112398 6 1 -0.000679353 -0.000094748 -0.000112492 7 1 0.000399145 -0.000408444 -0.001032554 8 1 -0.000399136 -0.000408497 0.001032657 9 6 -0.010394892 0.003525981 0.002547265 10 1 -0.001105352 0.000269218 0.000035177 11 1 -0.000560701 0.000370820 0.000578490 12 1 -0.001209278 0.000426118 0.000397875 13 6 0.010394618 0.003526213 -0.002547307 14 1 0.001105706 0.000269390 -0.000034498 15 1 0.000560493 0.000370256 -0.000578289 16 1 0.001209002 0.000426566 -0.000398605 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394892 RMS 0.003007467 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 = 0.000000029 at pt 28 Maximum DWI gradient std dev = 0.001240934 at pt 71 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 3.91533 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205984 -0.108201 -0.421407 2 6 0 -1.205970 -0.108230 0.421397 3 6 0 -0.734736 1.084120 -0.015528 4 6 0 0.734727 1.084131 0.015540 5 1 0 0.599664 -0.725646 -1.098099 6 1 0 -0.599630 -0.725671 1.098071 7 1 0 -1.305227 1.871853 -0.476968 8 1 0 1.305203 1.871867 0.476993 9 6 0 -2.412360 -0.814855 -0.065805 10 1 0 -2.184989 -1.882405 -0.211881 11 1 0 -3.258217 -0.756471 0.630976 12 1 0 -2.756699 -0.425061 -1.033721 13 6 0 2.412361 -0.814837 0.065804 14 1 0 2.184413 -1.882062 0.213428 15 1 0 3.257685 -0.757904 -0.631745 16 1 0 2.757722 -0.424032 1.032939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554965 0.000000 3 C 2.313604 1.354498 0.000000 4 C 1.354497 2.313601 1.469791 0.000000 5 H 1.098532 2.439341 2.495563 2.129254 0.000000 6 H 2.439329 1.098530 2.129249 2.495548 2.502292 7 H 3.198419 2.176612 1.076526 2.241535 3.280459 8 H 2.176611 3.198416 2.241534 1.076527 3.118617 9 C 3.703812 1.480561 2.534375 3.676536 3.185259 10 H 3.832806 2.123021 3.307879 4.168549 3.142892 11 H 4.632155 2.162374 3.189624 4.439615 4.227753 12 H 4.022212 2.150003 2.720787 3.945715 3.370411 13 C 1.480558 3.703790 3.676530 2.534376 2.156037 14 H 2.122951 3.832027 4.167984 3.307423 2.359837 15 H 2.162367 4.631997 4.439842 3.190202 2.698815 16 H 2.150061 4.023005 3.946019 2.720692 3.047870 6 7 8 9 10 6 H 0.000000 7 H 3.118612 0.000000 8 H 3.280446 2.779278 0.000000 9 C 2.156050 2.934825 4.618806 0.000000 10 H 2.359528 3.865062 5.172093 1.101226 0.000000 11 H 2.699484 3.456848 5.268460 1.097446 1.769168 12 H 3.047598 2.773547 4.904812 1.098803 1.768085 13 C 3.185218 4.618805 2.934834 4.826515 4.727837 14 H 3.141772 5.171664 3.864512 4.727285 4.390053 15 H 4.227550 5.268751 3.457916 5.698503 5.573463 16 H 3.371504 4.904942 2.773092 5.299974 5.301587 11 12 13 14 15 11 H 0.000000 12 H 1.769906 0.000000 13 C 5.698972 5.299063 0.000000 14 H 5.573467 5.300266 1.101237 0.000000 15 H 6.637126 6.036985 1.097446 1.769169 0.000000 16 H 6.038511 5.888966 1.098796 1.768087 1.769918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0805590 2.0350831 1.6881178 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 138.6528582786 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000355 0.000000 Rot= 1.000000 0.000000 -0.000088 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) = 0.521340341286E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.63D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.41D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.53D-06 Max=4.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.41D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.24D-07 Max=1.91D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.22D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.74D-09 Max=2.31D-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 0.005986829 -0.000180235 0.002076385 2 6 -0.005986666 -0.000180859 -0.002076927 3 6 -0.000255130 -0.004067449 -0.004638274 4 6 0.000255312 -0.004067401 0.004638690 5 1 0.000658250 -0.000113997 0.000119086 6 1 -0.000658224 -0.000114089 -0.000119172 7 1 0.000389024 -0.000400928 -0.000967734 8 1 -0.000389018 -0.000400977 0.000967828 9 6 -0.010170500 0.003638739 0.002439424 10 1 -0.001113724 0.000277214 0.000016077 11 1 -0.000534275 0.000392429 0.000572104 12 1 -0.001185558 0.000454464 0.000397777 13 6 0.010170241 0.003638940 -0.002439455 14 1 0.001114096 0.000277383 -0.000015433 15 1 0.000534114 0.000391868 -0.000571869 16 1 0.001185229 0.000454898 -0.000398506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010170500 RMS 0.002933308 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 = 0.000000026 at pt 28 Maximum DWI gradient std dev = 0.001218799 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.10180 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213264 -0.108539 -0.418803 2 6 0 -1.213250 -0.108568 0.418792 3 6 0 -0.735013 1.079056 -0.021158 4 6 0 0.735003 1.079067 0.021170 5 1 0 0.609251 -0.727511 -1.096278 6 1 0 -0.609216 -0.727538 1.096248 7 1 0 -1.299711 1.866207 -0.491006 8 1 0 1.299687 1.866220 0.491033 9 6 0 -2.424895 -0.810254 -0.062833 10 1 0 -2.201538 -1.878305 -0.211798 11 1 0 -3.266089 -0.750496 0.639501 12 1 0 -2.774152 -0.418087 -1.027933 13 6 0 2.424896 -0.810236 0.062831 14 1 0 2.200968 -1.877959 0.213355 15 1 0 3.265554 -0.751937 -0.640266 16 1 0 2.775169 -0.417050 1.027141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.567009 0.000000 3 C 2.316093 1.353780 0.000000 4 C 1.353779 2.316090 1.470625 0.000000 5 H 1.098604 2.449497 2.495319 2.127964 0.000000 6 H 2.449485 1.098602 2.127958 2.495304 2.508353 7 H 3.196854 2.175993 1.076684 2.240976 3.276868 8 H 2.175993 3.196851 2.240974 1.076684 3.118285 9 C 3.722273 1.480679 2.535140 3.682601 3.206383 10 H 3.851726 2.122811 3.306513 4.174158 3.163410 11 H 4.647227 2.162159 3.192191 4.442789 4.246377 12 H 4.045534 2.150635 2.722705 3.956799 3.398210 13 C 1.480676 3.722250 3.682594 2.535141 2.155677 14 H 2.122741 3.850951 4.173597 3.306053 2.360557 15 H 2.162152 4.647065 4.443013 3.192767 2.695272 16 H 2.150693 4.046323 3.957100 2.722613 3.049016 6 7 8 9 10 6 H 0.000000 7 H 3.118280 0.000000 8 H 3.276855 2.778717 0.000000 9 C 2.155690 2.934760 4.619826 0.000000 10 H 2.360241 3.861686 5.174361 1.101277 0.000000 11 H 2.695945 3.462922 5.264556 1.097475 1.769161 12 H 3.048746 2.771329 4.911362 1.098724 1.768106 13 C 3.206342 4.619824 2.934769 4.851418 4.756057 14 H 3.162294 5.173940 3.861125 4.755510 4.422986 15 H 4.246166 5.264846 3.463989 5.719968 5.598338 16 H 3.399300 4.911485 2.770882 5.327599 5.332715 11 12 13 14 15 11 H 0.000000 12 H 1.769981 0.000000 13 C 5.720439 5.326692 0.000000 14 H 5.598346 5.331401 1.101287 0.000000 15 H 6.655837 6.061336 1.097475 1.769163 0.000000 16 H 6.062859 5.917626 1.098717 1.768109 1.769992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1387350 2.0165144 1.6780791 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 138.5477329248 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000389 0.000000 Rot= 1.000000 0.000000 -0.000091 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) = 0.509039198772E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.51D-02 Max=7.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.62D-04 Max=2.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.34D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.39D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.39D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.19D-07 Max=1.86D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.16D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.69D-09 Max=2.31D-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 0.005701560 -0.000346168 0.002112082 2 6 -0.005701403 -0.000346784 -0.002112595 3 6 -0.000185776 -0.004045797 -0.004399530 4 6 0.000185939 -0.004045736 0.004399908 5 1 0.000637328 -0.000133355 0.000126781 6 1 -0.000637306 -0.000133443 -0.000126859 7 1 0.000378252 -0.000392543 -0.000904425 8 1 -0.000378248 -0.000392586 0.000904511 9 6 -0.009947301 0.003741201 0.002332391 10 1 -0.001119044 0.000285272 -0.000002158 11 1 -0.000510166 0.000410501 0.000562925 12 1 -0.001159499 0.000481128 0.000396634 13 6 0.009947057 0.003741374 -0.002332411 14 1 0.001119432 0.000285439 0.000002763 15 1 0.000510051 0.000409949 -0.000562658 16 1 0.001159122 0.000481545 -0.000397359 ------------------------------------------------------------------- Cartesian Forces: Max 0.009947301 RMS 0.002862115 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 = 0.000000023 at pt 28 Maximum DWI gradient std dev = 0.001203813 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.28827 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220363 -0.109087 -0.416105 2 6 0 -1.220349 -0.109117 0.416094 3 6 0 -0.735212 1.073904 -0.026614 4 6 0 0.735203 1.073915 0.026627 5 1 0 0.618745 -0.729714 -1.094296 6 1 0 -0.618710 -0.729741 1.094266 7 1 0 -1.294219 1.860544 -0.504413 8 1 0 1.294195 1.860557 0.504441 9 6 0 -2.437437 -0.805422 -0.059927 10 1 0 -2.218529 -1.874002 -0.211987 11 1 0 -3.273803 -0.744129 0.648074 12 1 0 -2.791604 -0.410555 -1.022044 13 6 0 2.437438 -0.805403 0.059925 14 1 0 2.217964 -1.873654 0.213553 15 1 0 3.273266 -0.745579 -0.648835 16 1 0 2.792616 -0.409512 1.021241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578688 0.000000 3 C 2.318501 1.353103 0.000000 4 C 1.353102 2.318498 1.471379 0.000000 5 H 1.098666 2.459407 2.495232 2.126760 0.000000 6 H 2.459395 1.098664 2.126754 2.495218 2.514180 7 H 3.195367 2.175398 1.076839 2.240389 3.273657 8 H 2.175397 3.195364 2.240387 1.076840 3.117964 9 C 3.740488 1.480791 2.535852 3.688502 3.227367 10 H 3.870732 2.122656 3.305260 4.179914 3.184020 11 H 4.661897 2.161881 3.194509 4.445628 4.264738 12 H 4.068652 2.151267 2.724564 3.967585 3.426013 13 C 1.480788 3.740464 3.688495 2.535853 2.155366 14 H 2.122586 3.869962 4.179358 3.304797 2.361477 15 H 2.161873 4.661730 4.445850 3.195085 2.691685 16 H 2.151324 4.069438 3.967883 2.724474 3.050204 6 7 8 9 10 6 H 0.000000 7 H 3.117959 0.000000 8 H 3.273644 2.778070 0.000000 9 C 2.155379 2.934603 4.620718 0.000000 10 H 2.361154 3.858328 5.176816 1.101320 0.000000 11 H 2.692362 3.468617 5.260382 1.097511 1.769158 12 H 3.049937 2.769115 4.917505 1.098646 1.768130 13 C 3.227325 4.620716 2.934611 4.876348 4.784753 14 H 3.182909 5.176402 3.857758 4.784211 4.456855 15 H 4.264520 5.260671 3.469685 5.741300 5.623520 16 H 3.427101 4.917621 2.768675 5.355289 5.364434 11 12 13 14 15 11 H 0.000000 12 H 1.770051 0.000000 13 C 5.741772 5.354386 0.000000 14 H 5.623534 5.363127 1.101331 0.000000 15 H 6.674285 6.085571 1.097510 1.769160 0.000000 16 H 6.087089 5.946304 1.098639 1.768133 1.770062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1991731 1.9982650 1.6682140 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 138.4448340618 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000421 0.000000 Rot= 1.000000 0.000000 -0.000093 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) = 0.497017290789E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.50D-02 Max=7.68D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.59D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.28D-05 Max=3.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.25D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.36D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.14D-07 Max=1.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.10D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=2.29D-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 0.005439706 -0.000499355 0.002129446 2 6 -0.005439556 -0.000499958 -0.002129927 3 6 -0.000125602 -0.004023228 -0.004160611 4 6 0.000125748 -0.004023154 0.004160951 5 1 0.000616812 -0.000152479 0.000135062 6 1 -0.000616794 -0.000152563 -0.000135132 7 1 0.000366889 -0.000383451 -0.000842851 8 1 -0.000366887 -0.000383489 0.000842928 9 6 -0.009725344 0.003833846 0.002226803 10 1 -0.001121715 0.000293334 -0.000019448 11 1 -0.000488054 0.000425499 0.000551541 12 1 -0.001131543 0.000506075 0.000394604 13 6 0.009725116 0.003833992 -0.002226814 14 1 0.001122116 0.000293501 0.000020011 15 1 0.000487985 0.000424958 -0.000551243 16 1 0.001131123 0.000506472 -0.000395321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009725344 RMS 0.002793601 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 = 0.000000021 at pt 28 Maximum DWI gradient std dev = 0.001196618 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.47474 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227297 -0.109838 -0.413333 2 6 0 -1.227282 -0.109869 0.413321 3 6 0 -0.735343 1.068665 -0.031885 4 6 0 0.735335 1.068676 0.031899 5 1 0 0.628141 -0.732262 -1.092142 6 1 0 -0.628106 -0.732291 1.092110 7 1 0 -1.288766 1.854878 -0.517178 8 1 0 1.288742 1.854890 0.517208 9 6 0 -2.449980 -0.800364 -0.057090 10 1 0 -2.235932 -1.869491 -0.212445 11 1 0 -3.281372 -0.737402 0.656663 12 1 0 -2.809018 -0.402473 -1.016064 13 6 0 2.449981 -0.800345 0.057089 14 1 0 2.235373 -1.869141 0.214019 15 1 0 3.280834 -0.738861 -0.657419 16 1 0 2.810023 -0.401424 1.015250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590042 0.000000 3 C 2.320847 1.352463 0.000000 4 C 1.352462 2.320844 1.472060 0.000000 5 H 1.098718 2.469086 2.495310 2.125637 0.000000 6 H 2.469074 1.098716 2.125631 2.495296 2.519745 7 H 3.193974 2.174820 1.076994 2.239773 3.270842 8 H 2.174819 3.193971 2.239771 1.076994 3.117652 9 C 3.758471 1.480898 2.536510 3.694247 3.248200 10 H 3.889818 2.122551 3.304108 4.185804 3.204695 11 H 4.676198 2.161550 3.196598 4.448166 4.282830 12 H 4.091547 2.151893 2.726349 3.978057 3.453782 13 C 1.480895 3.758447 3.694239 2.536510 2.155103 14 H 2.122483 3.889054 4.185251 3.303642 2.362572 15 H 2.161542 4.676027 4.448385 3.197173 2.688087 16 H 2.151951 4.092329 3.978351 2.726262 3.051420 6 7 8 9 10 6 H 0.000000 7 H 3.117647 0.000000 8 H 3.270829 2.777319 0.000000 9 C 2.155115 2.934350 4.621497 0.000000 10 H 2.362243 3.854985 5.179453 1.101356 0.000000 11 H 2.688766 3.473946 5.255984 1.097552 1.769158 12 H 3.051157 2.766891 4.923235 1.098570 1.768156 13 C 3.248156 4.621495 2.934358 4.901291 4.813886 14 H 3.203589 5.179047 3.854405 4.813348 4.491597 15 H 4.282606 5.256272 3.475014 5.762501 5.648985 16 H 3.454868 4.923343 2.766459 5.383001 5.396676 11 12 13 14 15 11 H 0.000000 12 H 1.770116 0.000000 13 C 5.762973 5.382103 0.000000 14 H 5.649004 5.395378 1.101367 0.000000 15 H 6.692486 6.109671 1.097551 1.769160 0.000000 16 H 6.111183 5.974936 1.098563 1.768159 1.770127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2618857 1.9803283 1.6585156 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 138.3440503343 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000453 0.000000 Rot= 1.000000 0.000000 -0.000094 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) = 0.485266240323E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.69D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.23D-05 Max=3.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.13D-06 Max=4.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.34D-06 Max=1.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.10D-07 Max=1.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=3.04D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.60D-09 Max=2.28D-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 0.005198278 -0.000640958 0.002131872 2 6 -0.005198137 -0.000641542 -0.002132320 3 6 -0.000073738 -0.003999389 -0.003923471 4 6 0.000073869 -0.003999306 0.003923773 5 1 0.000596830 -0.000171183 0.000143632 6 1 -0.000596816 -0.000171262 -0.000143693 7 1 0.000355009 -0.000373801 -0.000783200 8 1 -0.000355009 -0.000373834 0.000783268 9 6 -0.009504599 0.003917121 0.002123220 10 1 -0.001122068 0.000301348 -0.000035734 11 1 -0.000467657 0.000437820 0.000538453 12 1 -0.001102070 0.000529281 0.000391827 13 6 0.009504388 0.003917241 -0.002123221 14 1 0.001122480 0.000301515 0.000036253 15 1 0.000467634 0.000437294 -0.000538127 16 1 0.001101608 0.000529655 -0.000392532 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504599 RMS 0.002727532 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 = 0.000000020 at pt 28 Maximum DWI gradient std dev = 0.001197798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.66121 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234078 -0.110788 -0.410502 2 6 0 -1.234063 -0.110820 0.410489 3 6 0 -0.735413 1.063340 -0.036964 4 6 0 0.735404 1.063351 0.036977 5 1 0 0.637438 -0.735161 -1.089805 6 1 0 -0.637403 -0.735191 1.089772 7 1 0 -1.283366 1.849221 -0.529294 8 1 0 1.283342 1.849232 0.529324 9 6 0 -2.462517 -0.795084 -0.054326 10 1 0 -2.253719 -1.864768 -0.213168 11 1 0 -3.288810 -0.730342 0.665236 12 1 0 -2.826358 -0.393847 -1.010005 13 6 0 2.462517 -0.795065 0.054324 14 1 0 2.253168 -1.864415 0.214750 15 1 0 3.288272 -0.731809 -0.665986 16 1 0 2.827355 -0.392793 1.009180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.601105 0.000000 3 C 2.323145 1.351857 0.000000 4 C 1.351857 2.323142 1.472674 0.000000 5 H 1.098760 2.478548 2.495556 2.124589 0.000000 6 H 2.478536 1.098758 2.124583 2.495542 2.525029 7 H 3.192690 2.174254 1.077149 2.239126 3.268438 8 H 2.174254 3.192688 2.239125 1.077149 3.117348 9 C 3.776233 1.481003 2.537110 3.699840 3.268872 10 H 3.908979 2.122494 3.303047 4.191815 3.225414 11 H 4.690157 2.161177 3.198471 4.450431 4.300652 12 H 4.114203 2.152512 2.728049 3.988201 3.481486 13 C 1.481000 3.776209 3.699832 2.537110 2.154886 14 H 2.122425 3.908220 4.191267 3.302578 2.363823 15 H 2.161169 4.689983 4.450648 3.199045 2.684502 16 H 2.152569 4.114980 3.988490 2.727964 3.052653 6 7 8 9 10 6 H 0.000000 7 H 3.117343 0.000000 8 H 3.268425 2.776447 0.000000 9 C 2.154899 2.933997 4.622176 0.000000 10 H 2.363488 3.851653 5.182267 1.101386 0.000000 11 H 2.685184 3.478915 5.251404 1.097597 1.769159 12 H 3.052393 2.764645 4.928546 1.098496 1.768183 13 C 3.268828 4.622174 2.934005 4.926232 4.843419 14 H 3.224315 5.181868 3.851064 4.842887 4.527156 15 H 4.300421 5.251692 3.479984 5.783572 5.674707 16 H 3.482568 4.928646 2.764220 5.410696 5.429379 11 12 13 14 15 11 H 0.000000 12 H 1.770175 0.000000 13 C 5.784044 5.409803 0.000000 14 H 5.674731 5.428091 1.101396 0.000000 15 H 6.710451 6.133617 1.097597 1.769162 0.000000 16 H 6.135121 6.003463 1.098489 1.768186 1.770186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3268866 1.9626990 1.6489778 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 138.2452832089 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000483 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.473778014391E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.54D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.17D-05 Max=3.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.00D-06 Max=4.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=9.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=2.99D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=2.25D-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 0.004974718 -0.000771947 0.002122275 2 6 -0.004974590 -0.000772509 -0.002122689 3 6 -0.000029385 -0.003974016 -0.003689770 4 6 0.000029500 -0.003973923 0.003690032 5 1 0.000577459 -0.000189322 0.000152285 6 1 -0.000577449 -0.000189395 -0.000152339 7 1 0.000342696 -0.000363723 -0.000725623 8 1 -0.000342699 -0.000363751 0.000725683 9 6 -0.009285011 0.003991431 0.002022124 10 1 -0.001120379 0.000309271 -0.000050973 11 1 -0.000448728 0.000447808 0.000524086 12 1 -0.001071401 0.000550731 0.000388428 13 6 0.009284816 0.003991528 -0.002022115 14 1 0.001120799 0.000309439 0.000051448 15 1 0.000448749 0.000447298 -0.000523734 16 1 0.001070903 0.000551080 -0.000389118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009285011 RMS 0.002663712 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 = 0.000000018 at pt 28 Maximum DWI gradient std dev = 0.001207801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 4.84768 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240718 -0.111930 -0.407627 2 6 0 -1.240703 -0.111963 0.407613 3 6 0 -0.735427 1.057931 -0.041842 4 6 0 0.735419 1.057942 0.041856 5 1 0 0.646634 -0.738417 -1.087277 6 1 0 -0.646599 -0.738448 1.087244 7 1 0 -1.278031 1.843583 -0.540757 8 1 0 1.278008 1.843594 0.540789 9 6 0 -2.475040 -0.789588 -0.051635 10 1 0 -2.271866 -1.859827 -0.214150 11 1 0 -3.296125 -0.722974 0.673768 12 1 0 -2.843591 -0.384688 -1.003875 13 6 0 2.475040 -0.789569 0.051633 14 1 0 2.271321 -1.859472 0.215740 15 1 0 3.295587 -0.724450 -0.674513 16 1 0 2.844580 -0.383628 1.003039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.611909 0.000000 3 C 2.325408 1.351282 0.000000 4 C 1.351282 2.325406 1.473226 0.000000 5 H 1.098793 2.487807 2.495975 2.123612 0.000000 6 H 2.487796 1.098791 2.123606 2.495962 2.530019 7 H 3.191529 2.173698 1.077305 2.238449 3.266458 8 H 2.173697 3.191527 2.238447 1.077305 3.117052 9 C 3.793785 1.481105 2.537651 3.705287 3.289380 10 H 3.928209 2.122479 3.302067 4.197937 3.246160 11 H 4.703800 2.160771 3.200139 4.452451 4.318202 12 H 4.136603 2.153120 2.729654 3.998005 3.509095 13 C 1.481102 3.793760 3.705279 2.537651 2.154716 14 H 2.122411 3.927457 4.197395 3.301596 2.365212 15 H 2.160763 4.703623 4.452666 3.200714 2.680956 16 H 2.153176 4.137375 3.998290 2.729571 3.053893 6 7 8 9 10 6 H 0.000000 7 H 3.117047 0.000000 8 H 3.266445 2.775442 0.000000 9 C 2.154729 2.933541 4.622767 0.000000 10 H 2.364871 3.848328 5.185255 1.101409 0.000000 11 H 2.681640 3.483531 5.246680 1.097647 1.769163 12 H 3.053637 2.762363 4.933437 1.098424 1.768210 13 C 3.289336 4.622766 2.933549 4.951157 4.873316 14 H 3.245069 5.184864 3.847730 4.872790 4.563481 15 H 4.317964 5.246968 3.484600 5.804512 5.700663 16 H 3.510173 4.933528 2.761946 5.438336 5.462484 11 12 13 14 15 11 H 0.000000 12 H 1.770229 0.000000 13 C 5.804983 5.437449 0.000000 14 H 5.700691 5.461206 1.101419 0.000000 15 H 6.728190 6.157388 1.097646 1.769166 0.000000 16 H 6.158882 6.031831 1.098417 1.768213 1.770239 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3941907 1.9453734 1.6395953 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 138.1484468773 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000512 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.462544896382E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.12D-05 Max=3.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.89D-06 Max=4.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.29D-06 Max=9.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.02D-07 Max=1.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=2.94D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-09 Max=2.23D-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 0.004766854 -0.000893130 0.002103150 2 6 -0.004766740 -0.000893666 -0.002103530 3 6 0.000008204 -0.003946910 -0.003460897 4 6 -0.000008102 -0.003946810 0.003461122 5 1 0.000558748 -0.000206781 0.000160880 6 1 -0.000558742 -0.000206849 -0.000160925 7 1 0.000330044 -0.000353333 -0.000670239 8 1 -0.000330047 -0.000353356 0.000670289 9 6 -0.009066524 0.004057146 0.001923924 10 1 -0.001116872 0.000317064 -0.000065137 11 1 -0.000431052 0.000455752 0.000508798 12 1 -0.001039816 0.000570417 0.000384518 13 6 0.009066347 0.004057221 -0.001923905 14 1 0.001117298 0.000317233 0.000065566 15 1 0.000431116 0.000455261 -0.000508422 16 1 0.001039284 0.000570741 -0.000385192 ------------------------------------------------------------------- Cartesian Forces: Max 0.009066524 RMS 0.002601973 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 = 0.000000017 at pt 28 Maximum DWI gradient std dev = 0.001226944 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.03415 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247226 -0.113260 -0.404719 2 6 0 -1.247211 -0.113293 0.404705 3 6 0 -0.735394 1.052440 -0.046516 4 6 0 0.735385 1.052451 0.046530 5 1 0 0.655730 -0.742030 -1.084555 6 1 0 -0.655694 -0.742063 1.084521 7 1 0 -1.272776 1.837976 -0.551568 8 1 0 1.272752 1.837987 0.551600 9 6 0 -2.487541 -0.783882 -0.049018 10 1 0 -2.290349 -1.854666 -0.215385 11 1 0 -3.303326 -0.715321 0.682239 12 1 0 -2.860688 -0.375007 -0.997683 13 6 0 2.487541 -0.783863 0.049016 14 1 0 2.289810 -1.854308 0.216983 15 1 0 3.302789 -0.716805 -0.682978 16 1 0 2.861668 -0.373941 0.996835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.622477 0.000000 3 C 2.327648 1.350737 0.000000 4 C 1.350736 2.327646 1.473719 0.000000 5 H 1.098817 2.496876 2.496572 2.122701 0.000000 6 H 2.496865 1.098814 2.122695 2.496559 2.534704 7 H 3.190501 2.173146 1.077462 2.237740 3.264910 8 H 2.173145 3.190499 2.237738 1.077462 3.116762 9 C 3.811135 1.481207 2.538130 3.710593 3.309719 10 H 3.947503 2.122505 3.301161 4.204164 3.266924 11 H 4.717148 2.160341 3.201615 4.454249 4.335481 12 H 4.158735 2.153716 2.731153 4.007463 3.536587 13 C 1.481204 3.811109 3.710585 2.538130 2.154592 14 H 2.122438 3.946757 4.203626 3.300688 2.366724 15 H 2.160332 4.716968 4.454462 3.202189 2.677466 16 H 2.153771 4.159500 4.007742 2.731072 3.055133 6 7 8 9 10 6 H 0.000000 7 H 3.116757 0.000000 8 H 3.264898 2.774290 0.000000 9 C 2.154605 2.932976 4.623282 0.000000 10 H 2.366376 3.845007 5.188413 1.101427 0.000000 11 H 2.678152 3.487799 5.241844 1.097698 1.769169 12 H 3.054881 2.760032 4.937908 1.098354 1.768238 13 C 3.309675 4.623280 2.932984 4.976048 4.903545 14 H 3.265840 5.188029 3.844401 4.903025 4.600522 15 H 4.335237 5.242134 3.488867 5.825319 5.726828 16 H 3.537660 4.937991 2.759622 5.465885 5.495935 11 12 13 14 15 11 H 0.000000 12 H 1.770277 0.000000 13 C 5.825789 5.465006 0.000000 14 H 5.726860 5.494668 1.101437 0.000000 15 H 6.745708 6.180964 1.097698 1.769172 0.000000 16 H 6.182448 6.059988 1.098348 1.768241 1.770287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4638126 1.9283487 1.6303637 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 138.0534672169 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000541 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.451559483448E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.72D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.48D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.07D-05 Max=3.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.78D-06 Max=4.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.27D-06 Max=9.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.98D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.89D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.46D-09 Max=2.20D-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 0.004572851 -0.001005181 0.002076620 2 6 -0.004572752 -0.001005686 -0.002076966 3 6 0.000039723 -0.003917929 -0.003238000 4 6 -0.000039634 -0.003917824 0.003238187 5 1 0.000540722 -0.000223472 0.000169317 6 1 -0.000540720 -0.000223534 -0.000169356 7 1 0.000317145 -0.000342728 -0.000617131 8 1 -0.000317150 -0.000342747 0.000617174 9 6 -0.008849100 0.004114593 0.001828960 10 1 -0.001111735 0.000324691 -0.000078208 11 1 -0.000414444 0.000461900 0.000492889 12 1 -0.001007556 0.000588339 0.000380195 13 6 0.008848941 0.004114649 -0.001828933 14 1 0.001112165 0.000324862 0.000078591 15 1 0.000414549 0.000461430 -0.000492491 16 1 0.001006994 0.000588637 -0.000380850 ------------------------------------------------------------------- Cartesian Forces: Max 0.008849100 RMS 0.002542167 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 = 0.000000016 at pt 27 Maximum DWI gradient std dev = 0.001255328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.22063 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253611 -0.114772 -0.401788 2 6 0 -1.253596 -0.114806 0.401774 3 6 0 -0.735318 1.046869 -0.050981 4 6 0 0.735309 1.046881 0.050996 5 1 0 0.664726 -0.746002 -1.081634 6 1 0 -0.664690 -0.746036 1.081600 7 1 0 -1.267609 1.832407 -0.561728 8 1 0 1.267585 1.832418 0.561761 9 6 0 -2.500014 -0.777971 -0.046475 10 1 0 -2.309143 -1.849280 -0.216865 11 1 0 -3.310418 -0.707404 0.690632 12 1 0 -2.877621 -0.364815 -0.991436 13 6 0 2.500014 -0.777952 0.046474 14 1 0 2.308612 -1.848920 0.218469 15 1 0 3.309883 -0.708895 -0.691363 16 1 0 2.878592 -0.363744 0.990577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.632831 0.000000 3 C 2.329874 1.350218 0.000000 4 C 1.350217 2.329872 1.474158 0.000000 5 H 1.098831 2.505766 2.497350 2.121853 0.000000 6 H 2.505756 1.098828 2.121847 2.497337 2.539080 7 H 3.189615 2.172595 1.077621 2.236999 3.263804 8 H 2.172595 3.189613 2.236998 1.077621 3.116478 9 C 3.828287 1.481308 2.538546 3.715764 3.329888 10 H 3.966854 2.122568 3.300322 4.210485 3.287696 11 H 4.730217 2.159891 3.202906 4.455846 4.352492 12 H 4.180585 2.154297 2.732540 4.016568 3.563939 13 C 1.481305 3.828261 3.715755 2.538546 2.154514 14 H 2.122502 3.966116 4.209953 3.299847 2.368345 15 H 2.159882 4.730035 4.456058 3.203479 2.674051 16 H 2.154352 4.181344 4.016842 2.732460 3.056368 6 7 8 9 10 6 H 0.000000 7 H 3.116473 0.000000 8 H 3.263793 2.772983 0.000000 9 C 2.154527 2.932300 4.623731 0.000000 10 H 2.367992 3.841685 5.191738 1.101439 0.000000 11 H 2.674738 3.491721 5.236928 1.097753 1.769177 12 H 3.056120 2.757639 4.941962 1.098288 1.768266 13 C 3.329843 4.623729 2.932308 5.000892 4.934073 14 H 3.286620 5.191362 3.841072 4.933560 4.638230 15 H 4.352242 5.237219 3.492789 5.845987 5.753180 16 H 3.565008 4.942036 2.757237 5.493311 5.529677 11 12 13 14 15 11 H 0.000000 12 H 1.770319 0.000000 13 C 5.846455 5.492440 0.000000 14 H 5.753216 5.528422 1.101449 0.000000 15 H 6.763010 6.204325 1.097752 1.769179 0.000000 16 H 6.205797 6.087888 1.098281 1.768269 1.770329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5357672 1.9116230 1.6212790 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 137.9602802119 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000569 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.440814700021E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.73D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.02D-05 Max=3.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.67D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.25D-06 Max=9.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.95D-07 Max=1.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.85D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.42D-09 Max=2.17D-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 0.004391159 -0.001108660 0.002044485 2 6 -0.004391077 -0.001109132 -0.002044796 3 6 0.000065816 -0.003886984 -0.003022003 4 6 -0.000065739 -0.003886876 0.003022154 5 1 0.000523395 -0.000239312 0.000177536 6 1 -0.000523396 -0.000239368 -0.000177567 7 1 0.000304095 -0.000331995 -0.000566357 8 1 -0.000304100 -0.000332010 0.000566392 9 6 -0.008632726 0.004164068 0.001737508 10 1 -0.001105122 0.000332121 -0.000090179 11 1 -0.000398745 0.000466459 0.000476609 12 1 -0.000974832 0.000604504 0.000375543 13 6 0.008632584 0.004164107 -0.001737472 14 1 0.001105555 0.000332294 0.000090516 15 1 0.000398890 0.000466012 -0.000476192 16 1 0.000974243 0.000604774 -0.000376178 ------------------------------------------------------------------- Cartesian Forces: Max 0.008632726 RMS 0.002484161 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 = 0.000000015 at pt 27 Maximum DWI gradient std dev = 0.001292832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.40710 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259880 -0.116462 -0.398842 2 6 0 -1.259864 -0.116496 0.398827 3 6 0 -0.735205 1.041223 -0.055237 4 6 0 0.735197 1.041234 0.055251 5 1 0 0.673624 -0.750331 -1.078512 6 1 0 -0.673588 -0.750366 1.078477 7 1 0 -1.262543 1.826886 -0.571243 8 1 0 1.262519 1.826896 0.571276 9 6 0 -2.512450 -0.771862 -0.044006 10 1 0 -2.328227 -1.843668 -0.218582 11 1 0 -3.317406 -0.699241 0.698930 12 1 0 -2.894368 -0.354126 -0.985140 13 6 0 2.512450 -0.771842 0.044005 14 1 0 2.327703 -1.843305 0.220191 15 1 0 3.316874 -0.700741 -0.699654 16 1 0 2.895328 -0.353051 0.984271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642988 0.000000 3 C 2.332094 1.349724 0.000000 4 C 1.349723 2.332092 1.474547 0.000000 5 H 1.098835 2.514489 2.498310 2.121065 0.000000 6 H 2.514479 1.098833 2.121059 2.498298 2.543143 7 H 3.188877 2.172044 1.077782 2.236226 3.263144 8 H 2.172044 3.188875 2.236225 1.077782 3.116199 9 C 3.845248 1.481410 2.538898 3.720804 3.349885 10 H 3.986258 2.122667 3.299545 4.216896 3.308470 11 H 4.743025 2.159429 3.204020 4.457260 4.369237 12 H 4.202143 2.154863 2.733807 4.025318 3.591136 13 C 1.481407 3.845222 3.720795 2.538898 2.154481 14 H 2.122602 3.985527 4.216369 3.299068 2.370064 15 H 2.159420 4.742840 4.457471 3.204593 2.670723 16 H 2.154917 4.202895 4.025586 2.733729 3.057593 6 7 8 9 10 6 H 0.000000 7 H 3.116194 0.000000 8 H 3.263133 2.771513 0.000000 9 C 2.154494 2.931507 4.624122 0.000000 10 H 2.369705 3.838361 5.195226 1.101446 0.000000 11 H 2.671412 3.495300 5.231957 1.097808 1.769185 12 H 3.057349 2.755173 4.945603 1.098225 1.768294 13 C 3.349840 4.624120 2.931516 5.025670 4.964868 14 H 3.307404 5.194857 3.837741 4.964361 4.676560 15 H 4.368981 5.232250 3.496368 5.866511 5.779695 16 H 3.592200 4.945669 2.754778 5.520582 5.563661 11 12 13 14 15 11 H 0.000000 12 H 1.770356 0.000000 13 C 5.866977 5.519719 0.000000 14 H 5.779735 5.562419 1.101456 0.000000 15 H 6.780097 6.227452 1.097808 1.769188 0.000000 16 H 6.228911 6.115485 1.098218 1.768297 1.770365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6100683 1.8951951 1.6123380 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 137.8688305084 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000596 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.430303820436E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.74D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.43D-04 Max=2.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.98D-05 Max=3.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.57D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=9.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.92D-07 Max=1.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.81D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.37D-09 Max=2.14D-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 0.004220487 -0.001204034 0.002008257 2 6 -0.004220422 -0.001204471 -0.002008534 3 6 0.000087091 -0.003854002 -0.002813647 4 6 -0.000087025 -0.003853892 0.002813762 5 1 0.000506768 -0.000254265 0.000185483 6 1 -0.000506773 -0.000254315 -0.000185508 7 1 0.000290984 -0.000321207 -0.000517947 8 1 -0.000290990 -0.000321217 0.000517974 9 6 -0.008417405 0.004205841 0.001649782 10 1 -0.001097163 0.000339324 -0.000101054 11 1 -0.000383819 0.000469605 0.000460164 12 1 -0.000941827 0.000618921 0.000370639 13 6 0.008417281 0.004205865 -0.001649736 14 1 0.001097598 0.000339498 0.000101346 15 1 0.000384002 0.000469183 -0.000459729 16 1 0.000941213 0.000619165 -0.000371252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008417405 RMS 0.002427828 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 = 0.000000014 at pt 27 Maximum DWI gradient std dev = 0.001339072 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.59357 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266040 -0.118324 -0.395887 2 6 0 -1.266024 -0.118359 0.395872 3 6 0 -0.735061 1.035502 -0.059282 4 6 0 0.735053 1.035514 0.059297 5 1 0 0.682426 -0.755015 -1.075186 6 1 0 -0.682390 -0.755050 1.075150 7 1 0 -1.257585 1.821418 -0.580121 8 1 0 1.257561 1.821428 0.580155 9 6 0 -2.524842 -0.765560 -0.041611 10 1 0 -2.347580 -1.837827 -0.220524 11 1 0 -3.324292 -0.690851 0.707125 12 1 0 -2.910904 -0.342956 -0.978802 13 6 0 2.524841 -0.765540 0.041609 14 1 0 2.347064 -1.837461 0.222139 15 1 0 3.323763 -0.692359 -0.707841 16 1 0 2.911854 -0.341876 0.977922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652965 0.000000 3 C 2.334313 1.349253 0.000000 4 C 1.349252 2.334312 1.474888 0.000000 5 H 1.098830 2.523053 2.499456 2.120334 0.000000 6 H 2.523043 1.098828 2.120328 2.499444 2.546893 7 H 3.188294 2.171490 1.077946 2.235421 3.262934 8 H 2.171490 3.188293 2.235419 1.077946 3.115926 9 C 3.862021 1.481514 2.539184 3.725716 3.369711 10 H 4.005707 2.122800 3.298824 4.223389 3.329243 11 H 4.755583 2.158957 3.204964 4.458509 4.385719 12 H 4.223400 2.155412 2.734951 4.033711 3.618162 13 C 1.481511 3.861995 3.725707 2.539184 2.154492 14 H 2.122735 4.004984 4.222868 3.298346 2.371869 15 H 2.158948 4.755397 4.458720 3.205537 2.667495 16 H 2.155465 4.224145 4.033974 2.734874 3.058804 6 7 8 9 10 6 H 0.000000 7 H 3.115921 0.000000 8 H 3.262924 2.769873 0.000000 9 C 2.154505 2.930595 4.624464 0.000000 10 H 2.371505 3.835032 5.198872 1.101448 0.000000 11 H 2.668185 3.498540 5.226954 1.097865 1.769196 12 H 3.058564 2.752621 4.948838 1.098165 1.768320 13 C 3.369666 4.624462 2.930604 5.050369 4.995898 14 H 3.328188 5.198511 3.834405 4.995398 4.715467 15 H 4.385459 5.227249 3.499607 5.886884 5.806350 16 H 3.619220 4.948894 2.752233 5.547667 5.597837 11 12 13 14 15 11 H 0.000000 12 H 1.770387 0.000000 13 C 5.887347 5.546813 0.000000 14 H 5.806394 5.596609 1.101458 0.000000 15 H 6.796967 6.250326 1.097865 1.769198 0.000000 16 H 6.251770 6.142741 1.098158 1.768324 1.770396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6867290 1.8790641 1.6035379 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 137.7790692938 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000622 0.000000 Rot= 1.000000 0.000000 -0.000094 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) = 0.420020494958E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.74D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.94D-05 Max=3.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.48D-06 Max=4.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=9.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.90D-07 Max=1.57D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.77D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-09 Max=2.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004059732 -0.001291703 0.001969204 2 6 -0.004059684 -0.001292103 -0.001969449 3 6 0.000104105 -0.003818958 -0.002613485 4 6 -0.000104049 -0.003818847 0.002613566 5 1 0.000490839 -0.000268275 0.000193134 6 1 -0.000490846 -0.000268319 -0.000193151 7 1 0.000277901 -0.000310425 -0.000471910 8 1 -0.000277906 -0.000310432 0.000471930 9 6 -0.008203169 0.004240159 0.001565934 10 1 -0.001087968 0.000346272 -0.000110844 11 1 -0.000369549 0.000471488 0.000443724 12 1 -0.000908702 0.000631609 0.000365546 13 6 0.008203061 0.004240170 -0.001565880 14 1 0.001088402 0.000346448 0.000111091 15 1 0.000369769 0.000471090 -0.000443274 16 1 0.000908065 0.000631826 -0.000366136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203169 RMS 0.002373047 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 = 0.000000014 at pt 27 Maximum DWI gradient std dev = 0.001393629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.78004 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272095 -0.120354 -0.392928 2 6 0 -1.272079 -0.120390 0.392912 3 6 0 -0.734890 1.029712 -0.063119 4 6 0 0.734882 1.029724 0.063134 5 1 0 0.691134 -0.760049 -1.071655 6 1 0 -0.691099 -0.760085 1.071619 7 1 0 -1.252743 1.816011 -0.588372 8 1 0 1.252719 1.816020 0.588406 9 6 0 -2.537182 -0.759072 -0.039287 10 1 0 -2.367181 -1.831754 -0.222683 11 1 0 -3.331078 -0.682251 0.715206 12 1 0 -2.927210 -0.331320 -0.972425 13 6 0 2.537181 -0.759052 0.039286 14 1 0 2.366673 -1.831386 0.224302 15 1 0 3.330553 -0.683765 -0.715913 16 1 0 2.928148 -0.330236 0.971534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662775 0.000000 3 C 2.336539 1.348804 0.000000 4 C 1.348803 2.336538 1.475184 0.000000 5 H 1.098816 2.531468 2.500787 2.119658 0.000000 6 H 2.531459 1.098814 2.119652 2.500776 2.550332 7 H 3.187870 2.170930 1.078113 2.234583 3.263174 8 H 2.170930 3.187869 2.234581 1.078113 3.115657 9 C 3.878610 1.481619 2.539404 3.730507 3.389367 10 H 4.025197 2.122964 3.298155 4.229958 3.350014 11 H 4.767903 2.158480 3.205745 4.459606 4.401945 12 H 4.244348 2.155944 2.735967 4.041750 3.645006 13 C 1.481616 3.878583 3.730497 2.539404 2.154548 14 H 2.122900 4.024482 4.229442 3.297676 2.373752 15 H 2.158472 4.767715 4.459817 3.206317 2.664376 16 H 2.155996 4.245086 4.042006 2.735891 3.059999 6 7 8 9 10 6 H 0.000000 7 H 3.115652 0.000000 8 H 3.263165 2.768059 0.000000 9 C 2.154561 2.929561 4.624764 0.000000 10 H 2.373383 3.831695 5.202673 1.101446 0.000000 11 H 2.665067 3.501443 5.221938 1.097922 1.769207 12 H 3.059763 2.749975 4.951674 1.098108 1.768346 13 C 3.389322 4.624763 2.929569 5.074971 5.027135 14 H 3.348970 5.202318 3.831062 5.026641 4.754910 15 H 4.401679 5.222236 3.502510 5.907098 5.833123 16 H 3.646058 4.951721 2.749594 5.574540 5.632160 11 12 13 14 15 11 H 0.000000 12 H 1.770413 0.000000 13 C 5.907557 5.573695 0.000000 14 H 5.833169 5.630946 1.101455 0.000000 15 H 6.813621 6.272927 1.097922 1.769210 0.000000 16 H 6.274356 6.169619 1.098101 1.768350 1.770421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7657612 1.8632293 1.5948760 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 137.6909529722 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000647 0.000000 Rot= 1.000000 0.000000 -0.000093 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) = 0.409958775619E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.90D-05 Max=3.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.38D-06 Max=4.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.19D-06 Max=9.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.87D-07 Max=1.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.73D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.28D-09 Max=2.08D-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 0.003907960 -0.001372007 0.001928378 2 6 -0.003907930 -0.001372368 -0.001928591 3 6 0.000117372 -0.003781848 -0.002421922 4 6 -0.000117325 -0.003781738 0.002421969 5 1 0.000475597 -0.000281309 0.000200467 6 1 -0.000475607 -0.000281345 -0.000200479 7 1 0.000264924 -0.000299704 -0.000428235 8 1 -0.000264930 -0.000299707 0.000428248 9 6 -0.007990064 0.004267252 0.001486068 10 1 -0.001077628 0.000352939 -0.000119567 11 1 -0.000355838 0.000472231 0.000427426 12 1 -0.000875595 0.000642592 0.000360319 13 6 0.007989973 0.004267253 -0.001486005 14 1 0.001078060 0.000353117 0.000119770 15 1 0.000356092 0.000471860 -0.000426962 16 1 0.000874939 0.000642781 -0.000360885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007990064 RMS 0.002319703 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.001455935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 5.96652 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278053 -0.122547 -0.389968 2 6 0 -1.278037 -0.122583 0.389952 3 6 0 -0.734696 1.023855 -0.066749 4 6 0 0.734688 1.023867 0.066764 5 1 0 0.699753 -0.765429 -1.067918 6 1 0 -0.699718 -0.765466 1.067883 7 1 0 -1.248024 1.810669 -0.596007 8 1 0 1.248000 1.810679 0.596042 9 6 0 -2.549462 -0.752404 -0.037033 10 1 0 -2.387010 -1.825450 -0.225047 11 1 0 -3.337765 -0.673455 0.723168 12 1 0 -2.943269 -0.319236 -0.966013 13 6 0 2.549461 -0.752384 0.037032 14 1 0 2.386510 -1.825078 0.226670 15 1 0 3.337244 -0.674977 -0.723866 16 1 0 2.944195 -0.318148 0.965112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.672428 0.000000 3 C 2.338775 1.348375 0.000000 4 C 1.348375 2.338774 1.475438 0.000000 5 H 1.098793 2.539742 2.502303 2.119034 0.000000 6 H 2.539734 1.098791 2.119028 2.502293 2.553461 7 H 3.187607 2.170364 1.078284 2.233713 3.263865 8 H 2.170364 3.187607 2.233711 1.078284 3.115392 9 C 3.895017 1.481726 2.539558 3.735178 3.408855 10 H 4.044720 2.123158 3.297535 4.236598 3.370783 11 H 4.779994 2.158002 3.206368 4.460566 4.417918 12 H 4.264982 2.156458 2.736852 4.049435 3.671659 13 C 1.481723 3.894990 3.735169 2.539558 2.154648 14 H 2.123095 4.044014 4.236088 3.297055 2.375703 15 H 2.157993 4.779806 4.460777 3.206940 2.661374 16 H 2.156509 4.265712 4.049685 2.736778 3.061176 6 7 8 9 10 6 H 0.000000 7 H 3.115387 0.000000 8 H 3.263856 2.766065 0.000000 9 C 2.154661 2.928401 4.625029 0.000000 10 H 2.375329 3.828349 5.206622 1.101438 0.000000 11 H 2.662065 3.504014 5.216926 1.097980 1.769219 12 H 3.060944 2.747226 4.954117 1.098054 1.768371 13 C 3.408810 4.625027 2.928410 5.099462 5.058548 14 H 3.369750 5.206274 3.827710 5.058062 4.794845 15 H 4.417648 5.217228 3.505079 5.927145 5.859991 16 H 3.672704 4.954155 2.746852 5.601173 5.666585 11 12 13 14 15 11 H 0.000000 12 H 1.770433 0.000000 13 C 5.927600 5.600339 0.000000 14 H 5.860040 5.665385 1.101448 0.000000 15 H 6.830055 6.295238 1.097979 1.769222 0.000000 16 H 6.296650 6.196085 1.098048 1.768375 1.770441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.8471758 1.8476900 1.5863501 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 137.6044417079 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000671 0.000000 Rot= 1.000000 0.000000 -0.000092 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) = 0.400113138388E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=1.50D-02 Max=7.76D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.86D-05 Max=3.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.30D-06 Max=4.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.17D-06 Max=8.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.85D-07 Max=1.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.70D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=2.05D-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 0.003764377 -0.001445240 0.001886641 2 6 -0.003764364 -0.001445561 -0.001886823 3 6 0.000127367 -0.003742687 -0.002239226 4 6 -0.000127329 -0.003742579 0.002239241 5 1 0.000461030 -0.000293339 0.000207470 6 1 -0.000461043 -0.000293369 -0.000207475 7 1 0.000252128 -0.000289087 -0.000386895 8 1 -0.000252133 -0.000289087 0.000386901 9 6 -0.007778153 0.004287338 0.001410233 10 1 -0.001066222 0.000359301 -0.000127248 11 1 -0.000342602 0.000471942 0.000411380 12 1 -0.000842629 0.000651899 0.000355004 13 6 0.007778078 0.004287330 -0.001410162 14 1 0.001066651 0.000359479 0.000127410 15 1 0.000342888 0.000471598 -0.000410905 16 1 0.000841957 0.000652061 -0.000355546 ------------------------------------------------------------------- Cartesian Forces: Max 0.007778153 RMS 0.002267681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 18 Maximum DWI gradient std dev = 0.001524921 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 6.15299 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283917 -0.124898 -0.387010 2 6 0 -1.283901 -0.124935 0.386994 3 6 0 -0.734484 1.017934 -0.070175 4 6 0 0.734477 1.017946 0.070190 5 1 0 0.708285 -0.771148 -1.063976 6 1 0 -0.708250 -0.771185 1.063940 7 1 0 -1.243433 1.805397 -0.603040 8 1 0 1.243408 1.805407 0.603074 9 6 0 -2.561676 -0.745563 -0.034847 10 1 0 -2.407048 -1.818911 -0.227603 11 1 0 -3.344352 -0.664479 0.731006 12 1 0 -2.959064 -0.306720 -0.959570 13 6 0 2.561675 -0.745543 0.034846 14 1 0 2.406555 -1.818537 0.229230 15 1 0 3.343836 -0.666008 -0.731695 16 1 0 2.959977 -0.305629 0.958659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.681935 0.000000 3 C 2.341024 1.347966 0.000000 4 C 1.347965 2.341024 1.475652 0.000000 5 H 1.098760 2.547884 2.504004 2.118461 0.000000 6 H 2.547876 1.098758 2.118455 2.503995 2.556286 7 H 3.187508 2.169789 1.078458 2.232810 3.265003 8 H 2.169789 3.187507 2.232809 1.078458 3.115132 9 C 3.911245 1.481836 2.539646 3.739736 3.428178 10 H 4.064273 2.123380 3.296960 4.243303 3.391552 11 H 4.791867 2.157524 3.206839 4.461399 4.433644 12 H 4.285297 2.156954 2.737605 4.056770 3.698113 13 C 1.481833 3.911218 3.739726 2.539646 2.154790 14 H 2.123318 4.063576 4.242799 3.296479 2.377715 15 H 2.157515 4.791678 4.461610 3.207410 2.658495 16 H 2.157004 4.286019 4.057014 2.737532 3.062332 6 7 8 9 10 6 H 0.000000 7 H 3.115127 0.000000 8 H 3.264995 2.763890 0.000000 9 C 2.154804 2.927116 4.625263 0.000000 10 H 2.377337 3.824992 5.210713 1.101427 0.000000 11 H 2.659185 3.506256 5.211933 1.098037 1.769233 12 H 3.062104 2.744365 4.956178 1.098004 1.768395 13 C 3.428134 4.625261 2.927125 5.123826 5.090109 14 H 3.390531 5.210372 3.824348 5.089630 4.835232 15 H 4.433370 5.212238 3.507321 5.947016 5.886931 16 H 3.699151 4.956207 2.743998 5.627544 5.701070 11 12 13 14 15 11 H 0.000000 12 H 1.770448 0.000000 13 C 5.947468 5.626721 0.000000 14 H 5.886983 5.699886 1.101437 0.000000 15 H 6.846266 6.317243 1.098037 1.769236 0.000000 16 H 6.318637 6.222110 1.097998 1.768398 1.770456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9309824 1.8324454 1.5779580 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 137.5194982642 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000695 0.000000 Rot= 1.000000 0.000000 -0.000091 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) = 0.390478500329E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.50D-02 Max=7.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.57D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.83D-05 Max=3.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.22D-06 Max=4.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.16D-06 Max=8.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.83D-07 Max=1.51D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.66D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003628289 -0.001511662 0.001844686 2 6 -0.003628294 -0.001511942 -0.001844838 3 6 0.000134520 -0.003701502 -0.002065550 4 6 -0.000134490 -0.003701398 0.002065535 5 1 0.000447123 -0.000304348 0.000214133 6 1 -0.000447139 -0.000304372 -0.000214132 7 1 0.000239577 -0.000278615 -0.000347852 8 1 -0.000239582 -0.000278612 0.000347851 9 6 -0.007567507 0.004300624 0.001338436 10 1 -0.001053819 0.000365333 -0.000133919 11 1 -0.000329772 0.000470713 0.000395673 12 1 -0.000809911 0.000659562 0.000349639 13 6 0.007567448 0.004300611 -0.001338357 14 1 0.001054245 0.000365512 0.000134039 15 1 0.000330087 0.000470397 -0.000395187 16 1 0.000809224 0.000659698 -0.000350156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567507 RMS 0.002216870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 18 Maximum DWI gradient std dev = 0.001600817 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 6.33946 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289693 -0.127402 -0.384055 2 6 0 -1.289677 -0.127439 0.384039 3 6 0 -0.734258 1.011953 -0.073402 4 6 0 0.734250 1.011965 0.073417 5 1 0 0.716735 -0.777198 -1.059827 6 1 0 -0.716700 -0.777236 1.059791 7 1 0 -1.238972 1.800199 -0.609485 8 1 0 1.238947 1.800209 0.609519 9 6 0 -2.573817 -0.738555 -0.032726 10 1 0 -2.427275 -1.812138 -0.230342 11 1 0 -3.350839 -0.655337 0.738717 12 1 0 -2.974582 -0.293791 -0.953097 13 6 0 2.573816 -0.738535 0.032725 14 1 0 2.426791 -1.811761 0.231971 15 1 0 3.350329 -0.656872 -0.739396 16 1 0 2.975482 -0.292698 0.952176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.691305 0.000000 3 C 2.343291 1.347575 0.000000 4 C 1.347574 2.343290 1.475829 0.000000 5 H 1.098719 2.555900 2.505888 2.117936 0.000000 6 H 2.555893 1.098716 2.117930 2.505879 2.558811 7 H 3.187572 2.169205 1.078635 2.231876 3.266585 8 H 2.169205 3.187572 2.231875 1.078635 3.114876 9 C 3.927296 1.481949 2.539667 3.744182 3.447341 10 H 4.083848 2.123630 3.296427 4.250067 3.412323 11 H 4.803527 2.157049 3.207162 4.462115 4.449131 12 H 4.305291 2.157431 2.738226 4.063762 3.724364 13 C 1.481945 3.927269 3.744172 2.539668 2.154975 14 H 2.123569 4.083160 4.249569 3.295946 2.379780 15 H 2.157041 4.803338 4.462328 3.207733 2.655743 16 H 2.157480 4.306005 4.064000 2.738154 3.063468 6 7 8 9 10 6 H 0.000000 7 H 3.114871 0.000000 8 H 3.266577 2.761531 0.000000 9 C 2.154988 2.925703 4.625470 0.000000 10 H 2.379398 3.821623 5.214941 1.101412 0.000000 11 H 2.656432 3.508175 5.206970 1.098095 1.769247 12 H 3.063244 2.741388 4.957866 1.097957 1.768417 13 C 3.447298 4.625469 2.925712 5.148050 5.121791 14 H 3.411314 5.214606 3.820974 5.121320 4.876032 15 H 4.448852 5.207279 3.509238 5.966704 5.913923 16 H 3.725395 4.957885 2.741027 5.653631 5.735576 11 12 13 14 15 11 H 0.000000 12 H 1.770458 0.000000 13 C 5.967151 5.652819 0.000000 14 H 5.913976 5.734409 1.101421 0.000000 15 H 6.862249 6.338926 1.098095 1.769250 0.000000 16 H 6.340301 6.247666 1.097951 1.768421 1.770466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0171897 1.8174942 1.5696976 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 137.4360868786 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000717 0.000000 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.381050231244E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0018 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=7.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.79D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.14D-06 Max=4.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.81D-07 Max=1.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.63D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=2.00D-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 0.003499116 -0.001571515 0.001803067 2 6 -0.003499138 -0.001571755 -0.001803189 3 6 0.000139238 -0.003658341 -0.001900941 4 6 -0.000139213 -0.003658239 0.001900895 5 1 0.000433854 -0.000314321 0.000220448 6 1 -0.000433871 -0.000314338 -0.000220441 7 1 0.000227326 -0.000268315 -0.000311051 8 1 -0.000227331 -0.000268309 0.000311044 9 6 -0.007358196 0.004307318 0.001270654 10 1 -0.001040480 0.000371013 -0.000139619 11 1 -0.000317288 0.000468618 0.000380369 12 1 -0.000777531 0.000665626 0.000344257 13 6 0.007358149 0.004307299 -0.001270568 14 1 0.001040901 0.000371193 0.000139699 15 1 0.000317631 0.000468330 -0.000379875 16 1 0.000776832 0.000665735 -0.000344749 ------------------------------------------------------------------- Cartesian Forces: Max 0.007358196 RMS 0.002167161 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= -0.0000051861 Current lowest Hessian eigenvalue = 0.0000041589 Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 18 Maximum DWI gradient std dev = 0.001682668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 6.52594 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295385 -0.130054 -0.381105 2 6 0 -1.295369 -0.130092 0.381088 3 6 0 -0.734020 1.005914 -0.076433 4 6 0 0.734012 1.005927 0.076448 5 1 0 0.725108 -0.783572 -1.055471 6 1 0 -0.725073 -0.783610 1.055436 7 1 0 -1.234645 1.795079 -0.615357 8 1 0 1.234620 1.795089 0.615391 9 6 0 -2.585879 -0.731387 -0.030668 10 1 0 -2.447674 -1.805131 -0.233250 11 1 0 -3.357224 -0.646042 0.746301 12 1 0 -2.989811 -0.280468 -0.946596 13 6 0 2.585878 -0.731368 0.030667 14 1 0 2.447198 -1.804750 0.234881 15 1 0 3.356720 -0.647582 -0.746970 16 1 0 2.990698 -0.279373 0.945665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700545 0.000000 3 C 2.345577 1.347200 0.000000 4 C 1.347200 2.345577 1.475970 0.000000 5 H 1.098668 2.563799 2.507953 2.117457 0.000000 6 H 2.563793 1.098666 2.117452 2.507945 2.561045 7 H 3.187799 2.168611 1.078817 2.230911 3.268604 8 H 2.168611 3.187799 2.230910 1.078817 3.114623 9 C 3.943173 1.482064 2.539624 3.748520 3.466349 10 H 4.103442 2.123905 3.295933 4.256887 3.433100 11 H 4.814982 2.156578 3.207343 4.462725 4.464384 12 H 4.324963 2.157891 2.738715 4.070416 3.750411 13 C 1.482061 3.943146 3.748511 2.539625 2.155200 14 H 2.123845 4.102763 4.256394 3.295453 2.381891 15 H 2.156570 4.814794 4.462938 3.207913 2.653121 16 H 2.157939 4.325668 4.070647 2.738643 3.064582 6 7 8 9 10 6 H 0.000000 7 H 3.114619 0.000000 8 H 3.268597 2.758987 0.000000 9 C 2.155213 2.924163 4.625655 0.000000 10 H 2.381505 3.818240 5.219297 1.101392 0.000000 11 H 2.653809 3.509776 5.202046 1.098152 1.769262 12 H 3.064363 2.738289 4.959189 1.097914 1.768437 13 C 3.466306 4.625653 2.924172 5.172120 5.153568 14 H 3.432105 5.218969 3.817588 5.153104 4.917206 15 H 4.464102 5.202359 3.510838 5.986200 5.940944 16 H 3.751434 4.959199 2.737934 5.679414 5.770067 11 12 13 14 15 11 H 0.000000 12 H 1.770463 0.000000 13 C 5.986641 5.678614 0.000000 14 H 5.940999 5.768915 1.101402 0.000000 15 H 6.878001 6.360273 1.098152 1.769265 0.000000 16 H 6.361627 6.272730 1.097908 1.768441 1.770471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1058056 1.8028352 1.5615668 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 137.3541727955 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000739 0.000000 Rot= 1.000000 0.000000 -0.000088 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) = 0.371824157695E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0018 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=7.79D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.76D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.06D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.12D-06 Max=8.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.80D-07 Max=1.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.60D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=1.97D-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 0.003376310 -0.001625007 0.001762207 2 6 -0.003376348 -0.001625206 -0.001762302 3 6 0.000141858 -0.003613244 -0.001745367 4 6 -0.000141839 -0.003613146 0.001745294 5 1 0.000421206 -0.000323257 0.000226408 6 1 -0.000421225 -0.000323269 -0.000226396 7 1 0.000215424 -0.000258221 -0.000276439 8 1 -0.000215429 -0.000258212 0.000276425 9 6 -0.007150299 0.004307613 0.001206810 10 1 -0.001026261 0.000376324 -0.000144383 11 1 -0.000305100 0.000465726 0.000365514 12 1 -0.000745567 0.000670127 0.000338884 13 6 0.007150268 0.004307590 -0.001206715 14 1 0.001026677 0.000376503 0.000144425 15 1 0.000305468 0.000465467 -0.000365015 16 1 0.000744858 0.000670211 -0.000339350 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150299 RMS 0.002118446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 13 Maximum DWI gradient std dev = 0.001770058 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 6.71241 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300997 -0.132849 -0.378157 2 6 0 -1.300981 -0.132887 0.378141 3 6 0 -0.733773 0.999821 -0.079275 4 6 0 0.733765 0.999834 0.079289 5 1 0 0.733408 -0.790261 -1.050909 6 1 0 -0.733374 -0.790299 1.050874 7 1 0 -1.230452 1.790039 -0.620674 8 1 0 1.230427 1.790049 0.620708 9 6 0 -2.597854 -0.724066 -0.028669 10 1 0 -2.468227 -1.797888 -0.236315 11 1 0 -3.363505 -0.636606 0.753758 12 1 0 -3.004741 -0.266770 -0.940069 13 6 0 2.597853 -0.724046 0.028668 14 1 0 2.467759 -1.797504 0.237947 15 1 0 3.363008 -0.638152 -0.754417 16 1 0 3.005614 -0.265672 0.939128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709664 0.000000 3 C 2.347884 1.346842 0.000000 4 C 1.346841 2.347884 1.476079 0.000000 5 H 1.098609 2.571588 2.510197 2.117024 0.000000 6 H 2.571583 1.098607 2.117018 2.510189 2.562994 7 H 3.188188 2.168006 1.079003 2.229914 3.271054 8 H 2.168006 3.188189 2.229914 1.079003 3.114375 9 C 3.958879 1.482183 2.539517 3.752755 3.485206 10 H 4.123048 2.124205 3.295478 4.263755 3.453888 11 H 4.826239 2.156113 3.207387 4.463234 4.479411 12 H 4.344313 2.158332 2.739072 4.076739 3.776253 13 C 1.482179 3.958852 3.752746 2.539518 2.155464 14 H 2.124146 4.122379 4.263269 3.294998 2.384043 15 H 2.156105 4.826051 4.463450 3.207956 2.650630 16 H 2.158379 4.345009 4.076963 2.739001 3.065674 6 7 8 9 10 6 H 0.000000 7 H 3.114370 0.000000 8 H 3.271048 2.756257 0.000000 9 C 2.155477 2.922495 4.625819 0.000000 10 H 2.383654 3.814844 5.223775 1.101369 0.000000 11 H 2.651317 3.511066 5.197169 1.098209 1.769278 12 H 3.065459 2.735064 4.960159 1.097873 1.768456 13 C 3.485164 4.625817 2.922506 5.196023 5.185414 14 H 3.452907 5.223453 3.814189 5.184958 4.958718 15 H 4.479126 5.197487 3.512126 6.005494 5.967974 16 H 3.777268 4.960160 2.734716 5.704876 5.804506 11 12 13 14 15 11 H 0.000000 12 H 1.770463 0.000000 13 C 6.005929 5.704087 0.000000 14 H 5.968030 5.803372 1.101379 0.000000 15 H 6.893516 6.381270 1.098208 1.769281 0.000000 16 H 6.382603 6.297281 1.097868 1.768460 1.770471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1968369 1.7884665 1.5535638 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 137.2737215376 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000760 0.000000 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) = 0.362796561848E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=2.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.73D-05 Max=3.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.99D-06 Max=3.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.11D-06 Max=8.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.78D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.57D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-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 0.003259419 -0.001672345 0.001722425 2 6 -0.003259472 -0.001672504 -0.001722492 3 6 0.000142724 -0.003566277 -0.001598718 4 6 -0.000142710 -0.003566184 0.001598616 5 1 0.000409140 -0.000331151 0.000232006 6 1 -0.000409161 -0.000331157 -0.000231988 7 1 0.000203909 -0.000248348 -0.000243944 8 1 -0.000203913 -0.000248338 0.000243925 9 6 -0.006943896 0.004301705 0.001146811 10 1 -0.001011208 0.000381243 -0.000148258 11 1 -0.000293171 0.000462093 0.000351144 12 1 -0.000714087 0.000673120 0.000333535 13 6 0.006943877 0.004301681 -0.001146710 14 1 0.001011618 0.000381421 0.000148264 15 1 0.000293562 0.000461863 -0.000350641 16 1 0.000713371 0.000673178 -0.000333975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943896 RMS 0.002070625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 13 Maximum DWI gradient std dev = 0.001862162 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 6.89889 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306534 -0.135782 -0.375213 2 6 0 -1.306518 -0.135820 0.375196 3 6 0 -0.733519 0.993678 -0.081932 4 6 0 0.733512 0.993691 0.081947 5 1 0 0.741642 -0.797255 -1.046140 6 1 0 -0.741608 -0.797293 1.046105 7 1 0 -1.226394 1.785080 -0.625452 8 1 0 1.226369 1.785090 0.625486 9 6 0 -2.609738 -0.716597 -0.026726 10 1 0 -2.488917 -1.790410 -0.239526 11 1 0 -3.369679 -0.627042 0.761090 12 1 0 -3.019364 -0.252715 -0.933514 13 6 0 2.609737 -0.716578 0.026725 14 1 0 2.488457 -1.790023 0.241159 15 1 0 3.369190 -0.628593 -0.761738 16 1 0 3.020222 -0.251616 0.932565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718668 0.000000 3 C 2.350215 1.346499 0.000000 4 C 1.346498 2.350215 1.476156 0.000000 5 H 1.098542 2.579274 2.512616 2.116633 0.000000 6 H 2.579269 1.098540 2.116627 2.512609 2.564668 7 H 3.188738 2.167388 1.079193 2.228888 3.273927 8 H 2.167388 3.188739 2.228887 1.079192 3.114129 9 C 3.974415 1.482304 2.539347 3.756889 3.503920 10 H 4.142663 2.124528 3.295057 4.270669 3.474693 11 H 4.837302 2.155655 3.207298 4.463652 4.494220 12 H 4.363343 2.158756 2.739301 4.082739 3.801890 13 C 1.482301 3.974389 3.756879 2.539348 2.155767 14 H 2.124470 4.142003 4.270189 3.294578 2.386230 15 H 2.155647 4.837116 4.463868 3.207867 2.648271 16 H 2.158802 4.364029 4.082957 2.739231 3.066745 6 7 8 9 10 6 H 0.000000 7 H 3.114125 0.000000 8 H 3.273921 2.753342 0.000000 9 C 2.155780 2.920702 4.625964 0.000000 10 H 2.385837 3.811434 5.228365 1.101343 0.000000 11 H 2.648958 3.512051 5.192344 1.098265 1.769294 12 H 3.066534 2.731712 4.960784 1.097836 1.768474 13 C 3.503879 4.625962 2.920713 5.219749 5.217306 14 H 3.473726 5.228049 3.810776 5.216857 5.000531 15 H 4.493932 5.192666 3.513110 6.024580 5.994993 16 H 3.802897 4.960775 2.731370 5.730000 5.838861 11 12 13 14 15 11 H 0.000000 12 H 1.770459 0.000000 13 C 6.025009 5.729224 0.000000 14 H 5.995049 5.837745 1.101352 0.000000 15 H 6.908789 6.401906 1.098264 1.769297 0.000000 16 H 6.403217 6.321301 1.097831 1.768477 1.770467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2902901 1.7743859 1.5456864 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 137.1946986565 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000780 0.000000 Rot= 1.000000 0.000000 -0.000086 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) = 0.353964174112E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.24D-04 Max=2.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.71D-05 Max=3.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.92D-06 Max=3.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=8.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.77D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.55D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=1.91D-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 0.003148000 -0.001713722 0.001683941 2 6 -0.003148066 -0.001713841 -0.001683982 3 6 0.000142097 -0.003517491 -0.001460819 4 6 -0.000142088 -0.003517403 0.001460691 5 1 0.000397656 -0.000338011 0.000237240 6 1 -0.000397679 -0.000338010 -0.000237217 7 1 0.000192812 -0.000238718 -0.000213499 8 1 -0.000192815 -0.000238705 0.000213474 9 6 -0.006739047 0.004289786 0.001090539 10 1 -0.000995370 0.000385753 -0.000151290 11 1 -0.000281468 0.000457768 0.000337278 12 1 -0.000683142 0.000674652 0.000328231 13 6 0.006739040 0.004289760 -0.001090432 14 1 0.000995773 0.000385930 0.000151262 15 1 0.000281879 0.000457566 -0.000336772 16 1 0.000682421 0.000674686 -0.000328645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739047 RMS 0.002023593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 13 Maximum DWI gradient std dev = 0.001959319 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 7.08536 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312000 -0.138847 -0.372269 2 6 0 -1.311984 -0.138885 0.372253 3 6 0 -0.733262 0.987486 -0.084412 4 6 0 0.733254 0.987499 0.084427 5 1 0 0.749814 -0.804545 -1.041166 6 1 0 -0.749782 -0.804583 1.041131 7 1 0 -1.222470 1.780204 -0.629709 8 1 0 1.222445 1.780215 0.629742 9 6 0 -2.621526 -0.708988 -0.024836 10 1 0 -2.509728 -1.782698 -0.242871 11 1 0 -3.375746 -0.617361 0.768299 12 1 0 -3.033672 -0.238322 -0.926933 13 6 0 2.621525 -0.708968 0.024836 14 1 0 2.509276 -1.782307 0.244504 15 1 0 3.375264 -0.618917 -0.768936 16 1 0 3.034516 -0.237222 0.925975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727563 0.000000 3 C 2.352569 1.346170 0.000000 4 C 1.346169 2.352570 1.476204 0.000000 5 H 1.098467 2.586864 2.515207 2.116283 0.000000 6 H 2.586861 1.098464 2.116278 2.515201 2.566077 7 H 3.189446 2.166759 1.079386 2.227830 3.277213 8 H 2.166759 3.189447 2.227830 1.079386 3.113887 9 C 3.989786 1.482429 2.539116 3.760925 3.522498 10 H 4.162282 2.124874 3.294671 4.277622 3.495522 11 H 4.848178 2.155204 3.207081 4.463982 4.508819 12 H 4.382056 2.159162 2.739404 4.088425 3.827326 13 C 1.482426 3.989760 3.760916 2.539117 2.156106 14 H 2.124816 4.161632 4.277148 3.294192 2.388445 15 H 2.155197 4.847993 4.464201 3.207649 2.646045 16 H 2.159208 4.382732 4.088636 2.739334 3.067794 6 7 8 9 10 6 H 0.000000 7 H 3.113883 0.000000 8 H 3.277209 2.750241 0.000000 9 C 2.156120 2.918785 4.626090 0.000000 10 H 2.388050 3.808010 5.233060 1.101313 0.000000 11 H 2.646729 3.512740 5.187574 1.098320 1.769311 12 H 3.067586 2.728231 4.961075 1.097802 1.768489 13 C 3.522457 4.626089 2.918796 5.243286 5.249220 14 H 3.494570 5.232749 3.807349 5.248779 5.042612 15 H 4.508527 5.187902 3.513796 6.043450 6.021982 16 H 3.828324 4.961057 2.727894 5.754773 5.873102 11 12 13 14 15 11 H 0.000000 12 H 1.770451 0.000000 13 C 6.043871 5.754009 0.000000 14 H 6.022038 5.872004 1.101322 0.000000 15 H 6.923816 6.422171 1.098319 1.769314 0.000000 16 H 6.423458 6.344775 1.097797 1.768493 1.770458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3861712 1.7605907 1.5379326 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 137.1170694900 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000800 0.000000 Rot= 1.000000 0.000000 -0.000084 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) = 0.345324160537E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.82D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.68D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.86D-06 Max=3.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=8.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.75D-07 Max=1.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.52D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.00D-09 Max=1.88D-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 0.003041658 -0.001749317 0.001646896 2 6 -0.003041736 -0.001749399 -0.001646913 3 6 0.000140240 -0.003466953 -0.001331453 4 6 -0.000140236 -0.003466869 0.001331301 5 1 0.000386716 -0.000343843 0.000242103 6 1 -0.000386740 -0.000343837 -0.000242074 7 1 0.000182156 -0.000229343 -0.000185029 8 1 -0.000182158 -0.000229328 0.000184999 9 6 -0.006535831 0.004272042 0.001037845 10 1 -0.000978787 0.000389836 -0.000153527 11 1 -0.000269965 0.000452796 0.000323928 12 1 -0.000652782 0.000674777 0.000322977 13 6 0.006535832 0.004272016 -0.001037731 14 1 0.000979182 0.000390012 0.000153467 15 1 0.000270394 0.000452622 -0.000323421 16 1 0.000652056 0.000674788 -0.000323366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535832 RMS 0.001977257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.002060751 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 7.27184 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317398 -0.142039 -0.369325 2 6 0 -1.317383 -0.142078 0.369309 3 6 0 -0.733003 0.981248 -0.086721 4 6 0 0.732995 0.981261 0.086735 5 1 0 0.757932 -0.812120 -1.035986 6 1 0 -0.757900 -0.812158 1.035952 7 1 0 -1.218678 1.775412 -0.633463 8 1 0 1.218653 1.775423 0.633495 9 6 0 -2.633212 -0.701244 -0.022996 10 1 0 -2.530644 -1.774750 -0.246339 11 1 0 -3.381700 -0.607575 0.775389 12 1 0 -3.047662 -0.223610 -0.920324 13 6 0 2.633211 -0.701225 0.022995 14 1 0 2.530200 -1.774357 0.247970 15 1 0 3.381228 -0.609134 -0.776014 16 1 0 3.048490 -0.222509 0.919357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736357 0.000000 3 C 2.354949 1.345854 0.000000 4 C 1.345854 2.354950 1.476224 0.000000 5 H 1.098383 2.594367 2.517967 2.115972 0.000000 6 H 2.594364 1.098381 2.115967 2.517962 2.567230 7 H 3.190309 2.166116 1.079585 2.226744 3.280904 8 H 2.166117 3.190310 2.226743 1.079585 3.113648 9 C 4.004994 1.482558 2.538826 3.764866 3.540946 10 H 4.181901 2.125240 3.294316 4.284609 3.516380 11 H 4.858870 2.154761 3.206741 4.464232 4.523215 12 H 4.400454 2.159552 2.739383 4.093806 3.852566 13 C 1.482555 4.004968 3.764857 2.538827 2.156481 14 H 2.125183 4.181262 4.284141 3.293839 2.390685 15 H 2.154754 4.858688 4.464452 3.207309 2.643949 16 H 2.159597 4.401121 4.094009 2.739314 3.068821 6 7 8 9 10 6 H 0.000000 7 H 3.113644 0.000000 8 H 3.280900 2.746956 0.000000 9 C 2.156494 2.916745 4.626200 0.000000 10 H 2.390288 3.804572 5.237849 1.101280 0.000000 11 H 2.644631 3.513140 5.182862 1.098375 1.769329 12 H 3.068617 2.724620 4.961041 1.097771 1.768503 13 C 3.540907 4.626199 2.916757 5.266624 5.281136 14 H 3.515444 5.237544 3.803908 5.280702 5.084927 15 H 4.522921 5.183195 3.514194 6.062096 6.048920 16 H 3.853554 4.961014 2.724289 5.779183 5.907201 11 12 13 14 15 11 H 0.000000 12 H 1.770439 0.000000 13 C 6.062510 5.778433 0.000000 14 H 6.048976 5.906121 1.101289 0.000000 15 H 6.938591 6.442055 1.098374 1.769332 0.000000 16 H 6.443318 6.367691 1.097766 1.768506 1.770446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4844860 1.7470779 1.5303003 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 137.0407990362 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000818 0.000000 Rot= 1.000000 0.000000 -0.000083 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) = 0.336874106453E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0016 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=7.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.20D-04 Max=2.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.66D-05 Max=2.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.80D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=8.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.50D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.97D-09 Max=1.85D-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 0.002940034 -0.001779313 0.001611363 2 6 -0.002940126 -0.001779358 -0.001611356 3 6 0.000137376 -0.003414720 -0.001210359 4 6 -0.000137374 -0.003414643 0.001210182 5 1 0.000376290 -0.000348660 0.000246586 6 1 -0.000376315 -0.000348649 -0.000246553 7 1 0.000171956 -0.000220236 -0.000158458 8 1 -0.000171959 -0.000220219 0.000158423 9 6 -0.006334305 0.004248658 0.000988567 10 1 -0.000961497 0.000393479 -0.000155019 11 1 -0.000258643 0.000447213 0.000311094 12 1 -0.000623041 0.000673553 0.000317782 13 6 0.006334317 0.004248633 -0.000988448 14 1 0.000961884 0.000393653 0.000154927 15 1 0.000259088 0.000447068 -0.000310587 16 1 0.000622314 0.000673541 -0.000318145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006334317 RMS 0.001931524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.002166394 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 7.45831 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322734 -0.145354 -0.366379 2 6 0 -1.322719 -0.145392 0.366363 3 6 0 -0.732743 0.974967 -0.088865 4 6 0 0.732735 0.974981 0.088879 5 1 0 0.766001 -0.819969 -1.030600 6 1 0 -0.765970 -0.820007 1.030567 7 1 0 -1.215016 1.770703 -0.636731 8 1 0 1.214991 1.770715 0.636763 9 6 0 -2.644793 -0.693372 -0.021201 10 1 0 -2.551649 -1.766569 -0.249918 11 1 0 -3.387541 -0.597694 0.782363 12 1 0 -3.061327 -0.208595 -0.913687 13 6 0 2.644792 -0.693353 0.021201 14 1 0 2.551214 -1.766172 0.251548 15 1 0 3.387077 -0.599257 -0.782977 16 1 0 3.062140 -0.207495 0.912712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745055 0.000000 3 C 2.357354 1.345552 0.000000 4 C 1.345551 2.357355 1.476218 0.000000 5 H 1.098292 2.601790 2.520892 2.115700 0.000000 6 H 2.601788 1.098290 2.115695 2.520888 2.568141 7 H 3.191322 2.165461 1.079787 2.225628 3.284988 8 H 2.165461 3.191325 2.225627 1.079787 3.113412 9 C 4.020042 1.482690 2.538478 3.768715 3.559274 10 H 4.201517 2.125626 3.293992 4.291627 3.537276 11 H 4.869385 2.154327 3.206283 4.464404 4.537417 12 H 4.418545 2.159926 2.739244 4.098890 3.877614 13 C 1.482686 4.020017 3.768707 2.538479 2.156889 14 H 2.125570 4.200888 4.291165 3.293515 2.392945 15 H 2.154320 4.869204 4.464627 3.206850 2.641982 16 H 2.159970 4.419201 4.099086 2.739174 3.069827 6 7 8 9 10 6 H 0.000000 7 H 3.113407 0.000000 8 H 3.284985 2.743487 0.000000 9 C 2.156903 2.914585 4.626291 0.000000 10 H 2.392545 3.801119 5.242724 1.101244 0.000000 11 H 2.642662 3.513260 5.178210 1.098428 1.769347 12 H 3.069628 2.720881 4.960691 1.097743 1.768514 13 C 3.559236 4.626291 2.914597 5.289755 5.313031 14 H 3.536355 5.242424 3.800454 5.312606 5.127444 15 H 4.537122 5.178548 3.514312 6.080511 6.075792 16 H 3.878593 4.960656 2.720555 5.803219 5.941132 11 12 13 14 15 11 H 0.000000 12 H 1.770423 0.000000 13 C 6.080917 5.802483 0.000000 14 H 6.075847 5.940071 1.101253 0.000000 15 H 6.953110 6.461550 1.098428 1.769350 0.000000 16 H 6.462788 6.390038 1.097738 1.768518 1.770430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5852398 1.7338442 1.5227875 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 136.9658519332 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000836 0.000000 Rot= 1.000000 0.000000 -0.000082 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) = 0.328611996386E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0016 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=7.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=2.03D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.64D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.74D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.06D-06 Max=8.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.73D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.48D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.93D-09 Max=1.82D-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 0.002842789 -0.001803881 0.001577358 2 6 -0.002842891 -0.001803890 -0.001577328 3 6 0.000133697 -0.003360852 -0.001097247 4 6 -0.000133698 -0.003360778 0.001097048 5 1 0.000366349 -0.000352478 0.000250681 6 1 -0.000366376 -0.000352462 -0.000250644 7 1 0.000162225 -0.000211409 -0.000133705 8 1 -0.000162227 -0.000211390 0.000133664 9 6 -0.006134526 0.004219817 0.000942534 10 1 -0.000943538 0.000396666 -0.000155815 11 1 -0.000247490 0.000441055 0.000298769 12 1 -0.000593948 0.000671035 0.000312645 13 6 0.006134547 0.004219792 -0.000942408 14 1 0.000943917 0.000396838 0.000155695 15 1 0.000247948 0.000440937 -0.000298264 16 1 0.000593222 0.000671002 -0.000312983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134547 RMS 0.001886309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.002276217 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 7.64479 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328010 -0.148786 -0.363428 2 6 0 -1.327995 -0.148824 0.363411 3 6 0 -0.732484 0.968646 -0.090851 4 6 0 0.732477 0.968659 0.090864 5 1 0 0.774029 -0.828083 -1.025010 6 1 0 -0.773998 -0.828120 1.024978 7 1 0 -1.211481 1.766078 -0.639532 8 1 0 1.211455 1.766090 0.639563 9 6 0 -2.656264 -0.685378 -0.019449 10 1 0 -2.572731 -1.758154 -0.253597 11 1 0 -3.393264 -0.587728 0.789227 12 1 0 -3.074667 -0.193297 -0.907019 13 6 0 2.656263 -0.685358 0.019449 14 1 0 2.572304 -1.757753 0.255225 15 1 0 3.392810 -0.589294 -0.789828 16 1 0 3.075463 -0.192197 0.906036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.753663 0.000000 3 C 2.359786 1.345261 0.000000 4 C 1.345260 2.359787 1.476188 0.000000 5 H 1.098194 2.609140 2.523979 2.115463 0.000000 6 H 2.609139 1.098192 2.115458 2.523975 2.568821 7 H 3.192484 2.164792 1.079994 2.224483 3.289455 8 H 2.164792 3.192486 2.224483 1.079994 3.113178 9 C 4.034934 1.482825 2.538074 3.772476 3.577489 10 H 4.221127 2.126031 3.293696 4.298670 3.558218 11 H 4.879725 2.153901 3.205711 4.464503 4.551434 12 H 4.436332 2.160285 2.738989 4.103688 3.902478 13 C 1.482822 4.034910 3.772467 2.538076 2.157330 14 H 2.125976 4.220509 4.298215 3.293221 2.395221 15 H 2.153895 4.879547 4.464729 3.206277 2.640141 16 H 2.160327 4.436978 4.103877 2.738919 3.070813 6 7 8 9 10 6 H 0.000000 7 H 3.113174 0.000000 8 H 3.289452 2.739836 0.000000 9 C 2.157343 2.912308 4.626364 0.000000 10 H 2.394819 3.797652 5.247676 1.101205 0.000000 11 H 2.640818 3.513109 5.173616 1.098481 1.769365 12 H 3.070617 2.717013 4.960036 1.097718 1.768524 13 C 3.577452 4.626364 2.912320 5.312670 5.344888 14 H 3.557313 5.247381 3.796986 5.344470 5.170134 15 H 4.551137 5.173960 3.514158 6.098690 6.102578 16 H 3.903447 4.959991 2.716693 5.826873 5.974870 11 12 13 14 15 11 H 0.000000 12 H 1.770404 0.000000 13 C 6.099088 5.826151 0.000000 14 H 6.102632 5.973828 1.101214 0.000000 15 H 6.967368 6.480649 1.098481 1.769369 0.000000 16 H 6.481861 6.411807 1.097713 1.768528 1.770410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6884381 1.7208859 1.5153920 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 136.8921927747 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000854 0.000000 Rot= 1.000000 0.000000 -0.000081 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) = 0.320536191680E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0015 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=7.86D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.61D-05 Max=2.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.68D-06 Max=3.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=8.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.71D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.45D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.90D-09 Max=1.80D-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 0.002749605 -0.001823199 0.001544844 2 6 -0.002749716 -0.001823174 -0.001544792 3 6 0.000129379 -0.003305407 -0.000991798 4 6 -0.000129383 -0.003305338 0.000991577 5 1 0.000356863 -0.000355314 0.000254383 6 1 -0.000356889 -0.000355294 -0.000254341 7 1 0.000152963 -0.000202858 -0.000110697 8 1 -0.000152964 -0.000202838 0.000110652 9 6 -0.005936547 0.004185694 0.000899556 10 1 -0.000924945 0.000399387 -0.000155967 11 1 -0.000236492 0.000434350 0.000286940 12 1 -0.000565528 0.000667279 0.000307569 13 6 0.005936574 0.004185673 -0.000899426 14 1 0.000925315 0.000399556 0.000155819 15 1 0.000236962 0.000434259 -0.000286438 16 1 0.000564803 0.000667225 -0.000307882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936574 RMS 0.001841530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.002390236 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 7.83127 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333232 -0.152330 -0.360469 2 6 0 -1.333217 -0.152368 0.360452 3 6 0 -0.732228 0.962285 -0.092686 4 6 0 0.732220 0.962299 0.092699 5 1 0 0.782021 -0.836449 -1.019216 6 1 0 -0.781991 -0.836485 1.019185 7 1 0 -1.208068 1.761536 -0.641884 8 1 0 1.208043 1.761549 0.641913 9 6 0 -2.667622 -0.677266 -0.017736 10 1 0 -2.593875 -1.749507 -0.257368 11 1 0 -3.398867 -0.577688 0.795984 12 1 0 -3.087678 -0.177731 -0.900319 13 6 0 2.667622 -0.677246 0.017736 14 1 0 2.593456 -1.749102 0.258993 15 1 0 3.398423 -0.579256 -0.796574 16 1 0 3.088458 -0.176632 0.899329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.762188 0.000000 3 C 2.362245 1.344982 0.000000 4 C 1.344981 2.362246 1.476135 0.000000 5 H 1.098089 2.616426 2.527222 2.115261 0.000000 6 H 2.616426 1.098087 2.115257 2.527219 2.569283 7 H 3.193789 2.164109 1.080205 2.223311 3.294293 8 H 2.164110 3.193791 2.223310 1.080205 3.112946 9 C 4.049674 1.482964 2.537617 3.776149 3.595601 10 H 4.240728 2.126455 3.293427 4.305734 3.579212 11 H 4.889895 2.153484 3.205030 4.464533 4.565275 12 H 4.453822 2.160629 2.738622 4.108208 3.927164 13 C 1.482961 4.049650 3.776140 2.537619 2.157801 14 H 2.126400 4.240120 4.305285 3.292955 2.397509 15 H 2.153478 4.889721 4.464761 3.205595 2.638423 16 H 2.160671 4.454457 4.108390 2.738553 3.071778 6 7 8 9 10 6 H 0.000000 7 H 3.112942 0.000000 8 H 3.294291 2.736006 0.000000 9 C 2.157814 2.909916 4.626417 0.000000 10 H 2.397106 3.794171 5.252694 1.101164 0.000000 11 H 2.639097 3.512696 5.169080 1.098533 1.769384 12 H 3.071587 2.713020 4.959083 1.097695 1.768533 13 C 3.595565 4.626417 2.909929 5.335362 5.376688 14 H 3.578324 5.252404 3.793503 5.376277 5.212967 15 H 4.564977 5.169430 3.513741 6.116625 6.129263 16 H 3.928123 4.959029 2.712705 5.850137 6.008393 11 12 13 14 15 11 H 0.000000 12 H 1.770381 0.000000 13 C 6.117015 5.849429 0.000000 14 H 6.129315 6.007370 1.101172 0.000000 15 H 6.981361 6.499346 1.098533 1.769387 0.000000 16 H 6.500532 6.432992 1.097690 1.768536 1.770387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7940862 1.7081989 1.5081117 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 136.8197858533 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000870 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312645406375E-01 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.0015 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=7.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.96D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.59D-05 Max=2.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.63D-06 Max=3.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=8.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.43D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.87D-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 0.002660177 -0.001837434 0.001513747 2 6 -0.002660296 -0.001837379 -0.001513676 3 6 0.000124566 -0.003248436 -0.000893680 4 6 -0.000124572 -0.003248370 0.000893438 5 1 0.000347797 -0.000357189 0.000257681 6 1 -0.000347825 -0.000357163 -0.000257635 7 1 0.000144168 -0.000194590 -0.000089355 8 1 -0.000144168 -0.000194569 0.000089306 9 6 -0.005740409 0.004146462 0.000859443 10 1 -0.000905752 0.000401628 -0.000155525 11 1 -0.000225647 0.000427126 0.000275590 12 1 -0.000537794 0.000662345 0.000302551 13 6 0.005740442 0.004146443 -0.000859308 14 1 0.000906113 0.000401793 0.000155352 15 1 0.000226126 0.000427061 -0.000275092 16 1 0.000537074 0.000662272 -0.000302839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740442 RMS 0.001797111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.002508531 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.01774 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338403 -0.155981 -0.357500 2 6 0 -1.338388 -0.156019 0.357483 3 6 0 -0.731975 0.955888 -0.094377 4 6 0 0.731967 0.955902 0.094390 5 1 0 0.789985 -0.845057 -1.013219 6 1 0 -0.789956 -0.845093 1.013189 7 1 0 -1.204775 1.757076 -0.643802 8 1 0 1.204750 1.757089 0.643830 9 6 0 -2.678865 -0.669043 -0.016059 10 1 0 -2.615068 -1.740626 -0.261219 11 1 0 -3.404347 -0.567583 0.802641 12 1 0 -3.100360 -0.161913 -0.893584 13 6 0 2.678864 -0.669023 0.016059 14 1 0 2.614657 -1.740219 0.262841 15 1 0 3.403914 -0.569153 -0.803218 16 1 0 3.101123 -0.160816 0.892587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.770634 0.000000 3 C 2.364730 1.344713 0.000000 4 C 1.344713 2.364732 1.476061 0.000000 5 H 1.097978 2.623656 2.530620 2.115092 0.000000 6 H 2.623656 1.097975 2.115088 2.530617 2.569541 7 H 3.195232 2.163413 1.080421 2.222111 3.299490 8 H 2.163414 3.195235 2.222110 1.080421 3.112716 9 C 4.064265 1.483106 2.537108 3.779738 3.613617 10 H 4.260317 2.126895 3.293185 4.312814 3.600269 11 H 4.899900 2.153076 3.204244 4.464495 4.578948 12 H 4.471022 2.160960 2.738149 4.112461 3.951681 13 C 1.483103 4.064242 3.779729 2.537110 2.158301 14 H 2.126842 4.259720 4.312371 3.292714 2.399806 15 H 2.153070 4.899728 4.464726 3.204808 2.636825 16 H 2.161000 4.471646 4.112635 2.738079 3.072725 6 7 8 9 10 6 H 0.000000 7 H 3.112712 0.000000 8 H 3.299489 2.731997 0.000000 9 C 2.158314 2.907413 4.626449 0.000000 10 H 2.399402 3.790675 5.257769 1.101120 0.000000 11 H 2.637496 3.512030 5.164600 1.098585 1.769404 12 H 3.072537 2.708902 4.957841 1.097675 1.768539 13 C 3.613583 4.626449 2.907427 5.357825 5.408413 14 H 3.599398 5.257484 3.790007 5.408010 5.255917 15 H 4.578648 5.164956 3.513072 6.134313 6.155831 16 H 3.952629 4.957778 2.708592 5.873005 6.041681 11 12 13 14 15 11 H 0.000000 12 H 1.770355 0.000000 13 C 6.134693 5.872311 0.000000 14 H 6.155881 6.040678 1.101128 0.000000 15 H 6.995084 6.517637 1.098584 1.769407 0.000000 16 H 6.518795 6.453588 1.097670 1.768543 1.770361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9021893 1.6957789 1.5009444 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 136.7485955369 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000886 0.000000 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) = 0.304938682245E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0015 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=7.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.12D-04 Max=1.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.58D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.58D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=8.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.41D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.84D-09 Max=1.76D-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 0.002574213 -0.001846751 0.001483962 2 6 -0.002574340 -0.001846665 -0.001483870 3 6 0.000119382 -0.003189986 -0.000802554 4 6 -0.000119388 -0.003189926 0.000802292 5 1 0.000339123 -0.000358128 0.000260569 6 1 -0.000339151 -0.000358098 -0.000260518 7 1 0.000135837 -0.000186608 -0.000069599 8 1 -0.000135838 -0.000186585 0.000069546 9 6 -0.005546157 0.004102293 0.000821998 10 1 -0.000885988 0.000403381 -0.000154536 11 1 -0.000214952 0.000419406 0.000264697 12 1 -0.000510759 0.000656287 0.000297584 13 6 0.005546197 0.004102274 -0.000821856 14 1 0.000886341 0.000403542 0.000154339 15 1 0.000215438 0.000419369 -0.000264204 16 1 0.000510043 0.000656195 -0.000297849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546197 RMS 0.001752982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.002631430 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.20422 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343527 -0.159735 -0.354518 2 6 0 -1.343512 -0.159773 0.354501 3 6 0 -0.731725 0.949456 -0.095931 4 6 0 0.731718 0.949470 0.095942 5 1 0 0.797928 -0.853896 -1.007019 6 1 0 -0.797899 -0.853931 1.006990 7 1 0 -1.201596 1.752695 -0.645306 8 1 0 1.201571 1.752709 0.645332 9 6 0 -2.689988 -0.660714 -0.014414 10 1 0 -2.636298 -1.731515 -0.265142 11 1 0 -3.409701 -0.557423 0.809202 12 1 0 -3.112712 -0.145860 -0.886813 13 6 0 2.689987 -0.660694 0.014414 14 1 0 2.635895 -1.731103 0.266760 15 1 0 3.409279 -0.558995 -0.809767 16 1 0 3.113458 -0.144764 0.885809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.779008 0.000000 3 C 2.367243 1.344455 0.000000 4 C 1.344455 2.367245 1.475968 0.000000 5 H 1.097860 2.630839 2.534167 2.114955 0.000000 6 H 2.630839 1.097857 2.114951 2.534165 2.569610 7 H 3.196810 2.162704 1.080641 2.220883 3.305035 8 H 2.162704 3.196814 2.220883 1.080641 3.112488 9 C 4.078711 1.483252 2.536549 3.783244 3.631548 10 H 4.279893 2.127352 3.292967 4.319906 3.621395 11 H 4.909742 2.152676 3.203358 4.464394 4.592461 12 H 4.487939 2.161278 2.737574 4.116454 3.976037 13 C 1.483249 4.078689 3.783236 2.536552 2.158828 14 H 2.127299 4.279306 4.319469 3.292498 2.402109 15 H 2.152671 4.909574 4.464628 3.203921 2.635342 16 H 2.161317 4.488552 4.116621 2.737504 3.073653 6 7 8 9 10 6 H 0.000000 7 H 3.112483 0.000000 8 H 3.305034 2.727812 0.000000 9 C 2.158842 2.904802 4.626457 0.000000 10 H 2.401704 3.787164 5.262890 1.101073 0.000000 11 H 2.636009 3.511120 5.160174 1.098635 1.769423 12 H 3.073469 2.704663 4.956316 1.097657 1.768543 13 C 3.631515 4.626457 2.904816 5.380052 5.440048 14 H 3.620541 5.262609 3.786496 5.439653 5.298956 15 H 4.592161 5.160535 3.512158 6.151746 6.182266 16 H 3.976974 4.956245 2.704357 5.895472 6.074715 11 12 13 14 15 11 H 0.000000 12 H 1.770325 0.000000 13 C 6.152117 5.894793 0.000000 14 H 6.182314 6.073732 1.101081 0.000000 15 H 7.008534 6.535517 1.098634 1.769427 0.000000 16 H 6.536648 6.473592 1.097652 1.768547 1.770331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0127528 1.6836214 1.4938880 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 136.6785864119 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000901 0.000000 Rot= 1.000000 0.000000 -0.000078 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) = 0.297415363487E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.49D-02 Max=7.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.53D-06 Max=3.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=8.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.39D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.81D-09 Max=1.74D-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 0.002491444 -0.001851321 0.001455359 2 6 -0.002491575 -0.001851206 -0.001455249 3 6 0.000113934 -0.003130101 -0.000718063 4 6 -0.000113942 -0.003130044 0.000717783 5 1 0.000330805 -0.000358149 0.000263035 6 1 -0.000330833 -0.000358116 -0.000262981 7 1 0.000127958 -0.000178909 -0.000051359 8 1 -0.000127958 -0.000178885 0.000051301 9 6 -0.005353821 0.004053342 0.000787020 10 1 -0.000865688 0.000404634 -0.000153052 11 1 -0.000204407 0.000411215 0.000254240 12 1 -0.000484428 0.000649165 0.000292663 13 6 0.005353863 0.004053329 -0.000786875 14 1 0.000866030 0.000404791 0.000152833 15 1 0.000204899 0.000411203 -0.000253753 16 1 0.000483719 0.000649053 -0.000292904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005353863 RMS 0.001709076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.002758995 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.39070 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348607 -0.163586 -0.351519 2 6 0 -1.348593 -0.163624 0.351504 3 6 0 -0.731481 0.942990 -0.097353 4 6 0 0.731473 0.943004 0.097364 5 1 0 0.805857 -0.862956 -1.000617 6 1 0 -0.805828 -0.862990 1.000589 7 1 0 -1.198528 1.748393 -0.646410 8 1 0 1.198502 1.748407 0.646435 9 6 0 -2.700989 -0.652283 -0.012797 10 1 0 -2.657552 -1.722172 -0.269130 11 1 0 -3.414926 -0.547217 0.815673 12 1 0 -3.124735 -0.129586 -0.880001 13 6 0 2.700989 -0.652264 0.012798 14 1 0 2.657159 -1.721757 0.270743 15 1 0 3.414515 -0.548789 -0.816225 16 1 0 3.125464 -0.128493 0.878991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.787315 0.000000 3 C 2.369784 1.344207 0.000000 4 C 1.344206 2.369786 1.475855 0.000000 5 H 1.097736 2.637982 2.537859 2.114848 0.000000 6 H 2.637983 1.097733 2.114844 2.537858 2.569505 7 H 3.198518 2.161980 1.080866 2.219629 3.310915 8 H 2.161981 3.198521 2.219629 1.080865 3.112260 9 C 4.093017 1.483401 2.535943 3.786671 3.649402 10 H 4.299452 2.127824 3.292772 4.327005 3.642599 11 H 4.919426 2.152285 3.202376 4.464230 4.605823 12 H 4.504580 2.161584 2.736900 4.120198 4.000241 13 C 1.483399 4.092994 3.786663 2.535946 2.159381 14 H 2.127772 4.298877 4.326574 3.292305 2.404416 15 H 2.152280 4.919262 4.464467 3.202937 2.633970 16 H 2.161622 4.505182 4.120358 2.736830 3.074564 6 7 8 9 10 6 H 0.000000 7 H 3.112256 0.000000 8 H 3.310915 2.723454 0.000000 9 C 2.159395 2.902086 4.626439 0.000000 10 H 2.404010 3.783637 5.268049 1.101024 0.000000 11 H 2.634634 3.509976 5.155798 1.098684 1.769443 12 H 3.074383 2.700304 4.954518 1.097641 1.768546 13 C 3.649371 4.626439 2.902100 5.402039 5.471577 14 H 3.641763 5.267772 3.782970 5.471190 5.342061 15 H 4.605522 5.156166 3.511011 6.168922 6.208554 16 H 4.001166 4.954438 2.700003 5.917534 6.107477 11 12 13 14 15 11 H 0.000000 12 H 1.770293 0.000000 13 C 6.169283 5.916870 0.000000 14 H 6.208599 6.106514 1.101032 0.000000 15 H 7.021706 6.552984 1.098684 1.769447 0.000000 16 H 6.554086 6.493000 1.097637 1.768550 1.770299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1257817 1.6717219 1.4869404 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 136.6097233717 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000916 0.000000 Rot= 1.000000 0.000000 -0.000077 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) = 0.290075071673E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.49D-02 Max=7.91D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.54D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.48D-06 Max=3.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=7.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.79D-09 Max=1.72D-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 0.002411600 -0.001851301 0.001427788 2 6 -0.002411736 -0.001851161 -0.001427660 3 6 0.000108313 -0.003068818 -0.000639862 4 6 -0.000108322 -0.003068765 0.000639563 5 1 0.000322811 -0.000357284 0.000265073 6 1 -0.000322839 -0.000357247 -0.000265015 7 1 0.000120521 -0.000171490 -0.000034557 8 1 -0.000120520 -0.000171465 0.000034495 9 6 -0.005163435 0.003999772 0.000754313 10 1 -0.000844877 0.000405379 -0.000151118 11 1 -0.000194016 0.000402572 0.000244191 12 1 -0.000458806 0.000641029 0.000287780 13 6 0.005163480 0.003999760 -0.000754163 14 1 0.000845209 0.000405533 0.000150879 15 1 0.000194511 0.000402584 -0.000243711 16 1 0.000458105 0.000640901 -0.000287997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163480 RMS 0.001665334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.002891726 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.57718 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353647 -0.167530 -0.348503 2 6 0 -1.353634 -0.167567 0.348487 3 6 0 -0.731241 0.936491 -0.098650 4 6 0 0.731234 0.936505 0.098661 5 1 0 0.813777 -0.872224 -0.994014 6 1 0 -0.813750 -0.872257 0.993988 7 1 0 -1.195564 1.744166 -0.647132 8 1 0 1.195539 1.744181 0.647155 9 6 0 -2.711867 -0.643756 -0.011207 10 1 0 -2.678821 -1.712599 -0.273173 11 1 0 -3.420019 -0.536975 0.822060 12 1 0 -3.136430 -0.113104 -0.873147 13 6 0 2.711867 -0.643737 0.011208 14 1 0 2.678435 -1.712180 0.274781 15 1 0 3.419620 -0.538547 -0.822599 16 1 0 3.137141 -0.112014 0.872131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.795562 0.000000 3 C 2.372351 1.343968 0.000000 4 C 1.343967 2.372354 1.475725 0.000000 5 H 1.097606 2.645094 2.541695 2.114770 0.000000 6 H 2.645096 1.097604 2.114767 2.541694 2.569240 7 H 3.200350 2.161242 1.081095 2.218349 3.317119 8 H 2.161243 3.200354 2.218348 1.081094 3.112034 9 C 4.107185 1.483555 2.535292 3.790019 3.667189 10 H 4.318995 2.128310 3.292598 4.334107 3.663889 11 H 4.928955 2.151902 3.201302 4.464006 4.619042 12 H 4.520952 2.161879 2.736134 4.123701 4.024302 13 C 1.483552 4.107163 3.790011 2.535295 2.159959 14 H 2.128260 4.318431 4.333683 3.292134 2.406723 15 H 2.151898 4.928795 4.464246 3.201862 2.632706 16 H 2.161916 4.521543 4.123853 2.736063 3.075457 6 7 8 9 10 6 H 0.000000 7 H 3.112029 0.000000 8 H 3.317120 2.718924 0.000000 9 C 2.159972 2.899267 4.626392 0.000000 10 H 2.406317 3.780095 5.273234 1.100974 0.000000 11 H 2.633365 3.508608 5.151469 1.098733 1.769464 12 H 3.075281 2.695830 4.952452 1.097628 1.768547 13 C 3.667159 4.626392 2.899281 5.423781 5.502986 14 H 3.663071 5.272962 3.779428 5.502607 5.385207 15 H 4.618742 5.151843 3.509638 6.185836 6.234681 16 H 4.025216 4.952363 2.695533 5.939187 6.139952 11 12 13 14 15 11 H 0.000000 12 H 1.770259 0.000000 13 C 6.186187 5.938538 0.000000 14 H 6.234723 6.139010 1.100982 0.000000 15 H 7.034598 6.570034 1.098732 1.769467 0.000000 16 H 6.571108 6.511812 1.097623 1.768551 1.770264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2412808 1.6600755 1.4800995 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 136.5419718564 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000929 0.000000 Rot= 1.000000 0.000000 -0.000076 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) = 0.282917681321E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.49D-02 Max=7.93D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.52D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.43D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=7.90D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.66D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.35D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.76D-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 0.002334429 -0.001846855 0.001401085 2 6 -0.002334569 -0.001846690 -0.001400940 3 6 0.000102591 -0.003006168 -0.000567598 4 6 -0.000102600 -0.003006117 0.000567284 5 1 0.000315108 -0.000355556 0.000266673 6 1 -0.000315135 -0.000355517 -0.000266613 7 1 0.000113508 -0.000164348 -0.000019123 8 1 -0.000113507 -0.000164323 0.000019058 9 6 -0.004975026 0.003941729 0.000723679 10 1 -0.000823584 0.000405610 -0.000148780 11 1 -0.000183785 0.000393497 0.000234523 12 1 -0.000433891 0.000631935 0.000282927 13 6 0.004975072 0.003941720 -0.000723526 14 1 0.000823907 0.000405759 0.000148522 15 1 0.000184281 0.000393534 -0.000234051 16 1 0.000433199 0.000631791 -0.000283121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975072 RMS 0.001621700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003030113 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.76366 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358652 -0.171562 -0.345465 2 6 0 -1.358639 -0.171599 0.345449 3 6 0 -0.731008 0.929962 -0.099829 4 6 0 0.731000 0.929976 0.099839 5 1 0 0.821698 -0.881692 -0.987211 6 1 0 -0.821671 -0.881724 0.987186 7 1 0 -1.192700 1.740013 -0.647486 8 1 0 1.192675 1.740029 0.647507 9 6 0 -2.722619 -0.635137 -0.009639 10 1 0 -2.700093 -1.702796 -0.277266 11 1 0 -3.424979 -0.526704 0.828367 12 1 0 -3.147797 -0.096428 -0.866248 13 6 0 2.722620 -0.635118 0.009640 14 1 0 2.699715 -1.702374 0.278868 15 1 0 3.424592 -0.528276 -0.828893 16 1 0 3.148491 -0.095341 0.865226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803753 0.000000 3 C 2.374946 1.343738 0.000000 4 C 1.343737 2.374949 1.475579 0.000000 5 H 1.097470 2.652184 2.545669 2.114720 0.000000 6 H 2.652187 1.097468 2.114717 2.545668 2.568833 7 H 3.202302 2.160490 1.081328 2.217042 3.323635 8 H 2.160491 3.202306 2.217042 1.081328 3.111807 9 C 4.121220 1.483711 2.534598 3.793290 3.684918 10 H 4.338518 2.128811 3.292445 4.341209 3.685274 11 H 4.938332 2.151527 3.200141 4.463724 4.632127 12 H 4.537064 2.162163 2.735278 4.126972 4.048229 13 C 1.483708 4.121200 3.793283 2.534601 2.160559 14 H 2.128761 4.337965 4.340791 3.291984 2.409030 15 H 2.151524 4.938177 4.463967 3.200700 2.631544 16 H 2.162199 4.537643 4.127117 2.735207 3.076335 6 7 8 9 10 6 H 0.000000 7 H 3.111803 0.000000 8 H 3.323636 2.714225 0.000000 9 C 2.160572 2.896350 4.626314 0.000000 10 H 2.408624 3.776537 5.278436 1.100921 0.000000 11 H 2.632199 3.507024 5.147185 1.098781 1.769484 12 H 3.076162 2.691242 4.950124 1.097616 1.768546 13 C 3.684889 4.626315 2.896364 5.445273 5.534263 14 H 3.684473 5.278168 3.775871 5.533891 5.428371 15 H 4.631826 5.147565 3.508050 6.202483 6.260635 16 H 4.049131 4.950027 2.690949 5.960429 6.172126 11 12 13 14 15 11 H 0.000000 12 H 1.770222 0.000000 13 C 6.202824 5.959795 0.000000 14 H 6.260673 6.171204 1.100929 0.000000 15 H 7.047207 6.586667 1.098780 1.769488 0.000000 16 H 6.587711 6.530027 1.097612 1.768550 1.770227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3592546 1.6486774 1.4733633 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 136.4752979725 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000943 0.000000 Rot= 1.000000 0.000000 -0.000075 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) = 0.275943296429E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.94D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.51D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.39D-06 Max=3.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=7.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.65D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.33D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.73D-09 Max=1.70D-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 0.002259687 -0.001838142 0.001375078 2 6 -0.002259830 -0.001837957 -0.001374917 3 6 0.000096832 -0.002942176 -0.000500929 4 6 -0.000096841 -0.002942129 0.000500599 5 1 0.000307663 -0.000352993 0.000267827 6 1 -0.000307690 -0.000352951 -0.000267762 7 1 0.000106903 -0.000157477 -0.000004989 8 1 -0.000106902 -0.000157451 0.000004921 9 6 -0.004788618 0.003879358 0.000694927 10 1 -0.000801837 0.000405319 -0.000146082 11 1 -0.000173720 0.000384007 0.000225210 12 1 -0.000409681 0.000621934 0.000278094 13 6 0.004788668 0.003879354 -0.000694770 14 1 0.000802150 0.000405464 0.000145806 15 1 0.000174215 0.000384066 -0.000224747 16 1 0.000409000 0.000621774 -0.000278265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788668 RMS 0.001578123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003174635 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 8.95013 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363624 -0.175679 -0.342403 2 6 0 -1.363611 -0.175715 0.342388 3 6 0 -0.730780 0.923402 -0.100895 4 6 0 0.730772 0.923417 0.100904 5 1 0 0.829624 -0.891347 -0.980208 6 1 0 -0.829598 -0.891378 0.980186 7 1 0 -1.189931 1.735932 -0.647487 8 1 0 1.189906 1.735948 0.647506 9 6 0 -2.733244 -0.626430 -0.008091 10 1 0 -2.721357 -1.692763 -0.281402 11 1 0 -3.429801 -0.516415 0.834600 12 1 0 -3.158840 -0.079571 -0.859298 13 6 0 2.733245 -0.626411 0.008093 14 1 0 2.720988 -1.692338 0.282998 15 1 0 3.429427 -0.517985 -0.835113 16 1 0 3.159516 -0.078488 0.858272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811894 0.000000 3 C 2.377569 1.343516 0.000000 4 C 1.343515 2.377572 1.475418 0.000000 5 H 1.097330 2.659261 2.549778 2.114697 0.000000 6 H 2.659265 1.097328 2.114693 2.549778 2.568300 7 H 3.204368 2.159725 1.081566 2.215710 3.330451 8 H 2.159726 3.204373 2.215710 1.081566 3.111581 9 C 4.135127 1.483871 2.533862 3.796487 3.702597 10 H 4.358020 2.129325 3.292310 4.348305 3.706760 11 H 4.947561 2.151160 3.198897 4.463384 4.645084 12 H 4.552922 2.162438 2.734338 4.130019 4.072032 13 C 1.483869 4.135107 3.796481 2.533865 2.161180 14 H 2.129276 4.357479 4.347893 3.291852 2.411334 15 H 2.151157 4.947410 4.463630 3.199454 2.630480 16 H 2.162474 4.553490 4.130156 2.734266 3.077197 6 7 8 9 10 6 H 0.000000 7 H 3.111577 0.000000 8 H 3.330453 2.709360 0.000000 9 C 2.161193 2.893336 4.626202 0.000000 10 H 2.410928 3.772961 5.283646 1.100866 0.000000 11 H 2.631131 3.505234 5.142941 1.098828 1.769505 12 H 3.077028 2.686543 4.947541 1.097607 1.768544 13 C 3.702570 4.626203 2.893351 5.466513 5.565393 14 H 3.705978 5.283381 3.772296 5.565028 5.471533 15 H 4.644785 5.143327 3.506256 6.218862 6.286402 16 H 4.072921 4.947435 2.686254 5.981258 6.203984 11 12 13 14 15 11 H 0.000000 12 H 1.770182 0.000000 13 C 6.219192 5.980640 0.000000 14 H 6.286435 6.203082 1.100874 0.000000 15 H 7.059529 6.602882 1.098827 1.769509 0.000000 16 H 6.603896 6.547646 1.097603 1.768547 1.770187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4797069 1.6375225 1.4667297 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 136.4096686065 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000956 0.000000 Rot= 1.000000 0.000000 -0.000074 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) = 0.269152228203E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.50D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=3.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=7.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.65D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.31D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.71D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002187143 -0.001825314 0.001349585 2 6 -0.002187286 -0.001825109 -0.001349409 3 6 0.000091084 -0.002876866 -0.000439518 4 6 -0.000091094 -0.002876821 0.000439174 5 1 0.000300443 -0.000349624 0.000268527 6 1 -0.000300468 -0.000349580 -0.000268459 7 1 0.000100688 -0.000150870 0.000007911 8 1 -0.000100686 -0.000150842 -0.000007983 9 6 -0.004604242 0.003812797 0.000667868 10 1 -0.000779662 0.000404500 -0.000143065 11 1 -0.000163830 0.000374119 0.000216221 12 1 -0.000386170 0.000611074 0.000273270 13 6 0.004604291 0.003812795 -0.000667708 14 1 0.000779964 0.000404639 0.000142773 15 1 0.000164323 0.000374201 -0.000215768 16 1 0.000385502 0.000610899 -0.000273419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604291 RMS 0.001534558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 16 Maximum DWI gradient std dev = 0.003325976 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 9.13661 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368567 -0.179875 -0.339314 2 6 0 -1.368555 -0.179911 0.339300 3 6 0 -0.730559 0.916813 -0.101855 4 6 0 0.730551 0.916828 0.101863 5 1 0 0.837564 -0.901181 -0.973007 6 1 0 -0.837539 -0.901210 0.972987 7 1 0 -1.187252 1.731918 -0.647149 8 1 0 1.187227 1.731935 0.647167 9 6 0 -2.743740 -0.617640 -0.006561 10 1 0 -2.742605 -1.682502 -0.285576 11 1 0 -3.434485 -0.506116 0.840764 12 1 0 -3.169559 -0.062542 -0.852296 13 6 0 2.743741 -0.617620 0.006562 14 1 0 2.742244 -1.682073 0.287164 15 1 0 3.434123 -0.507685 -0.841264 16 1 0 3.170217 -0.061464 0.851265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819992 0.000000 3 C 2.380219 1.343302 0.000000 4 C 1.343302 2.380222 1.475243 0.000000 5 H 1.097185 2.666334 2.554020 2.114699 0.000000 6 H 2.666338 1.097183 2.114696 2.554021 2.567657 7 H 3.206545 2.158945 1.081809 2.214353 3.337555 8 H 2.158946 3.206549 2.214353 1.081809 3.111355 9 C 4.148908 1.484035 2.533087 3.799611 3.720235 10 H 4.377501 2.129851 3.292192 4.355392 3.728355 11 H 4.956645 2.150801 3.197574 4.462989 4.657923 12 H 4.568534 2.162705 2.733317 4.132849 4.095719 13 C 1.484033 4.148888 3.799605 2.533090 2.161822 14 H 2.129803 4.376971 4.354986 3.291737 2.413634 15 H 2.150799 4.956499 4.463238 3.198129 2.629509 16 H 2.162739 4.569090 4.132978 2.733245 3.078045 6 7 8 9 10 6 H 0.000000 7 H 3.111351 0.000000 8 H 3.337557 2.704331 0.000000 9 C 2.161835 2.890230 4.626053 0.000000 10 H 2.413229 3.769366 5.288854 1.100810 0.000000 11 H 2.630155 3.503247 5.138733 1.098875 1.769527 12 H 3.077879 2.681737 4.944706 1.097599 1.768539 13 C 3.720210 4.626054 2.890245 5.487496 5.596365 14 H 3.727592 5.288593 3.768704 5.596008 5.514671 15 H 4.657624 5.139126 3.504264 6.234967 6.311969 16 H 4.096595 4.944593 2.681452 6.001673 6.235514 11 12 13 14 15 11 H 0.000000 12 H 1.770141 0.000000 13 C 6.235287 6.001071 0.000000 14 H 6.311999 6.234634 1.100817 0.000000 15 H 7.071563 6.618677 1.098874 1.769530 0.000000 16 H 6.619661 6.564669 1.097595 1.768543 1.770146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6026411 1.6266061 1.4601969 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 136.3450516108 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000968 0.000000 Rot= 1.000000 0.000000 -0.000074 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) = 0.262544974156E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.97D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.48D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.31D-06 Max=3.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=7.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-07 Max=1.31D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.29D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.68D-09 Max=1.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002116570 -0.001808527 0.001324432 2 6 -0.002116713 -0.001808306 -0.001324241 3 6 0.000085390 -0.002810250 -0.000383038 4 6 -0.000085399 -0.002810204 0.000382680 5 1 0.000293415 -0.000345478 0.000268765 6 1 -0.000293440 -0.000345431 -0.000268694 7 1 0.000094840 -0.000144518 0.000019642 8 1 -0.000094839 -0.000144489 -0.000019717 9 6 -0.004421916 0.003742176 0.000642323 10 1 -0.000757084 0.000403148 -0.000139771 11 1 -0.000154125 0.000363852 0.000207530 12 1 -0.000363354 0.000599401 0.000268445 13 6 0.004421964 0.003742178 -0.000642161 14 1 0.000757376 0.000403282 0.000139464 15 1 0.000154615 0.000363954 -0.000207086 16 1 0.000362700 0.000599213 -0.000268573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421964 RMS 0.001490962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 16 Maximum DWI gradient std dev = 0.003484894 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 9.32309 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373485 -0.184146 -0.336196 2 6 0 -1.373472 -0.184182 0.336182 3 6 0 -0.730343 0.910196 -0.102712 4 6 0 0.730336 0.910211 0.102720 5 1 0 0.845523 -0.911182 -0.965609 6 1 0 -0.845499 -0.911210 0.965590 7 1 0 -1.184658 1.727970 -0.646486 8 1 0 1.184633 1.727988 0.646502 9 6 0 -2.754105 -0.608769 -0.005045 10 1 0 -2.763826 -1.672012 -0.289782 11 1 0 -3.439028 -0.495816 0.846864 12 1 0 -3.179956 -0.045354 -0.845238 13 6 0 2.754106 -0.608750 0.005046 14 1 0 2.763473 -1.671579 0.291364 15 1 0 3.438679 -0.497382 -0.847351 16 1 0 3.180596 -0.044280 0.844202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828050 0.000000 3 C 2.382896 1.343096 0.000000 4 C 1.343096 2.382899 1.475054 0.000000 5 H 1.097035 2.673412 2.558391 2.114726 0.000000 6 H 2.673417 1.097033 2.114723 2.558392 2.566921 7 H 3.208826 2.158150 1.082056 2.212971 3.344936 8 H 2.158151 3.208831 2.212971 1.082056 3.111127 9 C 4.162567 1.484203 2.532273 3.802662 3.737842 10 H 4.396958 2.130388 3.292089 4.362465 3.750068 11 H 4.965587 2.150449 3.196176 4.462539 4.670650 12 H 4.583908 2.162963 2.732219 4.135469 4.119300 13 C 1.484200 4.162549 3.802657 2.532277 2.162482 14 H 2.130341 4.396439 4.362065 3.291637 2.415930 15 H 2.150447 4.965445 4.462792 3.196729 2.628626 16 H 2.162997 4.584452 4.135592 2.732147 3.078880 6 7 8 9 10 6 H 0.000000 7 H 3.111123 0.000000 8 H 3.344939 2.699141 0.000000 9 C 2.162495 2.887033 4.625863 0.000000 10 H 2.415525 3.765751 5.294050 1.100752 0.000000 11 H 2.629267 3.501071 5.134559 1.098921 1.769548 12 H 3.078717 2.676825 4.941626 1.097593 1.768534 13 C 3.737818 4.625864 2.887049 5.508221 5.627169 14 H 3.749323 5.293792 3.765091 5.626819 5.557767 15 H 4.670352 5.134957 3.502084 6.250797 6.337327 16 H 4.120163 4.941505 2.676544 6.021673 6.266705 11 12 13 14 15 11 H 0.000000 12 H 1.770097 0.000000 13 C 6.251106 6.021087 0.000000 14 H 6.337352 6.265846 1.100759 0.000000 15 H 7.083306 6.634053 1.098919 1.769551 0.000000 16 H 6.635007 6.581097 1.097589 1.768537 1.770102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7280593 1.6159231 1.4537628 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 136.2814158415 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000979 0.000000 Rot= 1.000000 0.000000 -0.000073 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) = 0.256122198506E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0012 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=7.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.27D-06 Max=3.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=7.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.28D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.66D-09 Max=1.66D-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 0.002047754 -0.001787931 0.001299433 2 6 -0.002047897 -0.001787695 -0.001299229 3 6 0.000079776 -0.002742338 -0.000331178 4 6 -0.000079785 -0.002742294 0.000330807 5 1 0.000286547 -0.000340580 0.000268533 6 1 -0.000286571 -0.000340532 -0.000268459 7 1 0.000089343 -0.000138412 0.000030262 8 1 -0.000089340 -0.000138383 -0.000030340 9 6 -0.004241667 0.003667619 0.000618112 10 1 -0.000734127 0.000401257 -0.000136233 11 1 -0.000144615 0.000353219 0.000199109 12 1 -0.000341226 0.000586961 0.000263612 13 6 0.004241713 0.003667621 -0.000617948 14 1 0.000734409 0.000401385 0.000135914 15 1 0.000145100 0.000353342 -0.000198677 16 1 0.000340585 0.000586760 -0.000263718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241713 RMS 0.001447298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 16 Maximum DWI gradient std dev = 0.003652358 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 9.50957 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378380 -0.188489 -0.333048 2 6 0 -1.378368 -0.188524 0.333034 3 6 0 -0.730135 0.903551 -0.103473 4 6 0 0.730127 0.903566 0.103480 5 1 0 0.853508 -0.921341 -0.958015 6 1 0 -0.853485 -0.921368 0.957998 7 1 0 -1.182144 1.724083 -0.645510 8 1 0 1.182120 1.724102 0.645524 9 6 0 -2.764339 -0.599823 -0.003541 10 1 0 -2.785012 -1.661293 -0.294018 11 1 0 -3.443429 -0.485524 0.852905 12 1 0 -3.190035 -0.028015 -0.838118 13 6 0 2.764340 -0.599803 0.003543 14 1 0 2.784667 -1.660857 0.295591 15 1 0 3.443092 -0.487088 -0.853378 16 1 0 3.190656 -0.026947 0.837079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836075 0.000000 3 C 2.385600 1.342898 0.000000 4 C 1.342897 2.385604 1.474854 0.000000 5 H 1.096880 2.680503 2.562889 2.114776 0.000000 6 H 2.680509 1.096878 2.114773 2.562891 2.566112 7 H 3.211207 2.157341 1.082308 2.211564 3.352583 8 H 2.157343 3.211213 2.211565 1.082308 3.110899 9 C 4.176109 1.484374 2.531424 3.805643 3.755425 10 H 4.416391 2.130937 3.291999 4.369521 3.771903 11 H 4.974389 2.150105 3.194707 4.462037 4.683272 12 H 4.599050 2.163215 2.731049 4.137888 4.142782 13 C 1.484371 4.176092 3.805638 2.531428 2.163159 14 H 2.130891 4.415883 4.369127 3.291551 2.418220 15 H 2.150103 4.974253 4.462293 3.195258 2.627826 16 H 2.163247 4.599581 4.138003 2.730976 3.079702 6 7 8 9 10 6 H 0.000000 7 H 3.110895 0.000000 8 H 3.352587 2.693792 0.000000 9 C 2.163172 2.883749 4.625630 0.000000 10 H 2.417816 3.762115 5.299225 1.100693 0.000000 11 H 2.628462 3.498717 5.130414 1.098966 1.769570 12 H 3.079542 2.671810 4.938304 1.097589 1.768526 13 C 3.755402 4.625631 2.883765 5.528683 5.657792 14 H 3.771177 5.298970 3.761457 5.657450 5.600801 15 H 4.682975 5.130819 3.499724 6.266350 6.362463 16 H 4.143632 4.938174 2.671533 6.041258 6.297546 11 12 13 14 15 11 H 0.000000 12 H 1.770052 0.000000 13 C 6.266647 6.040688 0.000000 14 H 6.362482 6.296708 1.100700 0.000000 15 H 7.094757 6.649011 1.098965 1.769573 0.000000 16 H 6.649934 6.596931 1.097585 1.768530 1.770056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8559624 1.6054687 1.4474258 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 136.2187312836 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000991 0.000000 Rot= 1.000000 0.000000 -0.000073 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) = 0.249884714135E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.46D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.24D-06 Max=3.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.95D-07 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.26D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.64D-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 0.001980489 -0.001763673 0.001274418 2 6 -0.001980631 -0.001763424 -0.001274199 3 6 0.000074275 -0.002673134 -0.000283634 4 6 -0.000074282 -0.002673092 0.000283250 5 1 0.000279808 -0.000334962 0.000267824 6 1 -0.000279831 -0.000334912 -0.000267748 7 1 0.000084171 -0.000132542 0.000039830 8 1 -0.000084168 -0.000132513 -0.000039911 9 6 -0.004063518 0.003589243 0.000595077 10 1 -0.000710816 0.000398822 -0.000132494 11 1 -0.000135313 0.000342236 0.000190932 12 1 -0.000319776 0.000573796 0.000258756 13 6 0.004063563 0.003589247 -0.000594911 14 1 0.000711089 0.000398945 0.000132162 15 1 0.000135790 0.000342379 -0.000190511 16 1 0.000319151 0.000573583 -0.000258842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063563 RMS 0.001403531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 16 Maximum DWI gradient std dev = 0.003829218 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 9.69605 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383255 -0.192900 -0.329865 2 6 0 -1.383243 -0.192934 0.329853 3 6 0 -0.729932 0.896879 -0.104143 4 6 0 0.729925 0.896893 0.104148 5 1 0 0.861526 -0.931649 -0.950225 6 1 0 -0.861503 -0.931674 0.950211 7 1 0 -1.179706 1.720256 -0.644234 8 1 0 1.179681 1.720276 0.644245 9 6 0 -2.774440 -0.590804 -0.002047 10 1 0 -2.806154 -1.650346 -0.298280 11 1 0 -3.447684 -0.475250 0.858890 12 1 0 -3.199796 -0.010536 -0.830934 13 6 0 2.774441 -0.590784 0.002049 14 1 0 2.805817 -1.649906 0.299845 15 1 0 3.447362 -0.476810 -0.859350 16 1 0 3.200400 -0.009473 0.829891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.844072 0.000000 3 C 2.388332 1.342706 0.000000 4 C 1.342705 2.388335 1.474642 0.000000 5 H 1.096722 2.687618 2.567511 2.114850 0.000000 6 H 2.687624 1.096719 2.114847 2.567513 2.565246 7 H 3.213684 2.156518 1.082564 2.210134 3.360485 8 H 2.156519 3.213689 2.210134 1.082564 3.110670 9 C 4.189537 1.484549 2.530540 3.808555 3.772991 10 H 4.435798 2.131496 3.291921 4.376555 3.793868 11 H 4.983055 2.149767 3.193172 4.461483 4.695795 12 H 4.613967 2.163460 2.729808 4.140110 4.166176 13 C 1.484546 4.189520 3.808550 2.530545 2.163853 14 H 2.131451 4.435301 4.376168 3.291476 2.420503 15 H 2.149766 4.982924 4.461742 3.193721 2.627105 16 H 2.163492 4.614486 4.140218 2.729735 3.080512 6 7 8 9 10 6 H 0.000000 7 H 3.110666 0.000000 8 H 3.360489 2.688287 0.000000 9 C 2.163865 2.880379 4.625349 0.000000 10 H 2.420101 3.758455 5.304369 1.100632 0.000000 11 H 2.627736 3.496192 5.126297 1.099010 1.769592 12 H 3.080355 2.666695 4.934743 1.097586 1.768517 13 C 3.772970 4.625350 2.880395 5.548882 5.688226 14 H 3.793161 5.304118 3.757800 5.687891 5.643756 15 H 4.695501 5.126707 3.497193 6.281622 6.387366 16 H 4.167012 4.934606 2.666421 6.060427 6.328027 11 12 13 14 15 11 H 0.000000 12 H 1.770004 0.000000 13 C 6.281908 6.059873 0.000000 14 H 6.387380 6.327210 1.100639 0.000000 15 H 7.105914 6.663552 1.099009 1.769595 0.000000 16 H 6.664444 6.612175 1.097582 1.768521 1.770008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.9863502 1.5952379 1.4411841 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 136.1569691325 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001001 0.000000 Rot= 1.000000 0.000000 -0.000072 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) = 0.243833465848E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.45D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=3.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.91D-07 Max=7.60D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.61D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.24D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=1.63D-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 0.001914578 -0.001735896 0.001249211 2 6 -0.001914718 -0.001735633 -0.001248980 3 6 0.000068895 -0.002602642 -0.000240118 4 6 -0.000068903 -0.002602600 0.000239723 5 1 0.000273166 -0.000328650 0.000266634 6 1 -0.000273188 -0.000328599 -0.000266554 7 1 0.000079305 -0.000126898 0.000048401 8 1 -0.000079302 -0.000126868 -0.000048484 9 6 -0.003887493 0.003507158 0.000573053 10 1 -0.000687175 0.000395841 -0.000128582 11 1 -0.000126229 0.000330920 0.000182973 12 1 -0.000298998 0.000559944 0.000253872 13 6 0.003887537 0.003507165 -0.000572886 14 1 0.000687437 0.000395957 0.000128239 15 1 0.000126698 0.000331082 -0.000182563 16 1 0.000298389 0.000559720 -0.000253937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887537 RMS 0.001359631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 12 Maximum DWI gradient std dev = 0.004016862 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 9.88253 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388114 -0.197374 -0.326648 2 6 0 -1.388103 -0.197408 0.326636 3 6 0 -0.729737 0.890180 -0.104724 4 6 0 0.729729 0.890194 0.104729 5 1 0 0.869582 -0.942096 -0.942241 6 1 0 -0.869560 -0.942119 0.942229 7 1 0 -1.177338 1.716485 -0.642668 8 1 0 1.177313 1.716506 0.642676 9 6 0 -2.784407 -0.581716 -0.000561 10 1 0 -2.827244 -1.639171 -0.302566 11 1 0 -3.451794 -0.465003 0.864824 12 1 0 -3.209244 0.007077 -0.823681 13 6 0 2.784408 -0.581696 0.000563 14 1 0 2.826914 -1.638727 0.304121 15 1 0 3.451485 -0.466558 -0.865270 16 1 0 3.209829 0.008133 0.822635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852045 0.000000 3 C 2.391091 1.342521 0.000000 4 C 1.342521 2.391094 1.474419 0.000000 5 H 1.096559 2.694764 2.572254 2.114945 0.000000 6 H 2.694771 1.096557 2.114942 2.572257 2.564341 7 H 3.216251 2.155680 1.082826 2.208679 3.368632 8 H 2.155682 3.216257 2.208679 1.082825 3.110439 9 C 4.202854 1.484727 2.529623 3.811398 3.790550 10 H 4.455177 2.132065 3.291852 4.383564 3.815969 11 H 4.991588 2.149436 3.191574 4.460879 4.708227 12 H 4.628665 2.163700 2.728502 4.142143 4.189488 13 C 1.484724 4.202838 3.811393 2.529628 2.164561 14 H 2.132021 4.454692 4.383183 3.291411 2.422780 15 H 2.149435 4.991462 4.461141 3.192120 2.626458 16 H 2.163730 4.629172 4.142243 2.728428 3.081311 6 7 8 9 10 6 H 0.000000 7 H 3.110435 0.000000 8 H 3.368637 2.682628 0.000000 9 C 2.164574 2.876925 4.625019 0.000000 10 H 2.422379 3.754768 5.309475 1.100570 0.000000 11 H 2.627083 3.493505 5.122204 1.099054 1.769614 12 H 3.081158 2.661481 4.930947 1.097584 1.768507 13 C 3.790531 4.625020 2.876942 5.568814 5.718459 14 H 3.815281 5.309227 3.754117 5.718131 5.686614 15 H 4.707934 5.122620 3.494500 6.296612 6.412027 16 H 4.190310 4.930802 2.661211 6.079180 6.358139 11 12 13 14 15 11 H 0.000000 12 H 1.769955 0.000000 13 C 6.296887 6.078642 0.000000 14 H 6.412036 6.357343 1.100577 0.000000 15 H 7.116776 6.677677 1.099053 1.769617 0.000000 16 H 6.678537 6.626828 1.097581 1.768510 1.769959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1192202 1.5852262 1.4350360 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 136.0961019610 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001012 0.000000 Rot= 1.000000 0.000000 -0.000072 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) = 0.237969515030E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.43D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.17D-06 Max=3.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.86D-07 Max=7.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.61D-07 Max=1.27D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.22D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.59D-09 Max=1.62D-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 0.001849829 -0.001704742 0.001223648 2 6 -0.001849966 -0.001704471 -0.001223406 3 6 0.000063656 -0.002530853 -0.000200365 4 6 -0.000063663 -0.002530811 0.000199958 5 1 0.000266592 -0.000321672 0.000264955 6 1 -0.000266612 -0.000321620 -0.000264873 7 1 0.000074723 -0.000121469 0.000056026 8 1 -0.000074720 -0.000121438 -0.000056112 9 6 -0.003713629 0.003421470 0.000551894 10 1 -0.000663224 0.000392309 -0.000124530 11 1 -0.000117376 0.000319284 0.000175207 12 1 -0.000278883 0.000545444 0.000248948 13 6 0.003713670 0.003421478 -0.000551726 14 1 0.000663476 0.000392418 0.000124177 15 1 0.000117836 0.000319464 -0.000174809 16 1 0.000278291 0.000545209 -0.000248993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713670 RMS 0.001315569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.004216528 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 10.06901 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392960 -0.201908 -0.323394 2 6 0 -1.392949 -0.201941 0.323382 3 6 0 -0.729548 0.883454 -0.105223 4 6 0 0.729540 0.883469 0.105226 5 1 0 0.877683 -0.952673 -0.934064 6 1 0 -0.877662 -0.952694 0.934055 7 1 0 -1.175036 1.712767 -0.640823 8 1 0 1.175012 1.712789 0.640828 9 6 0 -2.794238 -0.572561 0.000920 10 1 0 -2.848272 -1.627766 -0.306875 11 1 0 -3.455757 -0.454792 0.870712 12 1 0 -3.218379 0.024816 -0.816354 13 6 0 2.794240 -0.572541 -0.000917 14 1 0 2.847951 -1.627319 0.308420 15 1 0 3.455461 -0.456342 -0.871144 16 1 0 3.218946 0.025864 0.815306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860001 0.000000 3 C 2.393877 1.342343 0.000000 4 C 1.342343 2.393880 1.474186 0.000000 5 H 1.096392 2.701951 2.577117 2.115062 0.000000 6 H 2.701958 1.096390 2.115059 2.577120 2.563417 7 H 3.218904 2.154828 1.083092 2.207200 3.377013 8 H 2.154829 3.218910 2.207201 1.083091 3.110205 9 C 4.216063 1.484909 2.528674 3.814173 3.808108 10 H 4.474527 2.132643 3.291790 4.390543 3.838211 11 H 4.999989 2.149112 3.189917 4.460226 4.720573 12 H 4.643152 2.163935 2.727132 4.143991 4.212727 13 C 1.484906 4.216048 3.814168 2.528679 2.165284 14 H 2.132600 4.474053 4.390168 3.291354 2.425050 15 H 2.149112 4.999869 4.460492 3.190461 2.625879 16 H 2.163964 4.643646 4.144084 2.727057 3.082100 6 7 8 9 10 6 H 0.000000 7 H 3.110202 0.000000 8 H 3.377018 2.676818 0.000000 9 C 2.165296 2.873390 4.624636 0.000000 10 H 2.424651 3.751053 5.314533 1.100506 0.000000 11 H 2.626498 3.490664 5.118132 1.099097 1.769637 12 H 3.081950 2.656170 4.926918 1.097584 1.768495 13 C 3.808090 4.624637 2.873407 5.588479 5.748483 14 H 3.837542 5.314288 3.750405 5.748162 5.729358 15 H 4.720282 5.118554 3.491653 6.311319 6.436435 16 H 4.213534 4.926766 2.655903 6.097517 6.387873 11 12 13 14 15 11 H 0.000000 12 H 1.769905 0.000000 13 C 6.311582 6.096996 0.000000 14 H 6.436437 6.387098 1.100513 0.000000 15 H 7.127342 6.691387 1.099096 1.769640 0.000000 16 H 6.692216 6.640893 1.097581 1.768498 1.769908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.2545680 1.5754287 1.4289798 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 136.0361032779 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001021 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.232294025588E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.14D-06 Max=3.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.82D-07 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.21D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.61D-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 0.001786069 -0.001670344 0.001197575 2 6 -0.001786201 -0.001670066 -0.001197325 3 6 0.000058564 -0.002457763 -0.000164107 4 6 -0.000058570 -0.002457723 0.000163691 5 1 0.000260054 -0.000314059 0.000262783 6 1 -0.000260074 -0.000314007 -0.000262698 7 1 0.000070405 -0.000116240 0.000062753 8 1 -0.000070403 -0.000116210 -0.000062841 9 6 -0.003541941 0.003332280 0.000531458 10 1 -0.000638989 0.000388223 -0.000120367 11 1 -0.000108765 0.000307342 0.000167612 12 1 -0.000259424 0.000530328 0.000243975 13 6 0.003541979 0.003332290 -0.000531287 14 1 0.000639230 0.000388325 0.000120006 15 1 0.000109215 0.000307539 -0.000167226 16 1 0.000258850 0.000530084 -0.000244001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541979 RMS 0.001271320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.004430015 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 10.25549 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397794 -0.206498 -0.320101 2 6 0 -1.397783 -0.206531 0.320090 3 6 0 -0.729365 0.876702 -0.105642 4 6 0 0.729357 0.876717 0.105644 5 1 0 0.885834 -0.963371 -0.925696 6 1 0 -0.885814 -0.963390 0.925689 7 1 0 -1.172797 1.709098 -0.638708 8 1 0 1.172772 1.709121 0.638710 9 6 0 -2.803934 -0.563344 0.002396 10 1 0 -2.869232 -1.616132 -0.311205 11 1 0 -3.459572 -0.444628 0.876555 12 1 0 -3.227205 0.042673 -0.808948 13 6 0 2.803936 -0.563324 -0.002392 14 1 0 2.868919 -1.615682 0.312739 15 1 0 3.459290 -0.446173 -0.876973 16 1 0 3.227753 0.043714 0.807898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867943 0.000000 3 C 2.396690 1.342172 0.000000 4 C 1.342171 2.396693 1.473944 0.000000 5 H 1.096222 2.709188 2.582097 2.115200 0.000000 6 H 2.709196 1.096220 2.115197 2.582101 2.562491 7 H 3.221639 2.153960 1.083362 2.205699 3.385619 8 H 2.153962 3.221645 2.205699 1.083362 3.109970 9 C 4.229168 1.485095 2.527695 3.816881 3.825673 10 H 4.493847 2.133230 3.291734 4.397489 3.860599 11 H 5.008263 2.148794 3.188206 4.459527 4.732838 12 H 4.657432 2.164165 2.725701 4.145659 4.235900 13 C 1.485092 4.229154 3.816877 2.527700 2.166020 14 H 2.133188 4.493385 4.397120 3.291301 2.427314 15 H 2.148794 5.008148 4.459796 3.188747 2.625365 16 H 2.164194 4.657914 4.145745 2.725626 3.082880 6 7 8 9 10 6 H 0.000000 7 H 3.109966 0.000000 8 H 3.385624 2.670860 0.000000 9 C 2.166032 2.869776 4.624196 0.000000 10 H 2.426917 3.747307 5.319535 1.100442 0.000000 11 H 2.625978 3.487678 5.114081 1.099140 1.769659 12 H 3.082733 2.650764 4.922658 1.097585 1.768482 13 C 3.825656 4.624198 2.869793 5.607873 5.778288 14 H 3.859949 5.319293 3.746663 5.777975 5.771974 15 H 4.732550 5.114508 3.488660 6.325741 6.460580 16 H 4.236692 4.922500 2.650500 6.115440 6.417220 11 12 13 14 15 11 H 0.000000 12 H 1.769852 0.000000 13 C 6.325992 6.114935 0.000000 14 H 6.460576 6.416467 1.100449 0.000000 15 H 7.137612 6.704686 1.099138 1.769662 0.000000 16 H 6.705483 6.654372 1.097582 1.768485 1.769856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.3923866 1.5658409 1.4230142 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 135.9769482784 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001031 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226808250969E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.41D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.11D-06 Max=3.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=7.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.21D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.55D-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 0.001723121 -0.001632842 0.001170850 2 6 -0.001723249 -0.001632557 -0.001170590 3 6 0.000053626 -0.002383360 -0.000131107 4 6 -0.000053631 -0.002383318 0.000130682 5 1 0.000253525 -0.000305837 0.000260112 6 1 -0.000253543 -0.000305785 -0.000260025 7 1 0.000066331 -0.000111201 0.000068629 8 1 -0.000066328 -0.000111171 -0.000068720 9 6 -0.003372471 0.003239683 0.000511614 10 1 -0.000614490 0.000383579 -0.000116122 11 1 -0.000100408 0.000295110 0.000160165 12 1 -0.000240611 0.000514630 0.000238947 13 6 0.003372504 0.003239694 -0.000511442 14 1 0.000614721 0.000383674 0.000115752 15 1 0.000100847 0.000295323 -0.000159792 16 1 0.000240056 0.000514378 -0.000238953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372504 RMS 0.001226862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.004659030 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 10.44197 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402620 -0.211142 -0.316767 2 6 0 -1.402610 -0.211173 0.316757 3 6 0 -0.729189 0.869925 -0.105986 4 6 0 0.729181 0.869940 0.105986 5 1 0 0.894042 -0.974181 -0.917136 6 1 0 -0.894022 -0.974198 0.917132 7 1 0 -1.170615 1.705476 -0.636332 8 1 0 1.170591 1.705500 0.636332 9 6 0 -2.813494 -0.554066 0.003869 10 1 0 -2.890116 -1.604268 -0.315557 11 1 0 -3.463238 -0.434522 0.882358 12 1 0 -3.235723 0.060644 -0.801458 13 6 0 2.813496 -0.554046 -0.003866 14 1 0 2.889810 -1.603814 0.317081 15 1 0 3.462969 -0.436060 -0.882763 16 1 0 3.236252 0.061677 0.800406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875877 0.000000 3 C 2.399529 1.342006 0.000000 4 C 1.342006 2.399533 1.473694 0.000000 5 H 1.096049 2.716483 2.587193 2.115358 0.000000 6 H 2.716491 1.096047 2.115356 2.587197 2.561583 7 H 3.224451 2.153078 1.083638 2.204174 3.394439 8 H 2.153079 3.224457 2.204174 1.083637 3.109732 9 C 4.242172 1.485284 2.526687 3.819524 3.843249 10 H 4.513134 2.133825 3.291680 4.404397 3.883137 11 H 5.016410 2.148482 3.186445 4.458783 4.745028 12 H 4.671512 2.164393 2.724213 4.147153 4.259014 13 C 1.485281 4.242158 3.819520 2.526692 2.166767 14 H 2.133784 4.512684 4.404034 3.291252 2.429572 15 H 2.148483 5.016302 4.459054 3.186983 2.624909 16 H 2.164420 4.671981 4.147232 2.724136 3.083651 6 7 8 9 10 6 H 0.000000 7 H 3.109728 0.000000 8 H 3.394445 2.664755 0.000000 9 C 2.166780 2.866084 4.623697 0.000000 10 H 2.429177 3.743525 5.324471 1.100377 0.000000 11 H 2.625515 3.484556 5.110048 1.099182 1.769683 12 H 3.083507 2.645262 4.918170 1.097587 1.768467 13 C 3.843234 4.623699 2.866101 5.626995 5.807866 14 H 3.882506 5.324232 3.742886 5.807559 5.814445 15 H 4.744743 5.110480 3.485531 6.339876 6.484452 16 H 4.259792 4.918005 2.645002 6.132947 6.446172 11 12 13 14 15 11 H 0.000000 12 H 1.769799 0.000000 13 C 6.340115 6.132459 0.000000 14 H 6.484442 6.445440 1.100384 0.000000 15 H 7.147587 6.717575 1.099180 1.769685 0.000000 16 H 6.718340 6.667266 1.097584 1.768470 1.769802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5326662 1.5564585 1.4171376 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 135.9186134229 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001040 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221513522320E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.40D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=3.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.73D-07 Max=7.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.20D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.53D-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 0.001660822 -0.001592362 0.001143330 2 6 -0.001660946 -0.001592073 -0.001143062 3 6 0.000048843 -0.002307628 -0.000101141 4 6 -0.000048846 -0.002307585 0.000100707 5 1 0.000246975 -0.000297034 0.000256940 6 1 -0.000246992 -0.000296982 -0.000256851 7 1 0.000062480 -0.000106340 0.000073697 8 1 -0.000062478 -0.000106309 -0.000073790 9 6 -0.003205249 0.003143766 0.000492238 10 1 -0.000589749 0.000378376 -0.000111817 11 1 -0.000092317 0.000282602 0.000152846 12 1 -0.000222440 0.000498379 0.000233855 13 6 0.003205278 0.003143778 -0.000492065 14 1 0.000589971 0.000378464 0.000111441 15 1 0.000092744 0.000282830 -0.000152486 16 1 0.000221904 0.000498119 -0.000233843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205278 RMS 0.001182176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.004905993 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 10.62845 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407440 -0.215834 -0.313393 2 6 0 -1.407430 -0.215865 0.313384 3 6 0 -0.729019 0.863122 -0.106256 4 6 0 0.729011 0.863137 0.106256 5 1 0 0.902310 -0.985095 -0.908386 6 1 0 -0.902291 -0.985110 0.908385 7 1 0 -1.168488 1.701897 -0.633705 8 1 0 1.168464 1.701922 0.633701 9 6 0 -2.822916 -0.544731 0.005342 10 1 0 -2.910915 -1.592173 -0.319934 11 1 0 -3.466754 -0.424484 0.888124 12 1 0 -3.243937 0.078722 -0.793878 13 6 0 2.822918 -0.544711 -0.005338 14 1 0 2.910616 -1.591716 0.321446 15 1 0 3.466500 -0.426015 -0.888515 16 1 0 3.244447 0.079746 0.792825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.883807 0.000000 3 C 2.402396 1.341847 0.000000 4 C 1.341846 2.402400 1.473435 0.000000 5 H 1.095872 2.723846 2.592402 2.115536 0.000000 6 H 2.723854 1.095870 2.115534 2.592407 2.560711 7 H 3.227336 2.152180 1.083918 2.202626 3.403466 8 H 2.152182 3.227343 2.202626 1.083918 3.109491 9 C 4.255076 1.485477 2.525650 3.822101 3.860845 10 H 4.532388 2.134428 3.291626 4.411263 3.905829 11 H 5.024435 2.148177 3.184638 4.457996 4.757148 12 H 4.685396 2.164617 2.722668 4.148477 4.282077 13 C 1.485475 4.255064 3.822097 2.525655 2.167526 14 H 2.134387 4.531948 4.410907 3.291202 2.431824 15 H 2.148178 5.024332 4.458270 3.185173 2.624507 16 H 2.164643 4.685852 4.148548 2.722590 3.084415 6 7 8 9 10 6 H 0.000000 7 H 3.109487 0.000000 8 H 3.403472 2.658507 0.000000 9 C 2.167538 2.862315 4.623137 0.000000 10 H 2.431432 3.739706 5.329335 1.100311 0.000000 11 H 2.625107 3.481305 5.106034 1.099223 1.769706 12 H 3.084274 2.639666 4.913455 1.097590 1.768451 13 C 3.860831 4.623138 2.862332 5.645843 5.837207 14 H 3.905218 5.329098 3.739071 5.836907 5.856756 15 H 4.756865 5.106471 3.482273 6.353725 6.508043 16 H 4.282839 4.913283 2.639409 6.150040 6.474722 11 12 13 14 15 11 H 0.000000 12 H 1.769744 0.000000 13 C 6.353951 6.149568 0.000000 14 H 6.508026 6.474012 1.100317 0.000000 15 H 7.157266 6.730057 1.099221 1.769709 0.000000 16 H 6.730791 6.679577 1.097587 1.768454 1.769747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6753935 1.5472771 1.4113487 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 135.8610765633 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001048 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.216411237473E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=1.49D-02 Max=8.08D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.06D-06 Max=3.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.76D-07 Max=7.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.19D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.51D-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 0.001599015 -0.001549036 0.001114894 2 6 -0.001599134 -0.001548743 -0.001114618 3 6 0.000044215 -0.002230549 -0.000073997 4 6 -0.000044218 -0.002230506 0.000073555 5 1 0.000240377 -0.000287677 0.000253265 6 1 -0.000240393 -0.000287625 -0.000253175 7 1 0.000058835 -0.000101642 0.000077996 8 1 -0.000058832 -0.000101612 -0.000078090 9 6 -0.003040317 0.003044614 0.000473217 10 1 -0.000564789 0.000372612 -0.000107476 11 1 -0.000084504 0.000269831 0.000145637 12 1 -0.000204902 0.000481603 0.000228693 13 6 0.003040343 0.003044626 -0.000473044 14 1 0.000565000 0.000372693 0.000107095 15 1 0.000084917 0.000270074 -0.000145290 16 1 0.000204386 0.000481337 -0.000228663 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044626 RMS 0.001137245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.005173425 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 10.81493 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412256 -0.220573 -0.309975 2 6 0 -1.412247 -0.220603 0.309967 3 6 0 -0.728855 0.856293 -0.106457 4 6 0 0.728847 0.856309 0.106455 5 1 0 0.910644 -0.996105 -0.899448 6 1 0 -0.910626 -0.996118 0.899450 7 1 0 -1.166412 1.698358 -0.630832 8 1 0 1.166388 1.698385 0.630825 9 6 0 -2.832199 -0.535341 0.006815 10 1 0 -2.931621 -1.579846 -0.324337 11 1 0 -3.470121 -0.414527 0.893855 12 1 0 -3.251847 0.096905 -0.786201 13 6 0 2.832201 -0.535321 -0.006810 14 1 0 2.931330 -1.579385 0.325836 15 1 0 3.469880 -0.416049 -0.894232 16 1 0 3.252339 0.097920 0.785148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.891738 0.000000 3 C 2.405290 1.341693 0.000000 4 C 1.341692 2.405294 1.473169 0.000000 5 H 1.095692 2.731284 2.597724 2.115734 0.000000 6 H 2.731293 1.095690 2.115731 2.597729 2.559894 7 H 3.230290 2.151267 1.084203 2.201055 3.412689 8 H 2.151268 3.230297 2.201056 1.084203 3.109246 9 C 4.267884 1.485674 2.524586 3.824613 3.878465 10 H 4.551604 2.135037 3.291569 4.418083 3.928678 11 H 5.032339 2.147877 3.182789 4.457169 4.769200 12 H 4.699090 2.164839 2.721068 4.149633 4.305094 13 C 1.485671 4.267872 3.824610 2.524592 2.168295 14 H 2.134997 4.551176 4.417733 3.291150 2.434072 15 H 2.147879 5.032242 4.457446 3.183321 2.624153 16 H 2.164864 4.699533 4.149698 2.720990 3.085172 6 7 8 9 10 6 H 0.000000 7 H 3.109243 0.000000 8 H 3.412695 2.652118 0.000000 9 C 2.168307 2.858470 4.622512 0.000000 10 H 2.433683 3.735843 5.334117 1.100244 0.000000 11 H 2.624747 3.477935 5.102038 1.099264 1.769730 12 H 3.085034 2.633977 4.908513 1.097595 1.768433 13 C 3.878453 4.622513 2.858488 5.664417 5.866303 14 H 3.928086 5.333883 3.735213 5.866010 5.898892 15 H 4.768921 5.102480 3.478894 6.367285 6.531342 16 H 4.305840 4.908335 2.633723 6.166719 6.502862 11 12 13 14 15 11 H 0.000000 12 H 1.769688 0.000000 13 C 6.367500 6.166263 0.000000 14 H 6.531318 6.502174 1.100250 0.000000 15 H 7.166650 6.742137 1.099262 1.769732 0.000000 16 H 6.742839 6.691306 1.097592 1.768436 1.769691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8205515 1.5382925 1.4056462 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 135.8043169624 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001057 0.000000 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) = 0.211502850801E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=1.50D-02 Max=8.09D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.38D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.03D-06 Max=3.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.81D-07 Max=7.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.19D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.48D-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 0.001537552 -0.001502986 0.001085426 2 6 -0.001537666 -0.001502693 -0.001085143 3 6 0.000039743 -0.002152103 -0.000049483 4 6 -0.000039744 -0.002152060 0.000049034 5 1 0.000233705 -0.000277793 0.000249084 6 1 -0.000233719 -0.000277741 -0.000248992 7 1 0.000055376 -0.000097095 0.000081565 8 1 -0.000055373 -0.000097065 -0.000081662 9 6 -0.002877716 0.002942309 0.000454447 10 1 -0.000539629 0.000366284 -0.000103120 11 1 -0.000076979 0.000256814 0.000138518 12 1 -0.000187992 0.000464326 0.000223457 13 6 0.002877737 0.002942321 -0.000454273 14 1 0.000539831 0.000366358 0.000102734 15 1 0.000077378 0.000257070 -0.000138185 16 1 0.000187498 0.000464055 -0.000223408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942321 RMS 0.001092052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.005464479 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.00141 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417071 -0.225355 -0.306515 2 6 0 -1.417062 -0.225384 0.306507 3 6 0 -0.728697 0.849440 -0.106591 4 6 0 0.728689 0.849456 0.106588 5 1 0 0.919050 -1.007203 -0.890321 6 1 0 -0.919032 -1.007214 0.890327 7 1 0 -1.164383 1.694857 -0.627721 8 1 0 1.164359 1.694885 0.627710 9 6 0 -2.841343 -0.525899 0.008289 10 1 0 -2.952228 -1.567285 -0.328770 11 1 0 -3.473338 -0.404662 0.899555 12 1 0 -3.259457 0.115188 -0.778421 13 6 0 2.841346 -0.525879 -0.008284 14 1 0 2.951945 -1.566821 0.330256 15 1 0 3.473111 -0.406176 -0.899917 16 1 0 3.259930 0.116192 0.777369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.899673 0.000000 3 C 2.408210 1.341545 0.000000 4 C 1.341544 2.408214 1.472896 0.000000 5 H 1.095509 2.738806 2.603157 2.115950 0.000000 6 H 2.738815 1.095508 2.115948 2.603163 2.559151 7 H 3.233309 2.150338 1.084494 2.199462 3.422101 8 H 2.150339 3.233316 2.199463 1.084493 3.108998 9 C 4.280598 1.485874 2.523495 3.827061 3.896115 10 H 4.570782 2.135652 3.291506 4.424853 3.951686 11 H 5.040124 2.147584 3.180904 4.456304 4.781190 12 H 4.712598 2.165059 2.719416 4.150627 4.328071 13 C 1.485872 4.280587 3.827058 2.523501 2.169074 14 H 2.135614 4.570365 4.424509 3.291092 2.436317 15 H 2.147586 5.040033 4.456583 3.181433 2.623843 16 H 2.165083 4.713028 4.150685 2.719338 3.085924 6 7 8 9 10 6 H 0.000000 7 H 3.108995 0.000000 8 H 3.422108 2.645589 0.000000 9 C 2.169086 2.854551 4.621819 0.000000 10 H 2.435932 3.731934 5.338810 1.100176 0.000000 11 H 2.624430 3.474453 5.098061 1.099304 1.769754 12 H 3.085789 2.628193 4.903345 1.097600 1.768415 13 C 3.896104 4.621821 2.854569 5.682713 5.895145 14 H 3.951114 5.338578 3.731309 5.894859 5.940840 15 H 4.780914 5.098507 3.475404 6.380557 6.554340 16 H 4.328802 4.903162 2.627943 6.182984 6.530585 11 12 13 14 15 11 H 0.000000 12 H 1.769631 0.000000 13 C 6.380759 6.182545 0.000000 14 H 6.554309 6.529918 1.100183 0.000000 15 H 7.175741 6.753818 1.099302 1.769756 0.000000 16 H 6.754488 6.702453 1.097597 1.768417 1.769634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9681186 1.5295008 1.4000289 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 135.7483153101 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001064 0.000000 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) = 0.206789863649E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=1.50D-02 Max=8.10D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.38D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.01D-06 Max=3.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.87D-07 Max=7.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.56D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.18D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.46D-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 0.001476292 -0.001454337 0.001054824 2 6 -0.001476400 -0.001454044 -0.001054536 3 6 0.000035421 -0.002072269 -0.000027418 4 6 -0.000035421 -0.002072226 0.000026964 5 1 0.000226931 -0.000267407 0.000244396 6 1 -0.000226944 -0.000267357 -0.000244304 7 1 0.000052086 -0.000092686 0.000084438 8 1 -0.000052084 -0.000092656 -0.000084536 9 6 -0.002717491 0.002836926 0.000435831 10 1 -0.000514292 0.000359394 -0.000098767 11 1 -0.000069752 0.000243564 0.000131476 12 1 -0.000171706 0.000446573 0.000218141 13 6 0.002717506 0.002836938 -0.000435656 14 1 0.000514484 0.000359459 0.000098377 15 1 0.000070137 0.000243831 -0.000131157 16 1 0.000171234 0.000446297 -0.000218075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836938 RMS 0.001046584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.005782931 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.18789 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421886 -0.230177 -0.303009 2 6 0 -1.421877 -0.230205 0.303003 3 6 0 -0.728546 0.842562 -0.106660 4 6 0 0.728538 0.842578 0.106655 5 1 0 0.927531 -1.018381 -0.881007 6 1 0 -0.927514 -1.018390 0.881016 7 1 0 -1.162398 1.691390 -0.624377 8 1 0 1.162375 1.691419 0.624362 9 6 0 -2.850347 -0.516409 0.009766 10 1 0 -2.972727 -1.554488 -0.333239 11 1 0 -3.476405 -0.394905 0.905224 12 1 0 -3.266767 0.133569 -0.770531 13 6 0 2.850350 -0.516388 -0.009761 14 1 0 2.972452 -1.554021 0.334711 15 1 0 3.476193 -0.396409 -0.905572 16 1 0 3.267222 0.134563 0.769479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.907617 0.000000 3 C 2.411157 1.341402 0.000000 4 C 1.341402 2.411162 1.472616 0.000000 5 H 1.095324 2.746419 2.608700 2.116186 0.000000 6 H 2.746429 1.095322 2.116184 2.608706 2.558499 7 H 3.236390 2.149393 1.084789 2.197847 3.431694 8 H 2.149394 3.236397 2.197847 1.084789 3.108747 9 C 4.293220 1.486078 2.522379 3.829446 3.913799 10 H 4.589917 2.136274 3.291434 4.431568 3.974856 11 H 5.047793 2.147297 3.178988 4.455404 4.793120 12 H 4.725924 2.165277 2.717713 4.151460 4.351015 13 C 1.486076 4.293209 3.829443 2.522385 2.169862 14 H 2.136236 4.589512 4.431231 3.291025 2.438561 15 H 2.147299 5.047709 4.455686 3.179512 2.623572 16 H 2.165301 4.726341 4.151511 2.717634 3.086670 6 7 8 9 10 6 H 0.000000 7 H 3.108744 0.000000 8 H 3.431701 2.638924 0.000000 9 C 2.169873 2.850559 4.621057 0.000000 10 H 2.438178 3.727972 5.343406 1.100108 0.000000 11 H 2.624150 3.470870 5.094106 1.099344 1.769778 12 H 3.086539 2.622315 4.897951 1.097606 1.768395 13 C 3.913789 4.621059 2.850577 5.700731 5.923725 14 H 3.974303 5.343176 3.727353 5.923446 5.982584 15 H 4.792848 5.094556 3.471812 6.393540 6.577027 16 H 4.351729 4.897763 2.622068 6.198837 6.557884 11 12 13 14 15 11 H 0.000000 12 H 1.769572 0.000000 13 C 6.393730 6.198414 0.000000 14 H 6.576989 6.557238 1.100114 0.000000 15 H 7.184539 6.765103 1.099342 1.769781 0.000000 16 H 6.765742 6.713020 1.097603 1.768397 1.769575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1180683 1.5208980 1.3944957 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 135.6930537366 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001072 0.000000 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) = 0.202273815250E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=1.50D-02 Max=8.10D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.37D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.98D-06 Max=3.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.93D-07 Max=7.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.56D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.18D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.44D-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 0.001415100 -0.001403210 0.001022997 2 6 -0.001415203 -0.001402918 -0.001022704 3 6 0.000031250 -0.001991023 -0.000007641 4 6 -0.000031248 -0.001990978 0.000007181 5 1 0.000220032 -0.000256547 0.000239202 6 1 -0.000220043 -0.000256497 -0.000239108 7 1 0.000048950 -0.000088402 0.000086648 8 1 -0.000048948 -0.000088372 -0.000086748 9 6 -0.002559692 0.002728541 0.000417283 10 1 -0.000488799 0.000351939 -0.000094433 11 1 -0.000062834 0.000230096 0.000124493 12 1 -0.000156038 0.000428363 0.000212742 13 6 0.002559703 0.002728552 -0.000417107 14 1 0.000488982 0.000351997 0.000094041 15 1 0.000063203 0.000230375 -0.000124188 16 1 0.000155587 0.000428084 -0.000212659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728552 RMS 0.001000831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.006133464 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.37437 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426703 -0.235036 -0.299458 2 6 0 -1.426694 -0.235062 0.299453 3 6 0 -0.728401 0.835660 -0.106666 4 6 0 0.728393 0.835676 0.106659 5 1 0 0.936092 -1.029632 -0.871506 6 1 0 -0.936076 -1.029638 0.871519 7 1 0 -1.160456 1.687956 -0.620806 8 1 0 1.160432 1.687987 0.620787 9 6 0 -2.859211 -0.506871 0.011247 10 1 0 -2.993111 -1.541453 -0.337749 11 1 0 -3.479324 -0.385270 0.910866 12 1 0 -3.273781 0.152046 -0.762520 13 6 0 2.859213 -0.506851 -0.011241 14 1 0 2.992843 -1.540984 0.339206 15 1 0 3.479125 -0.386763 -0.911200 16 1 0 3.274217 0.153028 0.761469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915574 0.000000 3 C 2.414131 1.341265 0.000000 4 C 1.341265 2.414136 1.472330 0.000000 5 H 1.095135 2.754133 2.614351 2.116441 0.000000 6 H 2.754143 1.095134 2.116439 2.614357 2.557958 7 H 3.239529 2.148431 1.085090 2.196209 3.441460 8 H 2.148433 3.239536 2.196210 1.085089 3.108491 9 C 4.305750 1.486286 2.521238 3.831767 3.931521 10 H 4.609007 2.136901 3.291349 4.438224 3.998186 11 H 5.055349 2.147015 3.177045 4.454474 4.804992 12 H 4.739073 2.165495 2.715959 4.152135 4.373931 13 C 1.486284 4.305741 3.831764 2.521245 2.170657 14 H 2.136864 4.608613 4.437893 3.290945 2.440805 15 H 2.147018 5.055270 4.454758 3.177565 2.623332 16 H 2.165518 4.739477 4.152180 2.715880 3.087414 6 7 8 9 10 6 H 0.000000 7 H 3.108488 0.000000 8 H 3.441467 2.632123 0.000000 9 C 2.170669 2.846493 4.620224 0.000000 10 H 2.440426 3.723953 5.347896 1.100040 0.000000 11 H 2.623903 3.467194 5.090174 1.099382 1.769803 12 H 3.087285 2.616343 4.892331 1.097613 1.768373 13 C 3.931513 4.620226 2.846511 5.718468 5.952034 14 H 3.997653 5.347669 3.723340 5.951762 6.024110 15 H 4.804724 5.090629 3.468127 6.406234 6.599393 16 H 4.374629 4.892138 2.616099 6.214277 6.584751 11 12 13 14 15 11 H 0.000000 12 H 1.769513 0.000000 13 C 6.406412 6.213871 0.000000 14 H 6.599349 6.584127 1.100046 0.000000 15 H 7.193048 6.775999 1.099381 1.769805 0.000000 16 H 6.776606 6.723007 1.097611 1.768376 1.769515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2703686 1.5124807 1.3890456 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 135.6385159156 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001079 0.000000 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) = 0.197956273916E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.10D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.36D-05 Max=2.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.96D-06 Max=3.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.99D-07 Max=7.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.17D-08 Max=1.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 0.001353851 -0.001349721 0.000989867 2 6 -0.001353948 -0.001349431 -0.000989570 3 6 0.000027221 -0.001908339 0.000009997 4 6 -0.000027219 -0.001908295 -0.000010463 5 1 0.000212981 -0.000245237 0.000233502 6 1 -0.000212991 -0.000245189 -0.000233406 7 1 0.000045953 -0.000084229 0.000088225 8 1 -0.000045951 -0.000084199 -0.000088326 9 6 -0.002404371 0.002617224 0.000398722 10 1 -0.000463171 0.000343923 -0.000090132 11 1 -0.000056233 0.000216425 0.000117557 12 1 -0.000140986 0.000409714 0.000207260 13 6 0.002404376 0.002617236 -0.000398546 14 1 0.000463344 0.000343971 0.000089739 15 1 0.000056585 0.000216714 -0.000117266 16 1 0.000140558 0.000409433 -0.000207159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617236 RMS 0.000954783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.006521608 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.56085 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431524 -0.239928 -0.295861 2 6 0 -1.431515 -0.239954 0.295857 3 6 0 -0.728262 0.828734 -0.106610 4 6 0 0.728254 0.828750 0.106602 5 1 0 0.944737 -1.040949 -0.861819 6 1 0 -0.944721 -1.040952 0.861836 7 1 0 -1.158553 1.684551 -0.617011 8 1 0 1.158529 1.684584 0.616988 9 6 0 -2.867932 -0.497289 0.012732 10 1 0 -3.013371 -1.528177 -0.342309 11 1 0 -3.482094 -0.375774 0.916482 12 1 0 -3.280501 0.170618 -0.754379 13 6 0 2.867935 -0.497269 -0.012725 14 1 0 3.013110 -1.527705 0.343751 15 1 0 3.481909 -0.377256 -0.916802 16 1 0 3.280917 0.171588 0.753331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.923546 0.000000 3 C 2.417132 1.341133 0.000000 4 C 1.341133 2.417136 1.472039 0.000000 5 H 1.094944 2.761953 2.620110 2.116714 0.000000 6 H 2.761963 1.094943 2.116712 2.620116 2.557546 7 H 3.242723 2.147454 1.085395 2.194550 3.451392 8 H 2.147455 3.242730 2.194551 1.085395 3.108231 9 C 4.318192 1.486497 2.520073 3.834025 3.949285 10 H 4.628048 2.137532 3.291247 4.444815 4.021679 11 H 5.062793 2.146740 3.175082 4.453517 4.816808 12 H 4.752048 2.165713 2.714156 4.152655 4.396825 13 C 1.486495 4.318183 3.834023 2.520080 2.171460 14 H 2.137496 4.627666 4.444490 3.290849 2.443051 15 H 2.146743 5.062720 4.453803 3.175598 2.623119 16 H 2.165735 4.752439 4.152693 2.714076 3.088154 6 7 8 9 10 6 H 0.000000 7 H 3.108228 0.000000 8 H 3.451399 2.625190 0.000000 9 C 2.171471 2.842355 4.619317 0.000000 10 H 2.442676 3.719870 5.352274 1.099971 0.000000 11 H 2.623682 3.463436 5.086271 1.099421 1.769828 12 H 3.088029 2.610273 4.886484 1.097621 1.768351 13 C 3.949278 4.619319 2.842374 5.735924 5.980063 14 H 4.021165 5.352048 3.719264 5.979798 6.065406 15 H 4.816544 5.086729 3.464359 6.418639 6.621429 16 H 4.397505 4.886286 2.610034 6.229305 6.611179 11 12 13 14 15 11 H 0.000000 12 H 1.769453 0.000000 13 C 6.418805 6.228915 0.000000 14 H 6.621377 6.610577 1.099977 0.000000 15 H 7.201269 6.786511 1.099419 1.769830 0.000000 16 H 6.787087 6.732414 1.097619 1.768353 1.769455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4249807 1.5042451 1.3836777 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 135.5846870218 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001085 0.000000 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) = 0.193838828504E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.09D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.35D-05 Max=2.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=7.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.16D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.38D-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 0.001292423 -0.001293989 0.000955366 2 6 -0.001292515 -0.001293700 -0.000955066 3 6 0.000023335 -0.001824194 0.000025631 4 6 -0.000023331 -0.001824147 -0.000026102 5 1 0.000205757 -0.000233502 0.000227297 6 1 -0.000205765 -0.000233456 -0.000227201 7 1 0.000043079 -0.000080154 0.000089197 8 1 -0.000043078 -0.000080126 -0.000089300 9 6 -0.002251589 0.002503047 0.000380078 10 1 -0.000437429 0.000335345 -0.000085877 11 1 -0.000049956 0.000202565 0.000110654 12 1 -0.000126544 0.000390643 0.000201693 13 6 0.002251588 0.002503058 -0.000379901 14 1 0.000437594 0.000335385 0.000085482 15 1 0.000050292 0.000202865 -0.000110378 16 1 0.000126139 0.000390360 -0.000201575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503058 RMS 0.000908432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.006954393 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.74733 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436350 -0.244851 -0.292218 2 6 0 -1.436342 -0.244876 0.292215 3 6 0 -0.728129 0.821785 -0.106495 4 6 0 0.728121 0.821801 0.106485 5 1 0 0.953469 -1.052323 -0.851945 6 1 0 -0.953454 -1.052324 0.851967 7 1 0 -1.156687 1.681175 -0.612997 8 1 0 1.156664 1.681209 0.612969 9 6 0 -2.876511 -0.487667 0.014221 10 1 0 -3.033498 -1.514656 -0.346930 11 1 0 -3.484717 -0.366436 0.922074 12 1 0 -3.286927 0.189286 -0.746098 13 6 0 2.876514 -0.487646 -0.014214 14 1 0 3.033245 -1.514181 0.348356 15 1 0 3.484546 -0.367905 -0.922379 16 1 0 3.287325 0.190244 0.745053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.931538 0.000000 3 C 2.420159 1.341007 0.000000 4 C 1.341006 2.420164 1.471742 0.000000 5 H 1.094751 2.769886 2.625976 2.117005 0.000000 6 H 2.769897 1.094749 2.117004 2.625982 2.557278 7 H 3.245969 2.146459 1.085706 2.192870 3.461483 8 H 2.146461 3.245976 2.192870 1.085706 3.107967 9 C 4.330546 1.486713 2.518885 3.836220 3.967093 10 H 4.647035 2.138167 3.291123 4.451336 4.045331 11 H 5.070127 2.146472 3.173106 4.452538 4.828569 12 H 4.764853 2.165931 2.712304 4.153021 4.419701 13 C 1.486711 4.330538 3.836219 2.518891 2.172270 14 H 2.138132 4.646665 4.451018 3.290731 2.445303 15 H 2.146475 5.070060 4.452826 3.173616 2.622926 16 H 2.165952 4.765230 4.153053 2.712224 3.088893 6 7 8 9 10 6 H 0.000000 7 H 3.107964 0.000000 8 H 3.461491 2.618126 0.000000 9 C 2.172281 2.838145 4.618335 0.000000 10 H 2.444932 3.715716 5.356530 1.099901 0.000000 11 H 2.623481 3.459606 5.082402 1.099458 1.769853 12 H 3.088771 2.604106 4.880409 1.097630 1.768327 13 C 3.967087 4.618337 2.838164 5.753095 6.007803 14 H 4.044836 5.356307 3.715117 6.007544 6.106455 15 H 4.828310 5.082862 3.460519 6.430755 6.643123 16 H 4.420363 4.880207 2.603870 6.243921 6.637162 11 12 13 14 15 11 H 0.000000 12 H 1.769392 0.000000 13 C 6.430908 6.243548 0.000000 14 H 6.643064 6.636581 1.099907 0.000000 15 H 7.209205 6.796645 1.099457 1.769856 0.000000 16 H 6.797189 6.741240 1.097628 1.768330 1.769394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5818588 1.4961882 1.3783910 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 135.5315538767 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001092 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.189923079556E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.08D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.34D-05 Max=2.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.92D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=7.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.54D-07 Max=1.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.16D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.36D-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 0.001230705 -0.001236125 0.000919443 2 6 -0.001230792 -0.001235841 -0.000919139 3 6 0.000019584 -0.001738559 0.000039382 4 6 -0.000019579 -0.001738513 -0.000039857 5 1 0.000198334 -0.000221370 0.000220591 6 1 -0.000198341 -0.000221325 -0.000220494 7 1 0.000040317 -0.000076166 0.000089589 8 1 -0.000040316 -0.000076139 -0.000089693 9 6 -0.002101406 0.002386080 0.000361287 10 1 -0.000411596 0.000326211 -0.000081675 11 1 -0.000044011 0.000188535 0.000103771 12 1 -0.000112711 0.000371161 0.000196044 13 6 0.002101399 0.002386089 -0.000361111 14 1 0.000411751 0.000326241 0.000081281 15 1 0.000044329 0.000188843 -0.000103510 16 1 0.000112330 0.000370879 -0.000195909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386089 RMS 0.000861774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 12 Maximum DWI gradient std dev = 0.007440533 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 11.93381 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441182 -0.249803 -0.288527 2 6 0 -1.441174 -0.249826 0.288526 3 6 0 -0.728002 0.814813 -0.106320 4 6 0 0.727994 0.814829 0.106308 5 1 0 0.962291 -1.063750 -0.841885 6 1 0 -0.962277 -1.063748 0.841911 7 1 0 -1.154857 1.677824 -0.608764 8 1 0 1.154834 1.677860 0.608731 9 6 0 -2.884946 -0.478005 0.015717 10 1 0 -3.053485 -1.500886 -0.351624 11 1 0 -3.487194 -0.357276 0.927644 12 1 0 -3.293062 0.208052 -0.737662 13 6 0 2.884949 -0.477985 -0.015709 14 1 0 3.053239 -1.500409 0.353033 15 1 0 3.487037 -0.358732 -0.927934 16 1 0 3.293442 0.208996 0.736620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939552 0.000000 3 C 2.423213 1.340885 0.000000 4 C 1.340885 2.423218 1.471440 0.000000 5 H 1.094555 2.777939 2.631947 2.117315 0.000000 6 H 2.777951 1.094553 2.117314 2.631953 2.557172 7 H 3.249264 2.145447 1.086022 2.191168 3.471727 8 H 2.145449 3.249271 2.191169 1.086022 3.107698 9 C 4.342812 1.486932 2.517673 3.838354 3.984948 10 H 4.665964 2.138806 3.290974 4.457782 4.069141 11 H 5.077353 2.146209 3.171122 4.451543 4.840275 12 H 4.777491 2.166149 2.710403 4.153235 4.442564 13 C 1.486930 4.342805 3.838352 2.517679 2.173085 14 H 2.138772 4.665605 4.457470 3.290587 2.447562 15 H 2.146213 5.077293 4.451832 3.171627 2.622746 16 H 2.166170 4.777855 4.153261 2.710323 3.089632 6 7 8 9 10 6 H 0.000000 7 H 3.107695 0.000000 8 H 3.471735 2.610932 0.000000 9 C 2.173096 2.833864 4.617276 0.000000 10 H 2.447196 3.711484 5.360658 1.099832 0.000000 11 H 2.623292 3.455717 5.078573 1.099495 1.769880 12 H 3.089513 2.597839 4.874104 1.097640 1.768302 13 C 3.984943 4.617278 2.833882 5.769980 6.035243 14 H 4.068666 5.360438 3.710892 6.034992 6.147245 15 H 4.840020 5.079036 3.456619 6.442582 6.664464 16 H 4.443209 4.873898 2.597607 6.258126 6.662691 11 12 13 14 15 11 H 0.000000 12 H 1.769330 0.000000 13 C 6.442724 6.257770 0.000000 14 H 6.664398 6.662131 1.099838 0.000000 15 H 7.216860 6.806408 1.099493 1.769882 0.000000 16 H 6.806921 6.749485 1.097638 1.768305 1.769331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.7409481 1.4883069 1.3731848 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 135.4791050483 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001097 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.186210630307E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.34D-05 Max=2.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=7.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-07 Max=1.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.15D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.33D-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 0.001168590 -0.001176247 0.000882049 2 6 -0.001168671 -0.001175967 -0.000881746 3 6 0.000015968 -0.001651409 0.000051356 4 6 -0.000015961 -0.001651364 -0.000051835 5 1 0.000190693 -0.000208862 0.000213387 6 1 -0.000190698 -0.000208819 -0.000213289 7 1 0.000037654 -0.000072252 0.000089427 8 1 -0.000037653 -0.000072225 -0.000089531 9 6 -0.001953888 0.002266389 0.000342291 10 1 -0.000385692 0.000316524 -0.000077532 11 1 -0.000038403 0.000174348 0.000096896 12 1 -0.000099484 0.000351279 0.000190314 13 6 0.001953876 0.002266397 -0.000342114 14 1 0.000385839 0.000316545 0.000077139 15 1 0.000038703 0.000174664 -0.000096650 16 1 0.000099127 0.000350999 -0.000190163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266397 RMS 0.000814804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 12 Maximum DWI gradient std dev = 0.007991121 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 12.12029 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446021 -0.254779 -0.284789 2 6 0 -1.446014 -0.254801 0.284788 3 6 0 -0.727881 0.807819 -0.106088 4 6 0 0.727873 0.807836 0.106073 5 1 0 0.971207 -1.075221 -0.831637 6 1 0 -0.971193 -1.075217 0.831668 7 1 0 -1.153061 1.674499 -0.604316 8 1 0 1.153038 1.674536 0.604278 9 6 0 -2.893235 -0.468308 0.017218 10 1 0 -3.073322 -1.486862 -0.356406 11 1 0 -3.489527 -0.348320 0.933193 12 1 0 -3.298909 0.226918 -0.729056 13 6 0 2.893239 -0.468288 -0.017210 14 1 0 3.073083 -1.486383 0.357796 15 1 0 3.489384 -0.349761 -0.933467 16 1 0 3.299270 0.227847 0.728019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.947590 0.000000 3 C 2.426294 1.340769 0.000000 4 C 1.340769 2.426298 1.471133 0.000000 5 H 1.094357 2.786117 2.638023 2.117644 0.000000 6 H 2.786129 1.094355 2.117643 2.638029 2.557244 7 H 3.252605 2.144418 1.086344 2.189445 3.482118 8 H 2.144419 3.252612 2.189446 1.086343 3.107423 9 C 4.354992 1.487154 2.516439 3.840425 4.002850 10 H 4.684828 2.139447 3.290792 4.464147 4.093104 11 H 5.084473 2.145954 3.169140 4.450538 4.851922 12 H 4.789966 2.166369 2.708454 4.153298 4.465420 13 C 1.487152 4.354985 3.840424 2.516446 2.173906 14 H 2.139414 4.684481 4.463841 3.290412 2.449834 15 H 2.145958 5.084419 4.450828 3.169640 2.622571 16 H 2.166388 4.790316 4.153318 2.708373 3.090371 6 7 8 9 10 6 H 0.000000 7 H 3.107420 0.000000 8 H 3.482126 2.603611 0.000000 9 C 2.173917 2.829511 4.616140 0.000000 10 H 2.449473 3.707164 5.364650 1.099763 0.000000 11 H 2.623108 3.451783 5.074794 1.099532 1.769906 12 H 3.090255 2.591470 4.867567 1.097650 1.768277 13 C 4.002847 4.616142 2.829530 5.786576 6.062375 14 H 4.092649 5.364431 3.706580 6.062130 6.187760 15 H 4.851673 5.075259 3.452673 6.454121 6.685439 16 H 4.466046 4.867357 2.591241 6.271921 6.687760 11 12 13 14 15 11 H 0.000000 12 H 1.769267 0.000000 13 C 6.454251 6.271581 0.000000 14 H 6.685365 6.687221 1.099768 0.000000 15 H 7.224238 6.815809 1.099530 1.769909 0.000000 16 H 6.816291 6.757147 1.097648 1.768279 1.769269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9021834 1.4805983 1.3680585 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 135.4273313164 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001103 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.182703095148E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.33D-05 Max=2.53D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.89D-06 Max=4.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-07 Max=1.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.15D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.30D-09 Max=1.45D-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 0.001105978 -0.001114465 0.000843159 2 6 -0.001106053 -0.001114192 -0.000842856 3 6 0.000012481 -0.001562721 0.000061651 4 6 -0.000012473 -0.001562675 -0.000062131 5 1 0.000182811 -0.000196005 0.000205690 6 1 -0.000182815 -0.000195965 -0.000205593 7 1 0.000035080 -0.000068400 0.000088730 8 1 -0.000035079 -0.000068375 -0.000088834 9 6 -0.001809112 0.002144047 0.000323041 10 1 -0.000359740 0.000306294 -0.000073453 11 1 -0.000033135 0.000160023 0.000090017 12 1 -0.000086860 0.000331004 0.000184511 13 6 0.001809093 0.002144056 -0.000322864 14 1 0.000359879 0.000306304 0.000073062 15 1 0.000033418 0.000160345 -0.000089786 16 1 0.000086529 0.000330726 -0.000184343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144056 RMS 0.000767523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 12 Maximum DWI gradient std dev = 0.008620350 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 12.30677 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450869 -0.259778 -0.281002 2 6 0 -1.450862 -0.259799 0.281003 3 6 0 -0.727766 0.800806 -0.105797 4 6 0 0.727758 0.800823 0.105780 5 1 0 0.980217 -1.086731 -0.821200 6 1 0 -0.980203 -1.086724 0.821235 7 1 0 -1.151298 1.671198 -0.599651 8 1 0 1.151275 1.671237 0.599607 9 6 0 -2.901379 -0.458579 0.018726 10 1 0 -3.092997 -1.472577 -0.361294 11 1 0 -3.491717 -0.339595 0.938721 12 1 0 -3.304469 0.245890 -0.720262 13 6 0 2.901382 -0.458558 -0.018717 14 1 0 3.092766 -1.472095 0.362666 15 1 0 3.491588 -0.341020 -0.938981 16 1 0 3.304812 0.246803 0.719231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955654 0.000000 3 C 2.429401 1.340658 0.000000 4 C 1.340658 2.429405 1.470822 0.000000 5 H 1.094157 2.794425 2.644202 2.117991 0.000000 6 H 2.794437 1.094155 2.117990 2.644209 2.557507 7 H 3.255991 2.143371 1.086670 2.187701 3.492651 8 H 2.143372 3.255998 2.187702 1.086670 3.107143 9 C 4.367084 1.487381 2.515183 3.842435 4.020800 10 H 4.703621 2.140090 3.290572 4.470423 4.117216 11 H 5.091488 2.145705 3.167169 4.449530 4.863510 12 H 4.802280 2.166590 2.706455 4.153210 4.488274 13 C 1.487379 4.367078 3.842434 2.515190 2.174731 14 H 2.140058 4.703285 4.470124 3.290199 2.452123 15 H 2.145710 5.091440 4.449821 3.167662 2.622392 16 H 2.166608 4.802616 4.153225 2.706374 3.091113 6 7 8 9 10 6 H 0.000000 7 H 3.107141 0.000000 8 H 3.492659 2.596162 0.000000 9 C 2.174742 2.825088 4.614926 0.000000 10 H 2.451766 3.702747 5.368496 1.099694 0.000000 11 H 2.622919 3.447817 5.071077 1.099567 1.769934 12 H 3.091001 2.584995 4.860795 1.097662 1.768250 13 C 4.020798 4.614928 2.825106 5.802882 6.089186 14 H 4.116780 5.368279 3.702170 6.088948 6.227984 15 H 4.863265 5.071543 3.448694 6.465372 6.706035 16 H 4.488881 4.860582 2.584771 6.285306 6.712359 11 12 13 14 15 11 H 0.000000 12 H 1.769204 0.000000 13 C 6.465490 6.284982 0.000000 14 H 6.705954 6.711842 1.099699 0.000000 15 H 7.231342 6.824858 1.099565 1.769936 0.000000 16 H 6.825309 6.764224 1.097660 1.768252 1.769205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0654894 1.4730600 1.3630116 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 135.3762250069 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001108 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.179402032649E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.32D-05 Max=2.53D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.87D-06 Max=4.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=7.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=1.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.14D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.26D-09 Max=1.44D-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 0.001042775 -0.001050897 0.000802755 2 6 -0.001042846 -0.001050631 -0.000802453 3 6 0.000009122 -0.001472470 0.000070347 4 6 -0.000009112 -0.001472424 -0.000070829 5 1 0.000174669 -0.000182823 0.000197507 6 1 -0.000174671 -0.000182784 -0.000197409 7 1 0.000032584 -0.000064599 0.000087519 8 1 -0.000032583 -0.000064574 -0.000087625 9 6 -0.001667155 0.002019128 0.000303495 10 1 -0.000333761 0.000295531 -0.000069434 11 1 -0.000028212 0.000145576 0.000083118 12 1 -0.000074836 0.000310336 0.000178644 13 6 0.001667129 0.002019135 -0.000303318 14 1 0.000333892 0.000295530 0.000069047 15 1 0.000028477 0.000145905 -0.000082904 16 1 0.000074529 0.000310063 -0.000178458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019135 RMS 0.000719931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 12 Maximum DWI gradient std dev = 0.009347233 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 12.49325 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455725 -0.264796 -0.277165 2 6 0 -1.455718 -0.264816 0.277168 3 6 0 -0.727658 0.793774 -0.105447 4 6 0 0.727650 0.793791 0.105428 5 1 0 0.989323 -1.098274 -0.810571 6 1 0 -0.989310 -1.098263 0.810612 7 1 0 -1.149567 1.667921 -0.594768 8 1 0 1.149545 1.667962 0.594718 9 6 0 -2.909374 -0.448820 0.020241 10 1 0 -3.112502 -1.458023 -0.366313 11 1 0 -3.493767 -0.331135 0.944231 12 1 0 -3.309745 0.264973 -0.711258 13 6 0 2.909378 -0.448800 -0.020231 14 1 0 3.112278 -1.457539 0.367664 15 1 0 3.493651 -0.332542 -0.944476 16 1 0 3.310069 0.265870 0.710233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963745 0.000000 3 C 2.432533 1.340552 0.000000 4 C 1.340551 2.432538 1.470507 0.000000 5 H 1.093955 2.802866 2.650485 2.118357 0.000000 6 H 2.802878 1.093953 2.118356 2.650492 2.557973 7 H 3.259419 2.142306 1.087003 2.185937 3.503321 8 H 2.142307 3.259427 2.185938 1.087002 3.106858 9 C 4.379087 1.487611 2.513906 3.844384 4.038797 10 H 4.722333 2.140734 3.290307 4.476603 4.141467 11 H 5.098400 2.145464 3.165218 4.448529 4.875032 12 H 4.814436 2.166813 2.704406 4.152973 4.511130 13 C 1.487609 4.379082 3.844383 2.513913 2.175561 14 H 2.140703 4.722009 4.476310 3.289940 2.454434 15 H 2.145469 5.098358 4.448821 3.165705 2.622200 16 H 2.166831 4.814759 4.152982 2.704326 3.091860 6 7 8 9 10 6 H 0.000000 7 H 3.106855 0.000000 8 H 3.503329 2.588589 0.000000 9 C 2.175571 2.820594 4.613634 0.000000 10 H 2.454083 3.698220 5.372188 1.099625 0.000000 11 H 2.622717 3.443838 5.067435 1.099602 1.769962 12 H 3.091751 2.578411 4.853784 1.097674 1.768222 13 C 4.038796 4.613636 2.820612 5.818893 6.115664 14 H 4.141051 5.371974 3.697652 6.115432 6.267903 15 H 4.874793 5.067901 3.444701 6.476336 6.726235 16 H 4.511718 4.853569 2.578191 6.298282 6.736481 11 12 13 14 15 11 H 0.000000 12 H 1.769140 0.000000 13 C 6.476442 6.297975 0.000000 14 H 6.726147 6.735986 1.099630 0.000000 15 H 7.238179 6.833565 1.099600 1.769965 0.000000 16 H 6.833986 6.770715 1.097672 1.768224 1.769141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2307761 1.4656898 1.3580437 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 135.3257813193 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001112 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.176308989853E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.94D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.32D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.86D-06 Max=4.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=7.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.14D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.22D-09 Max=1.45D-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 0.000978895 -0.000985656 0.000760831 2 6 -0.000978962 -0.000985396 -0.000760531 3 6 0.000005888 -0.001380634 0.000077517 4 6 -0.000005877 -0.001380590 -0.000078001 5 1 0.000166248 -0.000169339 0.000188845 6 1 -0.000166248 -0.000169304 -0.000188747 7 1 0.000030157 -0.000060839 0.000085815 8 1 -0.000030157 -0.000060816 -0.000085921 9 6 -0.001528102 0.001891706 0.000283612 10 1 -0.000307778 0.000284252 -0.000065473 11 1 -0.000023633 0.000131027 0.000076185 12 1 -0.000063406 0.000289272 0.000172724 13 6 0.001528070 0.001891712 -0.000283436 14 1 0.000307901 0.000284239 0.000065089 15 1 0.000023879 0.000131360 -0.000075987 16 1 0.000063125 0.000289005 -0.000172522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891712 RMS 0.000672033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 12 Maximum DWI gradient std dev = 0.010196560 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 12.67973 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460589 -0.269831 -0.273279 2 6 0 -1.460583 -0.269850 0.273284 3 6 0 -0.727556 0.786726 -0.105039 4 6 0 0.727548 0.786743 0.105018 5 1 0 0.998526 -1.109843 -0.799748 6 1 0 -0.998513 -1.109829 0.799794 7 1 0 -1.147869 1.664669 -0.589664 8 1 0 1.147847 1.664712 0.589608 9 6 0 -2.917220 -0.439037 0.021762 10 1 0 -3.131822 -1.443190 -0.371489 11 1 0 -3.495679 -0.322979 0.949724 12 1 0 -3.314740 0.284178 -0.702017 13 6 0 2.917224 -0.439016 -0.021751 14 1 0 3.131606 -1.442705 0.372819 15 1 0 3.495576 -0.324367 -0.949953 16 1 0 3.315046 0.285057 0.700999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.971864 0.000000 3 C 2.435692 1.340451 0.000000 4 C 1.340450 2.435697 1.470188 0.000000 5 H 1.093751 2.811441 2.656869 2.118742 0.000000 6 H 2.811453 1.093749 2.118741 2.656876 2.558652 7 H 3.262889 2.141222 1.087340 2.184154 3.514123 8 H 2.141224 3.262897 2.184155 1.087340 3.106567 9 C 4.391002 1.487844 2.512609 3.846272 4.056837 10 H 4.740955 2.141378 3.289987 4.482678 4.165849 11 H 5.105209 2.145230 3.163302 4.447546 4.886480 12 H 4.826439 2.167039 2.702306 4.152586 4.533995 13 C 1.487843 4.390997 3.846271 2.512616 2.176393 14 H 2.141348 4.740642 4.482392 3.289627 2.456774 15 H 2.145235 5.105173 4.447837 3.163781 2.621983 16 H 2.167055 4.826747 4.152589 2.702226 3.092612 6 7 8 9 10 6 H 0.000000 7 H 3.106564 0.000000 8 H 3.514131 2.580891 0.000000 9 C 2.176404 2.816030 4.612264 0.000000 10 H 2.456428 3.693570 5.375717 1.099557 0.000000 11 H 2.622489 3.439866 5.063886 1.099635 1.769992 12 H 3.092507 2.571713 4.846530 1.097687 1.768193 13 C 4.056837 4.612266 2.816048 5.834607 6.141795 14 H 4.165453 5.375505 3.693012 6.141571 6.307497 15 H 4.886247 5.064352 3.440715 6.487013 6.746021 16 H 4.534563 4.846313 2.571499 6.310849 6.760117 11 12 13 14 15 11 H 0.000000 12 H 1.769075 0.000000 13 C 6.487107 6.310558 0.000000 14 H 6.745926 6.759643 1.099562 0.000000 15 H 7.244752 6.841945 1.099633 1.769994 0.000000 16 H 6.842335 6.776615 1.097685 1.768195 1.769076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3979363 1.4584860 1.3531546 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 135.2759984896 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001116 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.173425467496E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.85D-06 Max=4.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=7.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=1.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.13D-08 Max=1.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.18D-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 0.000914262 -0.000918859 0.000717394 2 6 -0.000914322 -0.000918606 -0.000717099 3 6 0.000002779 -0.001287197 0.000083224 4 6 -0.000002767 -0.001287153 -0.000083707 5 1 0.000157529 -0.000155578 0.000179714 6 1 -0.000157529 -0.000155545 -0.000179616 7 1 0.000027793 -0.000057110 0.000083634 8 1 -0.000027793 -0.000057088 -0.000083740 9 6 -0.001392050 0.001761865 0.000263361 10 1 -0.000281812 0.000272478 -0.000061556 11 1 -0.000019396 0.000116395 0.000069197 12 1 -0.000052564 0.000267801 0.000166770 13 6 0.001392009 0.001761869 -0.000263186 14 1 0.000281928 0.000272453 0.000061178 15 1 0.000019625 0.000116733 -0.000069016 16 1 0.000052309 0.000267541 -0.000166550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761869 RMS 0.000623838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 12 Maximum DWI gradient std dev = 0.011202608 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 12.86621 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465461 -0.274880 -0.269342 2 6 0 -1.465455 -0.274897 0.269348 3 6 0 -0.727461 0.779664 -0.104571 4 6 0 0.727453 0.779682 0.104547 5 1 0 1.007824 -1.121433 -0.788724 6 1 0 -1.007812 -1.121416 0.788776 7 1 0 -1.146204 1.661444 -0.584335 8 1 0 1.146182 1.661489 0.584272 9 6 0 -2.924915 -0.429233 0.023291 10 1 0 -3.150944 -1.428066 -0.376859 11 1 0 -3.497456 -0.315176 0.955201 12 1 0 -3.319457 0.303515 -0.692505 13 6 0 2.924918 -0.429213 -0.023279 14 1 0 3.150735 -1.427579 0.378165 15 1 0 3.497366 -0.316543 -0.955414 16 1 0 3.319745 0.304376 0.691496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.980009 0.000000 3 C 2.438876 1.340354 0.000000 4 C 1.340354 2.438881 1.469865 0.000000 5 H 1.093545 2.820150 2.663353 2.119145 0.000000 6 H 2.820163 1.093543 2.119144 2.663360 2.559550 7 H 3.266400 2.140120 1.087683 2.182350 3.525056 8 H 2.140121 3.266407 2.182351 1.087683 3.106270 9 C 4.402824 1.488082 2.511291 3.848099 4.074917 10 H 4.759474 2.142022 3.289603 4.488637 4.190348 11 H 5.111915 2.145005 3.161434 4.446593 4.897844 12 H 4.838290 2.167267 2.700154 4.152048 4.556874 13 C 1.488080 4.402820 3.848099 2.511298 2.177228 14 H 2.141992 4.759173 4.488359 3.289250 2.459151 15 H 2.145011 5.111885 4.446883 3.161905 2.621727 16 H 2.167283 4.838584 4.152047 2.700074 3.093373 6 7 8 9 10 6 H 0.000000 7 H 3.106267 0.000000 8 H 3.525064 2.573068 0.000000 9 C 2.177238 2.811397 4.610819 0.000000 10 H 2.458812 3.688780 5.379072 1.099489 0.000000 11 H 2.622222 3.435926 5.060452 1.099668 1.770022 12 H 3.093271 2.564897 4.839028 1.097701 1.768164 13 C 4.074917 4.610821 2.811415 5.850018 6.167563 14 H 4.189971 5.378863 3.688232 6.167346 6.346750 15 H 4.897617 5.060917 3.436758 6.497404 6.765371 16 H 4.557422 4.838810 2.564688 6.323009 6.783255 11 12 13 14 15 11 H 0.000000 12 H 1.769011 0.000000 13 C 6.497486 6.322735 0.000000 14 H 6.765269 6.782803 1.099494 0.000000 15 H 7.251068 6.850013 1.099666 1.770024 0.000000 16 H 6.850373 6.781921 1.097699 1.768165 1.769011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5668416 1.4514475 1.3483444 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 135.2268786686 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001119 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.170752900519E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.84D-06 Max=4.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=7.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.50D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.13D-08 Max=1.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.13D-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 0.000848799 -0.000850625 0.000672469 2 6 -0.000848857 -0.000850381 -0.000672176 3 6 -0.000000204 -0.001192145 0.000087514 4 6 0.000000219 -0.001192101 -0.000087998 5 1 0.000148499 -0.000141564 0.000170125 6 1 -0.000148497 -0.000141533 -0.000170028 7 1 0.000025484 -0.000053405 0.000080993 8 1 -0.000025485 -0.000053385 -0.000081101 9 6 -0.001259108 0.001629697 0.000242712 10 1 -0.000255885 0.000260242 -0.000057666 11 1 -0.000015497 0.000101704 0.000062127 12 1 -0.000042300 0.000245899 0.000160807 13 6 0.001259058 0.001629700 -0.000242539 14 1 0.000255994 0.000260202 0.000057295 15 1 0.000015708 0.000102045 -0.000061965 16 1 0.000042071 0.000245650 -0.000160569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629700 RMS 0.000575359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 12 Maximum DWI gradient std dev = 0.012413082 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 13.05269 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470339 -0.279940 -0.265351 2 6 0 -1.470333 -0.279955 0.265360 3 6 0 -0.727372 0.772593 -0.104040 4 6 0 0.727365 0.772611 0.104013 5 1 0 1.017216 -1.133038 -0.777493 6 1 0 -1.017204 -1.133018 0.777552 7 1 0 -1.144574 1.658249 -0.578772 8 1 0 1.144552 1.658297 0.578702 9 6 0 -2.932454 -0.419415 0.024827 10 1 0 -3.169852 -1.412635 -0.382465 11 1 0 -3.499101 -0.307785 0.960664 12 1 0 -3.323901 0.323002 -0.682681 13 6 0 2.932458 -0.419394 -0.024814 14 1 0 3.169650 -1.412147 0.383746 15 1 0 3.499023 -0.309129 -0.960859 16 1 0 3.324170 0.323842 0.681683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988178 0.000000 3 C 2.442086 1.340263 0.000000 4 C 1.340263 2.442090 1.469539 0.000000 5 H 1.093338 2.828992 2.669936 2.119568 0.000000 6 H 2.829004 1.093336 2.119567 2.669944 2.560670 7 H 3.269951 2.138998 1.088032 2.180529 3.536116 8 H 2.139000 3.269959 2.180530 1.088032 3.105967 9 C 4.414549 1.488322 2.509955 3.849866 4.093027 10 H 4.777874 2.142662 3.289141 4.494469 4.214944 11 H 5.118517 2.144789 3.159634 4.445685 4.909109 12 H 4.849993 2.167499 2.697947 4.151360 4.579775 13 C 1.488321 4.414546 3.849866 2.509962 2.178065 14 H 2.142634 4.777585 4.494198 3.288796 2.461575 15 H 2.144795 5.118493 4.445974 3.160096 2.621415 16 H 2.167514 4.850274 4.151353 2.697868 3.094145 6 7 8 9 10 6 H 0.000000 7 H 3.105964 0.000000 8 H 3.536124 2.565121 0.000000 9 C 2.178074 2.806695 4.609300 0.000000 10 H 2.461243 3.683832 5.382243 1.099423 0.000000 11 H 2.621898 3.432047 5.057162 1.099700 1.770054 12 H 3.094047 2.557958 4.831270 1.097716 1.768134 13 C 4.093029 4.609302 2.806713 5.865122 6.192949 14 H 4.214587 5.382036 3.683294 6.192739 6.385637 15 H 4.908888 5.057625 3.432863 6.507507 6.784258 16 H 4.580302 4.831052 2.557754 6.334764 6.805886 11 12 13 14 15 11 H 0.000000 12 H 1.768946 0.000000 13 C 6.507578 6.334506 0.000000 14 H 6.784150 6.805455 1.099427 0.000000 15 H 7.257134 6.857789 1.099698 1.770056 0.000000 16 H 6.858120 6.786629 1.097714 1.768135 1.768946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7373358 1.4445738 1.3436137 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 135.1784291068 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001121 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.168292632201E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=7.72D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.83D-06 Max=4.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.06D-06 Max=7.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.49D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.12D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.10D-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 0.000782448 -0.000781084 0.000626092 2 6 -0.000782503 -0.000780846 -0.000625805 3 6 -0.000003063 -0.001095472 0.000090436 4 6 0.000003079 -0.001095429 -0.000090921 5 1 0.000139141 -0.000127318 0.000160092 6 1 -0.000139137 -0.000127292 -0.000159995 7 1 0.000023225 -0.000049718 0.000077910 8 1 -0.000023227 -0.000049700 -0.000078017 9 6 -0.001129401 0.001495307 0.000221641 10 1 -0.000230019 0.000247589 -0.000053774 11 1 -0.000011927 0.000086978 0.000054939 12 1 -0.000032598 0.000223530 0.000154869 13 6 0.001129343 0.001495308 -0.000221469 14 1 0.000230122 0.000247533 0.000053411 15 1 0.000012119 0.000087322 -0.000054797 16 1 0.000032396 0.000223294 -0.000154613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495308 RMS 0.000526615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 12 Maximum DWI gradient std dev = 0.013896416 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 13.23917 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475221 -0.285006 -0.261306 2 6 0 -1.475215 -0.285020 0.261317 3 6 0 -0.727291 0.765519 -0.103445 4 6 0 0.727284 0.765537 0.103414 5 1 0 1.026696 -1.144654 -0.766046 6 1 0 -1.026684 -1.144630 0.766112 7 1 0 -1.142981 1.655091 -0.572965 8 1 0 1.142960 1.655141 0.572886 9 6 0 -2.939835 -0.409589 0.026370 10 1 0 -3.188523 -1.396877 -0.388363 11 1 0 -3.500615 -0.300881 0.966112 12 1 0 -3.328076 0.342659 -0.672493 13 6 0 2.939839 -0.409568 -0.026356 14 1 0 3.188330 -1.396389 0.389618 15 1 0 3.500550 -0.302201 -0.966291 16 1 0 3.328327 0.343478 0.671506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.996366 0.000000 3 C 2.445319 1.340177 0.000000 4 C 1.340177 2.445323 1.469210 0.000000 5 H 1.093129 2.837957 2.676616 2.120009 0.000000 6 H 2.837970 1.093127 2.120009 2.676623 2.562006 7 H 3.273544 2.137858 1.088386 2.178689 3.547302 8 H 2.137860 3.273552 2.178690 1.088386 3.105657 9 C 4.426172 1.488566 2.508601 3.851573 4.111157 10 H 4.796135 2.143299 3.288586 4.500158 4.239615 11 H 5.125012 2.144582 3.157925 4.444842 4.920251 12 H 4.861553 2.167735 2.695683 4.150518 4.602705 13 C 1.488565 4.426169 3.851574 2.508608 2.178901 14 H 2.143272 4.795858 4.499894 3.288250 2.464060 15 H 2.144588 5.124994 4.445129 3.158377 2.621027 16 H 2.167749 4.861819 4.150507 2.695606 3.094931 6 7 8 9 10 6 H 0.000000 7 H 3.105655 0.000000 8 H 3.547310 2.557049 0.000000 9 C 2.178910 2.801926 4.607711 0.000000 10 H 2.463734 3.678699 5.385216 1.099358 0.000000 11 H 2.621497 3.428268 5.054052 1.099730 1.770088 12 H 3.094837 2.550886 4.823250 1.097733 1.768104 13 C 4.111159 4.607713 2.801944 5.879911 6.217930 14 H 4.239278 5.385012 3.678173 6.217727 6.424135 15 H 4.920037 5.054511 3.429065 6.517321 6.802648 16 H 4.603210 4.823032 2.550689 6.346115 6.827994 11 12 13 14 15 11 H 0.000000 12 H 1.768881 0.000000 13 C 6.517381 6.345873 0.000000 14 H 6.802534 6.827585 1.099362 0.000000 15 H 7.262954 6.865297 1.099728 1.770090 0.000000 16 H 6.865599 6.790732 1.097731 1.768105 1.768882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9092259 1.4378657 1.3389633 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 135.1306641036 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001123 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = 0.166045878707E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.83D-06 Max=4.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.06D-06 Max=6.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.49D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.12D-08 Max=9.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.10D-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 0.000715159 -0.000710366 0.000578318 2 6 -0.000715209 -0.000710137 -0.000578039 3 6 -0.000005792 -0.000997183 0.000092024 4 6 0.000005810 -0.000997144 -0.000092507 5 1 0.000129444 -0.000112867 0.000149632 6 1 -0.000129439 -0.000112844 -0.000149536 7 1 0.000021013 -0.000046047 0.000074401 8 1 -0.000021015 -0.000046031 -0.000074508 9 6 -0.001003084 0.001358821 0.000200123 10 1 -0.000204233 0.000234582 -0.000049835 11 1 -0.000008668 0.000072246 0.000047579 12 1 -0.000023435 0.000200635 0.000149006 13 6 0.001003014 0.001358819 -0.000199952 14 1 0.000204331 0.000234509 0.000049482 15 1 0.000008843 0.000072592 -0.000047459 16 1 0.000023261 0.000200415 -0.000148730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358821 RMS 0.000477638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 15 Maximum DWI gradient std dev = 0.015754360 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 13.42565 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480103 -0.290077 -0.257204 2 6 0 -1.480097 -0.290089 0.257216 3 6 0 -0.727218 0.758449 -0.102781 4 6 0 0.727210 0.758468 0.102746 5 1 0 1.036256 -1.156275 -0.754367 6 1 0 -1.036245 -1.156248 0.754441 7 1 0 -1.141430 1.651977 -0.566897 8 1 0 1.141409 1.652029 0.566809 9 6 0 -2.947053 -0.399764 0.027920 10 1 0 -3.206934 -1.380765 -0.394627 11 1 0 -3.502003 -0.294563 0.971549 12 1 0 -3.331990 0.362515 -0.661870 13 6 0 2.947057 -0.399743 -0.027905 14 1 0 3.206749 -1.380277 0.395853 15 1 0 3.501950 -0.295855 -0.971710 16 1 0 3.332223 0.363310 0.660898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004565 0.000000 3 C 2.448575 1.340096 0.000000 4 C 1.340096 2.448579 1.468878 0.000000 5 H 1.092919 2.847036 2.683389 2.120470 0.000000 6 H 2.847048 1.092918 2.120470 2.683396 2.563545 7 H 3.277181 2.136698 1.088746 2.176832 3.558616 8 H 2.136700 3.277189 2.176833 1.088746 3.105341 9 C 4.437684 1.488813 2.507231 3.853221 4.129290 10 H 4.814229 2.143931 3.287918 4.505684 4.264325 11 H 5.131396 2.144387 3.156335 4.444090 4.931240 12 H 4.872973 2.167976 2.693359 4.149521 4.625673 13 C 1.488812 4.437681 3.853221 2.507238 2.179737 14 H 2.143905 4.813965 4.505428 3.287591 2.466622 15 H 2.144393 5.131383 4.444374 3.156776 2.620536 16 H 2.167989 4.873225 4.149507 2.693283 3.095736 6 7 8 9 10 6 H 0.000000 7 H 3.105338 0.000000 8 H 3.558624 2.548851 0.000000 9 C 2.179746 2.797092 4.606059 0.000000 10 H 2.466304 3.673351 5.387976 1.099295 0.000000 11 H 2.620992 3.424637 5.051169 1.099760 1.770124 12 H 3.095646 2.543676 4.814956 1.097750 1.768074 13 C 4.129293 4.606061 2.797109 5.894375 6.242475 14 H 4.264008 5.387774 3.672838 6.242280 6.462212 15 H 4.931033 5.051624 3.425412 6.526845 6.820497 16 H 4.626156 4.814740 2.543485 6.357063 6.849563 11 12 13 14 15 11 H 0.000000 12 H 1.768817 0.000000 13 C 6.526894 6.356838 0.000000 14 H 6.820377 6.849176 1.099299 0.000000 15 H 7.268536 6.872568 1.099758 1.770126 0.000000 16 H 6.872841 6.794222 1.097749 1.768075 1.768817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0822669 1.4313252 1.3343950 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 135.0836081178 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001123 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.164013678010E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.50D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.29D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.82D-06 Max=4.21D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=6.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.11D-08 Max=9.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-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 0.000646894 -0.000638619 0.000529224 2 6 -0.000646944 -0.000638398 -0.000528952 3 6 -0.000008388 -0.000897302 0.000092301 4 6 0.000008408 -0.000897266 -0.000092782 5 1 0.000119402 -0.000098232 0.000138767 6 1 -0.000119395 -0.000098213 -0.000138671 7 1 0.000018847 -0.000042393 0.000070485 8 1 -0.000018849 -0.000042380 -0.000070592 9 6 -0.000880350 0.001220393 0.000178134 10 1 -0.000178547 0.000221323 -0.000045782 11 1 -0.000005696 0.000057543 0.000039965 12 1 -0.000014773 0.000177118 0.000143291 13 6 0.000880267 0.001220390 -0.000177965 14 1 0.000178640 0.000221228 0.000045442 15 1 0.000005856 0.000057890 -0.000039870 16 1 0.000014628 0.000176918 -0.000142993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220393 RMS 0.000428471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 15 Maximum DWI gradient std dev = 0.018143849 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 13.61212 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484978 -0.295146 -0.253039 2 6 0 -1.484973 -0.295157 0.253054 3 6 0 -0.727154 0.751395 -0.102042 4 6 0 0.727146 0.751414 0.102003 5 1 0 1.045883 -1.167897 -0.742440 6 1 0 -1.045872 -1.167866 0.742522 7 1 0 -1.139927 1.648922 -0.560546 8 1 0 1.139906 1.648977 0.560448 9 6 0 -2.954101 -0.389952 0.029477 10 1 0 -3.225050 -1.364266 -0.401353 11 1 0 -3.503266 -0.288959 0.976976 12 1 0 -3.335653 0.382606 -0.650722 13 6 0 2.954105 -0.389932 -0.029461 14 1 0 3.224873 -1.363779 0.402547 15 1 0 3.503225 -0.290221 -0.977118 16 1 0 3.335868 0.383375 0.649766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012763 0.000000 3 C 2.451852 1.340020 0.000000 4 C 1.340020 2.451856 1.468544 0.000000 5 H 1.092708 2.856207 2.690251 2.120951 0.000000 6 H 2.856219 1.092707 2.120950 2.690258 2.565258 7 H 3.280867 2.135519 1.089111 2.174961 3.570059 8 H 2.135521 3.280875 2.174962 1.089110 3.105018 9 C 4.449071 1.489063 2.505846 3.854809 4.147400 10 H 4.832120 2.144554 3.287111 4.511022 4.289029 11 H 5.137660 2.144203 3.154903 4.443460 4.942031 12 H 4.884259 2.168222 2.690971 4.148367 4.648691 13 C 1.489062 4.449069 3.854810 2.505853 2.180569 14 H 2.144529 4.831869 4.510774 3.286793 2.469284 15 H 2.144209 5.137652 4.443740 3.155332 2.619908 16 H 2.168234 4.884495 4.148349 2.690897 3.096565 6 7 8 9 10 6 H 0.000000 7 H 3.105016 0.000000 8 H 3.570067 2.540525 0.000000 9 C 2.180578 2.792196 4.604352 0.000000 10 H 2.468975 3.667749 5.390504 1.099234 0.000000 11 H 2.620349 3.421217 5.048578 1.099788 1.770163 12 H 3.096479 2.536316 4.806376 1.097770 1.768044 13 C 4.147404 4.604354 2.792214 5.908500 6.266545 14 H 4.288733 5.390306 3.667249 6.266358 6.499828 15 H 4.941832 5.049026 3.421969 6.536072 6.837745 16 H 4.649150 4.806163 2.536133 6.367613 6.870571 11 12 13 14 15 11 H 0.000000 12 H 1.768754 0.000000 13 C 6.536111 6.367404 0.000000 14 H 6.837621 6.870206 1.099238 0.000000 15 H 7.273884 6.879642 1.099786 1.770165 0.000000 16 H 6.879887 6.797092 1.097768 1.768046 1.768755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2561384 1.4249567 1.3299116 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 135.0373008545 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001122 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.162196812881E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.37D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.29D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.82D-06 Max=4.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=6.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.47D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.11D-08 Max=9.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-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 0.000577644 -0.000566007 0.000478914 2 6 -0.000577694 -0.000565795 -0.000478653 3 6 -0.000010842 -0.000795878 0.000091294 4 6 0.000010865 -0.000795845 -0.000091771 5 1 0.000109009 -0.000083436 0.000127521 6 1 -0.000109000 -0.000083422 -0.000127428 7 1 0.000016726 -0.000038765 0.000066182 8 1 -0.000016729 -0.000038756 -0.000066288 9 6 -0.000761460 0.001080227 0.000155645 10 1 -0.000152974 0.000207961 -0.000041513 11 1 -0.000002970 0.000042913 0.000031966 12 1 -0.000006555 0.000152827 0.000137833 13 6 0.000761360 0.001080222 -0.000155480 14 1 0.000153065 0.000207840 0.000041188 15 1 0.000003115 0.000043260 -0.000031901 16 1 0.000006440 0.000152654 -0.000137510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080227 RMS 0.000379183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.021321976 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18648 NET REACTION COORDINATE UP TO THIS POINT = 13.79860 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489838 -0.300210 -0.248807 2 6 0 -1.489833 -0.300219 0.248824 3 6 0 -0.727099 0.744373 -0.101220 4 6 0 0.727091 0.744393 0.101177 5 1 0 1.055557 -1.179514 -0.730235 6 1 0 -1.055546 -1.179478 0.730326 7 1 0 -1.138483 1.645944 -0.553880 8 1 0 1.138462 1.646002 0.553772 9 6 0 -2.960969 -0.380172 0.031041 10 1 0 -3.242826 -1.347333 -0.408672 11 1 0 -3.504405 -0.284249 0.982393 12 1 0 -3.339077 0.402983 -0.638921 13 6 0 2.960973 -0.380151 -0.031023 14 1 0 3.242657 -1.346848 0.409831 15 1 0 3.504375 -0.285476 -0.982516 16 1 0 3.339274 0.403724 0.637985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.020940 0.000000 3 C 2.455147 1.339950 0.000000 4 C 1.339950 2.455151 1.468207 0.000000 5 H 1.092497 2.865437 2.697195 2.121451 0.000000 6 H 2.865449 1.092496 2.121450 2.697203 2.567098 7 H 3.284609 2.134322 1.089480 2.173076 3.581637 8 H 2.134324 3.284616 2.173077 1.089480 3.104688 9 C 4.460313 1.489316 2.504450 3.856339 4.165449 10 H 4.849756 2.145165 3.286129 4.516138 4.313659 11 H 5.143790 2.144033 3.153682 4.442995 4.952559 12 H 4.895416 2.168476 2.688513 4.147051 4.671771 13 C 1.489314 4.460312 3.856339 2.504457 2.181396 14 H 2.145141 4.849518 4.515899 3.285822 2.472076 15 H 2.144039 5.143786 4.443269 3.154097 2.619096 16 H 2.168487 4.895637 4.147030 2.688442 3.097424 6 7 8 9 10 6 H 0.000000 7 H 3.104686 0.000000 8 H 3.581645 2.532068 0.000000 9 C 2.181404 2.787245 4.602603 0.000000 10 H 2.471777 3.661837 5.392776 1.099178 0.000000 11 H 2.619520 3.418094 5.046364 1.099815 1.770207 12 H 3.097343 2.528795 4.797496 1.097792 1.768017 13 C 4.165453 4.602605 2.787262 5.922267 6.290085 14 H 4.313384 5.392581 3.661353 6.289906 6.536929 15 H 4.952368 5.046804 3.418820 6.544993 6.854309 16 H 4.672205 4.797286 2.528621 6.377768 6.890989 11 12 13 14 15 11 H 0.000000 12 H 1.768694 0.000000 13 C 6.545022 6.377575 0.000000 14 H 6.854181 6.890647 1.099182 0.000000 15 H 7.279001 6.886572 1.099813 1.770208 0.000000 16 H 6.886789 6.799328 1.097790 1.768018 1.768694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4304021 1.4187682 1.3255179 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 134.9918062190 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001118 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.160595689327E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.24D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.82D-06 Max=4.25D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-07 Max=1.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.10D-08 Max=9.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-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 0.000507430 -0.000492722 0.000427523 2 6 -0.000507481 -0.000492521 -0.000427275 3 6 -0.000013134 -0.000693004 0.000089014 4 6 0.000013160 -0.000692975 -0.000089485 5 1 0.000098269 -0.000068503 0.000115934 6 1 -0.000098259 -0.000068495 -0.000115842 7 1 0.000014657 -0.000035186 0.000061519 8 1 -0.000014662 -0.000035180 -0.000061624 9 6 -0.000646792 0.000938601 0.000132618 10 1 -0.000127522 0.000194740 -0.000036861 11 1 -0.000000419 0.000028415 0.000023363 12 1 0.000001313 0.000127514 0.000132807 13 6 0.000646670 0.000938594 -0.000132458 14 1 0.000127611 0.000194588 0.000036557 15 1 0.000000553 0.000028760 -0.000023334 16 1 -0.000001396 0.000127375 -0.000132456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938601 RMS 0.000329884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 23 Maximum DWI gradient std dev = 0.025714060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 13.98508 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494667 -0.305259 -0.244498 2 6 0 -1.494662 -0.305266 0.244518 3 6 0 -0.727055 0.737410 -0.100303 4 6 0 0.727047 0.737429 0.100255 5 1 0 1.065243 -1.191121 -0.717714 6 1 0 -1.065233 -1.191080 0.717816 7 1 0 -1.137112 1.643075 -0.546853 8 1 0 1.137091 1.643137 0.546732 9 6 0 -2.967640 -0.370449 0.032611 10 1 0 -3.260194 -1.329902 -0.416769 11 1 0 -3.505419 -0.280685 0.987801 12 1 0 -3.342283 0.423713 -0.626290 13 6 0 2.967644 -0.370429 -0.032591 14 1 0 3.260035 -1.329419 0.417890 15 1 0 3.505400 -0.281873 -0.987904 16 1 0 3.342462 0.424422 0.625377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.029064 0.000000 3 C 2.458455 1.339886 0.000000 4 C 1.339886 2.458459 1.467868 0.000000 5 H 1.092287 2.874673 2.704211 2.121970 0.000000 6 H 2.874685 1.092285 2.121970 2.704218 2.568982 7 H 3.288417 2.133107 1.089855 2.171183 3.593359 8 H 2.133108 3.288424 2.171184 1.089854 3.104352 9 C 4.471378 1.489569 2.503046 3.857808 4.183376 10 H 4.867060 2.145759 3.284923 4.520981 4.338114 11 H 5.149760 2.143879 3.152744 4.442754 4.962724 12 H 4.906450 2.168737 2.685980 4.145569 4.694926 13 C 1.489568 4.471377 3.857809 2.503052 2.182215 14 H 2.145737 4.866836 4.520751 3.284628 2.475043 15 H 2.143885 5.149760 4.443022 3.153143 2.618034 16 H 2.168747 4.906656 4.145545 2.685911 3.098323 6 7 8 9 10 6 H 0.000000 7 H 3.104350 0.000000 8 H 3.593367 2.523475 0.000000 9 C 2.182222 2.782246 4.600834 0.000000 10 H 2.474755 3.655543 5.394758 1.099127 0.000000 11 H 2.618439 3.415390 5.044654 1.099841 1.770256 12 H 3.098247 2.521098 4.788296 1.097817 1.767993 13 C 4.183380 4.600835 2.782262 5.935642 6.313015 14 H 4.337861 5.394567 3.655075 6.312844 6.573435 15 H 4.962541 5.045083 3.416087 6.553590 6.870067 16 H 4.695334 4.788092 2.520934 6.387533 6.910774 11 12 13 14 15 11 H 0.000000 12 H 1.768637 0.000000 13 C 6.553610 6.387357 0.000000 14 H 6.869936 6.910455 1.099130 0.000000 15 H 7.283886 6.893430 1.099839 1.770258 0.000000 16 H 6.893620 6.800918 1.097815 1.767994 1.768637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6044264 1.4127735 1.3212220 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 134.9472289535 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001111 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.159210133365E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.20D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.82D-06 Max=4.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-07 Max=9.97D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.09D-08 Max=9.20D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.08D-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 0.000436339 -0.000419020 0.000375260 2 6 -0.000436394 -0.000418832 -0.000375028 3 6 -0.000015251 -0.000588855 0.000085478 4 6 0.000015281 -0.000588831 -0.000085942 5 1 0.000087198 -0.000053453 0.000104052 6 1 -0.000087185 -0.000053450 -0.000103961 7 1 0.000012656 -0.000031692 0.000056528 8 1 -0.000012661 -0.000031692 -0.000056632 9 6 -0.000536942 0.000795936 0.000109023 10 1 -0.000102179 0.000182068 -0.000031560 11 1 0.000002082 0.000014128 0.000013770 12 1 0.000008989 0.000100757 0.000128494 13 6 0.000536791 0.000795926 -0.000108870 14 1 0.000102268 0.000181876 0.000031281 15 1 -0.000001957 0.000014471 -0.000013786 16 1 -0.000009036 0.000100662 -0.000128108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795936 RMS 0.000280761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 23 Maximum DWI gradient std dev = 0.032107564 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 14.17154 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499438 -0.310283 -0.240101 2 6 0 -1.499434 -0.310287 0.240124 3 6 0 -0.727025 0.730547 -0.099274 4 6 0 0.727017 0.730567 0.099220 5 1 0 1.074885 -1.202708 -0.704820 6 1 0 -1.074874 -1.202662 0.704932 7 1 0 -1.135841 1.640366 -0.539393 8 1 0 1.135821 1.640431 0.539258 9 6 0 -2.974089 -0.360828 0.034186 10 1 0 -3.277053 -1.311881 -0.425917 11 1 0 -3.506302 -0.278646 0.993197 12 1 0 -3.345301 0.444890 -0.612567 13 6 0 2.974093 -0.360807 -0.034163 14 1 0 3.276904 -1.311403 0.426994 15 1 0 3.506292 -0.279789 -0.993278 16 1 0 3.345461 0.445565 0.611682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.037079 0.000000 3 C 2.461767 1.339829 0.000000 4 C 1.339828 2.461771 1.467528 0.000000 5 H 1.092077 2.883826 2.711279 2.122509 0.000000 6 H 2.883837 1.092076 2.122508 2.711286 2.570771 7 H 3.292310 2.131876 1.090232 2.169286 3.605238 8 H 2.131877 3.292316 2.169287 1.090232 3.104011 9 C 4.482213 1.489824 2.501641 3.859218 4.201081 10 H 4.883912 2.146330 3.283421 4.525477 4.362232 11 H 5.155527 2.143745 3.152197 4.442826 4.972366 12 H 4.917369 2.169009 2.683364 4.143915 4.718170 13 C 1.489822 4.482213 3.859219 2.501647 2.183019 14 H 2.146309 4.883703 4.525258 3.283139 2.478247 15 H 2.143752 5.155532 4.443084 3.152577 2.616626 16 H 2.169018 4.917558 4.143889 2.683299 3.099274 6 7 8 9 10 6 H 0.000000 7 H 3.104009 0.000000 8 H 3.605246 2.514744 0.000000 9 C 2.183026 2.777215 4.599075 0.000000 10 H 2.477971 3.648758 5.396403 1.099084 0.000000 11 H 2.617010 3.413287 5.043632 1.099867 1.770315 12 H 3.099205 2.513211 4.778752 1.097847 1.767977 13 C 4.201086 4.599077 2.777231 5.948575 6.335207 14 H 4.362001 5.396218 3.648310 6.335046 6.609222 15 H 4.972193 5.044047 3.413949 6.561829 6.884831 16 H 4.718550 4.778556 2.513058 6.396913 6.929858 11 12 13 14 15 11 H 0.000000 12 H 1.768588 0.000000 13 C 6.561840 6.396753 0.000000 14 H 6.884698 6.929564 1.099087 0.000000 15 H 7.288523 6.900321 1.099865 1.770316 0.000000 16 H 6.900485 6.801845 1.097846 1.767977 1.768587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7772356 1.4069974 1.3170380 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 134.9037469567 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001098 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.158039030244E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.82D-06 Max=4.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=9.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.09D-08 Max=9.04D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.08D-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 0.000364566 -0.000345240 0.000322403 2 6 -0.000364630 -0.000345061 -0.000322188 3 6 -0.000017145 -0.000483750 0.000080687 4 6 0.000017180 -0.000483733 -0.000081141 5 1 0.000075827 -0.000038315 0.000091948 6 1 -0.000075812 -0.000038321 -0.000091859 7 1 0.000010747 -0.000028362 0.000051262 8 1 -0.000010754 -0.000028367 -0.000051365 9 6 -0.000432924 0.000652892 0.000084792 10 1 -0.000076902 0.000170681 -0.000025128 11 1 0.000004775 0.000000178 0.000002463 12 1 0.000016741 0.000071801 0.000125393 13 6 0.000432733 0.000652878 -0.000084651 14 1 0.000076996 0.000170430 0.000024883 15 1 -0.000004651 0.000000521 -0.000002543 16 1 -0.000016748 0.000071768 -0.000124959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652892 RMS 0.000232159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 23 Maximum DWI gradient std dev = 0.042048407 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18646 NET REACTION COORDINATE UP TO THIS POINT = 14.35800 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504105 -0.315259 -0.235597 2 6 0 -1.504101 -0.315260 0.235624 3 6 0 -0.727012 0.723857 -0.098104 4 6 0 0.727005 0.723878 0.098043 5 1 0 1.084380 -1.214256 -0.691465 6 1 0 -1.084370 -1.214204 0.691591 7 1 0 -1.134713 1.637901 -0.531393 8 1 0 1.134693 1.637970 0.531241 9 6 0 -2.980270 -0.351382 0.035762 10 1 0 -3.293232 -1.293142 -0.436532 11 1 0 -3.507037 -0.278725 0.998573 12 1 0 -3.348179 0.466644 -0.597348 13 6 0 2.980274 -0.351361 -0.035736 14 1 0 3.293094 -1.292669 0.437558 15 1 0 3.507036 -0.279815 -0.998630 16 1 0 3.348320 0.467279 0.596497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.044890 0.000000 3 C 2.465066 1.339779 0.000000 4 C 1.339779 2.465070 1.467187 0.000000 5 H 1.091871 2.892736 2.718364 2.123065 0.000000 6 H 2.892747 1.091870 2.123065 2.718371 2.572221 7 H 3.296314 2.130634 1.090612 2.167399 3.617291 8 H 2.130636 3.296321 2.167400 1.090612 3.103665 9 C 4.492724 1.490076 2.500246 3.860564 4.218388 10 H 4.900110 2.146867 3.281509 4.529508 4.385739 11 H 5.161013 2.143636 3.152207 4.443341 4.981221 12 H 4.928174 2.169295 2.680657 4.142084 4.741505 13 C 1.490075 4.492723 3.860564 2.500252 2.183800 14 H 2.146847 4.899917 4.529301 3.281242 2.481786 15 H 2.143643 5.161021 4.443587 3.152565 2.614726 16 H 2.169303 4.928346 4.142057 2.680596 3.100296 6 7 8 9 10 6 H 0.000000 7 H 3.103663 0.000000 8 H 3.617298 2.505871 0.000000 9 C 2.183807 2.772182 4.597384 0.000000 10 H 2.481525 3.641321 5.397640 1.099054 0.000000 11 H 2.615085 3.412063 5.043587 1.099894 1.770390 12 H 3.100233 2.505120 4.768842 1.097885 1.767973 13 C 4.218393 4.597386 2.772196 5.960973 6.356451 14 H 4.385531 5.397461 3.640896 6.356301 6.644075 15 H 4.981058 5.043984 3.412685 6.569645 6.898292 16 H 4.741853 4.768656 2.504980 6.405911 6.948126 11 12 13 14 15 11 H 0.000000 12 H 1.768552 0.000000 13 C 6.569648 6.405768 0.000000 14 H 6.898159 6.947858 1.099056 0.000000 15 H 7.292876 6.907402 1.099892 1.770391 0.000000 16 H 6.907540 6.802086 1.097884 1.767973 1.768551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9471907 1.4014854 1.3129921 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 134.8616808346 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001076 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.157079637236E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=7.26D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.83D-06 Max=4.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.08D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.08D-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 0.000292543 -0.000271917 0.000269412 2 6 -0.000292621 -0.000271751 -0.000269214 3 6 -0.000018729 -0.000378304 0.000074656 4 6 0.000018772 -0.000378294 -0.000075098 5 1 0.000064219 -0.000023134 0.000079734 6 1 -0.000064200 -0.000023149 -0.000079644 7 1 0.000008988 -0.000025339 0.000045802 8 1 -0.000008997 -0.000025353 -0.000045906 9 6 -0.000336638 0.000510626 0.000059867 10 1 -0.000051579 0.000161976 -0.000016663 11 1 0.000008156 -0.000013218 -0.000012009 12 1 0.000025063 0.000039215 0.000124425 13 6 0.000336382 0.000510607 -0.000059742 14 1 0.000051684 0.000161639 0.000016468 15 1 -0.000008022 -0.000012875 0.000011836 16 1 -0.000025021 0.000039273 -0.000123923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510626 RMS 0.000184793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 23 Maximum DWI gradient std dev = 0.058890896 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 14.54443 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508579 -0.320144 -0.230962 2 6 0 -1.508575 -0.320143 0.230995 3 6 0 -0.727023 0.717481 -0.096746 4 6 0 0.727016 0.717502 0.096676 5 1 0 1.093534 -1.225719 -0.677524 6 1 0 -1.093524 -1.225659 0.677666 7 1 0 -1.133804 1.635832 -0.522678 8 1 0 1.133784 1.635906 0.522506 9 6 0 -2.986094 -0.342258 0.037333 10 1 0 -3.308419 -1.273500 -0.449282 11 1 0 -3.507582 -0.281912 1.003898 12 1 0 -3.350998 0.489142 -0.579990 13 6 0 2.986097 -0.342237 -0.037303 14 1 0 3.308294 -1.273037 0.450248 15 1 0 3.507589 -0.282937 -1.003928 16 1 0 3.351120 0.489729 0.579183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052314 0.000000 3 C 2.468319 1.339739 0.000000 4 C 1.339739 2.468322 1.466847 0.000000 5 H 1.091670 2.901110 2.725391 2.123636 0.000000 6 H 2.901120 1.091669 2.123636 2.725397 2.572889 7 H 3.300474 2.129393 1.090989 2.165543 3.629529 8 H 2.129394 3.300480 2.165544 1.090989 3.103319 9 C 4.502727 1.490321 2.498884 3.861838 4.234960 10 H 4.915284 2.147348 3.279007 4.532868 4.408125 11 H 5.166063 2.143565 3.153048 4.444513 4.988809 12 H 4.938851 2.169599 2.677855 4.140075 4.764884 13 C 1.490320 4.502727 3.861839 2.498889 2.184541 14 H 2.147330 4.915110 4.532676 3.278759 2.485814 15 H 2.143572 5.166073 4.444744 3.153378 2.612094 16 H 2.169606 4.939004 4.140049 2.677801 3.101414 6 7 8 9 10 6 H 0.000000 7 H 3.103317 0.000000 8 H 3.629535 2.496871 0.000000 9 C 2.184547 2.767206 4.595859 0.000000 10 H 2.485570 3.632981 5.398350 1.099045 0.000000 11 H 2.612425 3.412184 5.045002 1.099927 1.770493 12 H 3.101359 2.496825 4.758554 1.097938 1.767994 13 C 4.234964 4.595860 2.767219 5.972657 6.376356 14 H 4.407943 5.398179 3.632584 6.376219 6.677577 15 H 4.988659 5.045374 3.412757 6.576903 6.909906 16 H 4.765198 4.758381 2.496700 6.414521 6.965355 11 12 13 14 15 11 H 0.000000 12 H 1.768543 0.000000 13 C 6.576900 6.414396 0.000000 14 H 6.909777 6.965116 1.099048 0.000000 15 H 7.296848 6.914914 1.099924 1.770493 0.000000 16 H 6.915028 6.801623 1.097936 1.767994 1.768541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1112452 1.3963270 1.3091367 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 134.8216564439 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.001037 0.000000 Rot= 1.000000 -0.000001 -0.000069 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) = 0.156326171698E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.51D-02 Max=7.29D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.83D-06 Max=4.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.08D-08 Max=8.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.08D-09 Max=1.36D-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 0.000221215 -0.000200001 0.000217044 2 6 -0.000221323 -0.000199853 -0.000216873 3 6 -0.000019825 -0.000273807 0.000067393 4 6 0.000019880 -0.000273813 -0.000067816 5 1 0.000052482 -0.000008021 0.000067592 6 1 -0.000052458 -0.000008053 -0.000067504 7 1 0.000007486 -0.000022900 0.000040299 8 1 -0.000007498 -0.000022927 -0.000040402 9 6 -0.000252001 0.000371365 0.000034267 10 1 -0.000025944 0.000158814 -0.000004327 11 1 0.000013369 -0.000025631 -0.000032793 12 1 0.000034879 0.000000117 0.000127388 13 6 0.000251638 0.000371340 -0.000034164 14 1 0.000026073 0.000158337 0.000004211 15 1 -0.000013201 -0.000025288 0.000032467 16 1 -0.000034772 0.000000322 -0.000126784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371365 RMS 0.000140402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.090559463 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18636 NET REACTION COORDINATE UP TO THIS POINT = 14.73079 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512670 -0.324840 -0.226175 2 6 0 -1.512666 -0.324834 0.226212 3 6 0 -0.727069 0.711703 -0.095125 4 6 0 0.727062 0.711726 0.095044 5 1 0 1.101935 -1.236959 -0.662829 6 1 0 -1.101925 -1.236891 0.662991 7 1 0 -1.133261 1.634451 -0.512976 8 1 0 1.133242 1.634531 0.512778 9 6 0 -2.991368 -0.333764 0.038877 10 1 0 -3.321991 -1.252737 -0.465253 11 1 0 -3.507841 -0.289917 1.009073 12 1 0 -3.353897 0.512531 -0.559455 13 6 0 2.991372 -0.333743 -0.038842 14 1 0 3.321882 -1.252289 0.466144 15 1 0 3.507854 -0.290861 -1.009073 16 1 0 3.353999 0.513061 0.558705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.058972 0.000000 3 C 2.471442 1.339712 0.000000 4 C 1.339712 2.471445 1.466514 0.000000 5 H 1.091482 2.908351 2.732184 2.124211 0.000000 6 H 2.908360 1.091481 2.124211 2.732190 2.571925 7 H 3.304849 2.128178 1.091354 2.163773 3.641916 8 H 2.128180 3.304854 2.163774 1.091354 3.102981 9 C 4.511839 1.490548 2.497600 3.863020 4.250092 10 H 4.928702 2.147740 3.275613 4.535182 4.428364 11 H 5.170357 2.143552 3.155184 4.446700 4.994215 12 H 4.949317 2.169927 2.674976 4.137907 4.788094 13 C 1.490548 4.511839 3.863021 2.497605 2.185207 14 H 2.147723 4.928549 4.535008 3.275387 2.490578 15 H 2.143559 5.170368 4.446910 3.155480 2.608339 16 H 2.169932 4.949449 4.137882 2.674929 3.102661 6 7 8 9 10 6 H 0.000000 7 H 3.102979 0.000000 8 H 3.641922 2.487812 0.000000 9 C 2.185212 2.762421 4.594690 0.000000 10 H 2.490357 3.623351 5.398330 1.099077 0.000000 11 H 2.608633 3.414447 5.048709 1.099976 1.770650 12 H 3.102616 2.488390 4.747945 1.098018 1.768068 13 C 4.250097 4.594691 2.762432 5.983245 6.394132 14 H 4.428211 5.398170 3.622989 6.394011 6.708841 15 H 4.994079 5.049048 3.414959 6.583306 6.918651 16 H 4.788367 4.747791 2.488285 6.422695 6.981072 11 12 13 14 15 11 H 0.000000 12 H 1.768587 0.000000 13 C 6.583298 6.422589 0.000000 14 H 6.918530 6.980864 1.099079 0.000000 15 H 7.300198 6.923237 1.099973 1.770648 0.000000 16 H 6.923327 6.800452 1.098015 1.768066 1.768584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2631069 1.3917127 1.3055873 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 134.7850129921 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000959 0.000000 Rot= 1.000000 -0.000002 -0.000069 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) = 0.155766728809E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=1.52D-02 Max=7.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.84D-06 Max=4.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.44D-07 Max=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.07D-08 Max=8.57D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=1.23D-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 0.000152858 -0.000131464 0.000166681 2 6 -0.000153020 -0.000131339 -0.000166537 3 6 -0.000020019 -0.000173229 0.000058936 4 6 0.000020092 -0.000173251 -0.000059336 5 1 0.000040788 0.000006629 0.000055837 6 1 -0.000040759 0.000006579 -0.000055749 7 1 0.000006466 -0.000021570 0.000035026 8 1 -0.000006483 -0.000021614 -0.000035131 9 6 -0.000187548 0.000239826 0.000008533 10 1 0.000000536 0.000167227 0.000015800 11 1 0.000023206 -0.000036047 -0.000067021 12 1 0.000047876 -0.000051401 0.000137802 13 6 0.000186996 0.000239792 -0.000008462 14 1 -0.000000357 0.000166508 -0.000015778 15 1 -0.000022956 -0.000035699 0.000066428 16 1 -0.000047677 -0.000050948 -0.000137031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239826 RMS 0.000104021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000149 at pt 13 Maximum DWI gradient std dev = 0.156210942 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18616 NET REACTION COORDINATE UP TO THIS POINT = 14.91695 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515971 -0.329098 -0.221260 2 6 0 -1.515967 -0.329088 0.221304 3 6 0 -0.727170 0.707131 -0.093125 4 6 0 0.727163 0.707154 0.093030 5 1 0 1.108701 -1.247575 -0.647296 6 1 0 -1.108690 -1.247495 0.647482 7 1 0 -1.133361 1.634308 -0.501935 8 1 0 1.133343 1.634396 0.501704 9 6 0 -2.995675 -0.326586 0.040336 10 1 0 -3.332676 -1.230818 -0.485967 11 1 0 -3.507599 -0.305503 1.013799 12 1 0 -3.357089 0.536593 -0.534312 13 6 0 2.995678 -0.326565 -0.040294 14 1 0 3.332586 -1.230391 0.486766 15 1 0 3.507614 -0.306345 -1.013766 16 1 0 3.357169 0.537054 0.533638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.064067 0.000000 3 C 2.474241 1.339707 0.000000 4 C 1.339707 2.474244 1.466199 0.000000 5 H 1.091318 2.913240 2.738321 2.124763 0.000000 6 H 2.913247 1.091318 2.124763 2.738326 2.567736 7 H 3.309487 2.127060 1.091684 2.162209 3.654206 8 H 2.127061 3.309492 2.162210 1.091684 3.102671 9 C 4.519224 1.490735 2.496496 3.864054 4.262271 10 H 4.938881 2.147971 3.270876 4.535776 4.444337 11 H 5.173217 2.143642 3.159350 4.450449 4.995694 12 H 4.959247 2.170274 2.672116 4.135670 4.810332 13 C 1.490734 4.519224 3.864055 2.496500 2.185725 14 H 2.147957 4.938753 4.535624 3.270679 2.496409 15 H 2.143648 5.173228 4.450630 3.159602 2.602884 16 H 2.170277 4.959356 4.135648 2.672078 3.104048 6 7 8 9 10 6 H 0.000000 7 H 3.102669 0.000000 8 H 3.654211 2.478959 0.000000 9 C 2.185729 2.758147 4.594246 0.000000 10 H 2.496216 3.611951 5.397246 1.099181 0.000000 11 H 2.603133 3.420135 5.056065 1.100065 1.770905 12 H 3.104014 2.480119 4.737350 1.098143 1.768241 13 C 4.262275 4.594247 2.758156 5.991896 6.408148 14 H 4.444216 5.397103 3.611634 6.408046 6.735869 15 H 4.995575 5.056358 3.420568 6.588194 6.922629 16 H 4.810559 4.737219 2.480037 6.430229 6.994211 11 12 13 14 15 11 H 0.000000 12 H 1.768737 0.000000 13 C 6.588184 6.430144 0.000000 14 H 6.922522 6.994039 1.099182 0.000000 15 H 7.302345 6.932862 1.100061 1.770902 0.000000 16 H 6.932929 6.798660 1.098140 1.768237 1.768732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3892205 1.3880552 1.3026049 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 134.7547536369 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000801 0.000000 Rot= 1.000000 -0.000002 -0.000068 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) = 0.155376838018E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=1.52D-02 Max=7.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.57D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.95D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.85D-06 Max=4.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.44D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.07D-08 Max=8.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=1.22D-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 0.000092900 -0.000070787 0.000120773 2 6 -0.000093163 -0.000070699 -0.000120653 3 6 -0.000018518 -0.000083848 0.000049494 4 6 0.000018623 -0.000083899 -0.000049861 5 1 0.000029358 0.000019430 0.000044933 6 1 -0.000029318 0.000019349 -0.000044843 7 1 0.000006301 -0.000022094 0.000030425 8 1 -0.000006327 -0.000022169 -0.000030529 9 6 -0.000160237 0.000126214 -0.000014308 10 1 0.000028275 0.000197626 0.000050838 11 1 0.000043926 -0.000041760 -0.000128607 12 1 0.000066046 -0.000124749 0.000160552 13 6 0.000159349 0.000126178 0.000014341 14 1 -0.000028000 0.000196484 -0.000050570 15 1 -0.000043506 -0.000041410 0.000127533 16 1 -0.000065710 -0.000123870 -0.000159517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197626 RMS 0.000089465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 19 Maximum DWI gradient std dev = 0.290925288 at pt 184 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18561 NET REACTION COORDINATE UP TO THIS POINT = 15.10256 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517813 -0.332450 -0.216421 2 6 0 -1.517810 -0.332434 0.216474 3 6 0 -0.727346 0.704732 -0.090672 4 6 0 0.727339 0.704756 0.090559 5 1 0 1.112384 -1.256666 -0.631355 6 1 0 -1.112373 -1.256573 0.631570 7 1 0 -1.134466 1.636136 -0.489489 8 1 0 1.134448 1.636232 0.489220 9 6 0 -2.998323 -0.321887 0.041581 10 1 0 -3.338573 -1.208625 -0.512068 11 1 0 -3.506501 -0.331107 1.017343 12 1 0 -3.360736 0.559735 -0.504005 13 6 0 2.998327 -0.321866 -0.041531 14 1 0 3.338506 -1.208228 0.512760 15 1 0 3.506516 -0.331826 -1.017274 16 1 0 3.360795 0.560118 0.503424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066334 0.000000 3 C 2.476348 1.339733 0.000000 4 C 1.339733 2.476350 1.465931 0.000000 5 H 1.091200 2.913921 2.742995 2.125228 0.000000 6 H 2.913927 1.091199 2.125228 2.742999 2.558226 7 H 3.314285 2.126171 1.091932 2.161074 3.665618 8 H 2.126172 3.314288 2.161075 1.091932 3.102423 9 C 4.523513 1.490846 2.495751 3.864836 4.269024 10 H 4.943640 2.147944 3.264508 4.533853 4.452814 11 H 5.173578 2.143895 3.166127 4.456157 4.990887 12 H 4.967791 2.170584 2.669571 4.133630 4.829527 13 C 1.490845 4.523513 3.864836 2.495754 2.185983 14 H 2.147932 4.943541 4.533729 3.264346 2.503391 15 H 2.143899 5.173585 4.456302 3.166326 2.595406 16 H 2.170584 4.967874 4.133614 2.669545 3.105444 6 7 8 9 10 6 H 0.000000 7 H 3.102422 0.000000 8 H 3.665622 2.471000 0.000000 9 C 2.185986 2.754969 4.595042 0.000000 10 H 2.503233 3.598786 5.394785 1.099364 0.000000 11 H 2.595603 3.430326 5.068308 1.100200 1.771252 12 H 3.105421 2.472879 4.727793 1.098300 1.768517 13 C 4.269027 4.595042 2.754976 5.997226 6.415921 14 H 4.452726 5.394663 3.598524 6.415841 6.755268 15 H 4.990789 5.068544 3.430668 6.590463 6.919483 16 H 4.829702 4.727691 2.472821 6.436585 7.002943 11 12 13 14 15 11 H 0.000000 12 H 1.768995 0.000000 13 C 6.590454 6.436520 0.000000 14 H 6.919397 7.002810 1.099363 0.000000 15 H 7.302196 6.943880 1.100195 1.771247 0.000000 16 H 6.943929 6.796609 1.098297 1.768511 1.768989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4674104 1.3860207 1.3006358 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 134.7362295677 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15suets_irc.chk" B after Tr= 0.000000 0.000509 0.000000 Rot= 1.000000 -0.000002 -0.000062 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) = 0.155111697690E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=1.52D-02 Max=7.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.96D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.85D-06 Max=4.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.11D-06 Max=7.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.43D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=2.07D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.08D-09 Max=1.20D-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 0.000051100 -0.000026148 0.000082451 2 6 -0.000051492 -0.000026116 -0.000082353 3 6 -0.000015001 -0.000020456 0.000039835 4 6 0.000015137 -0.000020539 -0.000040150 5 1 0.000018756 0.000027024 0.000035305 6 1 -0.000018709 0.000026918 -0.000035218 7 1 0.000007148 -0.000024324 0.000026699 8 1 -0.000007181 -0.000024427 -0.000026801 9 6 -0.000181196 0.000046870 -0.000025138 10 1 0.000053492 0.000248996 0.000101956 11 1 0.000080349 -0.000037262 -0.000221369 12 1 0.000085529 -0.000214592 0.000189770 13 6 0.000179891 0.000046847 0.000025152 14 1 -0.000053094 0.000247339 -0.000101343 15 1 -0.000079680 -0.000036945 0.000219669 16 1 -0.000085050 -0.000213183 -0.000188467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248996 RMS 0.000106344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000483 at pt 35 Maximum DWI gradient std dev = 0.534833759 at pt 128 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18496 NET REACTION COORDINATE UP TO THIS POINT = 15.28752 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001218 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.083220 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06771 -15.28752 2 -0.06768 -15.10256 3 -0.06764 -14.91695 4 -0.06759 -14.73079 5 -0.06751 -14.54443 6 -0.06742 -14.35800 7 -0.06730 -14.17154 8 -0.06716 -13.98508 9 -0.06700 -13.79860 10 -0.06682 -13.61212 11 -0.06662 -13.42565 12 -0.06639 -13.23917 13 -0.06614 -13.05269 14 -0.06588 -12.86621 15 -0.06559 -12.67973 16 -0.06528 -12.49325 17 -0.06495 -12.30677 18 -0.06460 -12.12029 19 -0.06423 -11.93381 20 -0.06384 -11.74733 21 -0.06342 -11.56085 22 -0.06299 -11.37437 23 -0.06254 -11.18789 24 -0.06207 -11.00141 25 -0.06158 -10.81493 26 -0.06107 -10.62845 27 -0.06054 -10.44197 28 -0.05999 -10.25549 29 -0.05942 -10.06901 30 -0.05884 -9.88253 31 -0.05823 -9.69605 32 -0.05761 -9.50957 33 -0.05697 -9.32309 34 -0.05630 -9.13661 35 -0.05563 -8.95013 36 -0.05493 -8.76366 37 -0.05421 -8.57718 38 -0.05348 -8.39070 39 -0.05273 -8.20422 40 -0.05196 -8.01774 41 -0.05117 -7.83127 42 -0.05036 -7.64479 43 -0.04953 -7.45831 44 -0.04869 -7.27184 45 -0.04782 -7.08536 46 -0.04694 -6.89889 47 -0.04604 -6.71241 48 -0.04511 -6.52594 49 -0.04417 -6.33946 50 -0.04321 -6.15299 51 -0.04222 -5.96652 52 -0.04122 -5.78004 53 -0.04019 -5.59357 54 -0.03914 -5.40710 55 -0.03806 -5.22063 56 -0.03697 -5.03415 57 -0.03584 -4.84768 58 -0.03469 -4.66121 59 -0.03352 -4.47474 60 -0.03232 -4.28827 61 -0.03109 -4.10180 62 -0.02983 -3.91533 63 -0.02854 -3.72887 64 -0.02722 -3.54240 65 -0.02587 -3.35593 66 -0.02448 -3.16947 67 -0.02306 -2.98301 68 -0.02161 -2.79655 69 -0.02012 -2.61010 70 -0.01859 -2.42365 71 -0.01701 -2.23721 72 -0.01540 -2.05078 73 -0.01374 -1.86435 74 -0.01205 -1.67793 75 -0.01032 -1.49152 76 -0.00857 -1.30510 77 -0.00682 -1.11869 78 -0.00512 -0.93226 79 -0.00353 -0.74583 80 -0.00212 -0.55939 81 -0.00100 -0.37294 82 -0.00026 -0.18650 83 0.00000 0.00000 84 -0.00027 0.18651 85 -0.00110 0.37295 86 -0.00245 0.55941 87 -0.00427 0.74587 88 -0.00647 0.93232 89 -0.00897 1.11878 90 -0.01168 1.30524 91 -0.01452 1.49169 92 -0.01741 1.67813 93 -0.02030 1.86457 94 -0.02312 2.05101 95 -0.02583 2.23743 96 -0.02838 2.42384 97 -0.03076 2.61022 98 -0.03296 2.79657 99 -0.03497 2.98290 100 -0.03680 3.16923 101 -0.03849 3.35557 102 -0.04005 3.54195 103 -0.04150 3.72836 104 -0.04284 3.91480 105 -0.04409 4.10126 106 -0.04524 4.28773 107 -0.04629 4.47420 108 -0.04725 4.66068 109 -0.04811 4.84715 110 -0.04888 5.03363 111 -0.04955 5.22011 112 -0.05011 5.40658 113 -0.05058 5.59305 114 -0.05095 5.77951 115 -0.05122 5.96591 116 -0.05139 6.15205 117 -0.05147 6.33542 -------------------------------------------------------------------------- Total number of points: 116 Total number of gradient calculations: 117 Total number of Hessian calculations: 117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517813 -0.332450 -0.216421 2 6 0 -1.517810 -0.332434 0.216474 3 6 0 -0.727346 0.704732 -0.090672 4 6 0 0.727339 0.704756 0.090559 5 1 0 1.112384 -1.256666 -0.631355 6 1 0 -1.112373 -1.256573 0.631570 7 1 0 -1.134466 1.636136 -0.489489 8 1 0 1.134448 1.636232 0.489220 9 6 0 -2.998323 -0.321887 0.041581 10 1 0 -3.338573 -1.208625 -0.512068 11 1 0 -3.506501 -0.331107 1.017343 12 1 0 -3.360736 0.559735 -0.504005 13 6 0 2.998327 -0.321866 -0.041531 14 1 0 3.338506 -1.208228 0.512760 15 1 0 3.506516 -0.331826 -1.017274 16 1 0 3.360795 0.560118 0.503424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066334 0.000000 3 C 2.476348 1.339733 0.000000 4 C 1.339733 2.476350 1.465931 0.000000 5 H 1.091200 2.913921 2.742995 2.125228 0.000000 6 H 2.913927 1.091199 2.125228 2.742999 2.558226 7 H 3.314285 2.126171 1.091932 2.161074 3.665618 8 H 2.126172 3.314288 2.161075 1.091932 3.102423 9 C 4.523513 1.490846 2.495751 3.864836 4.269024 10 H 4.943640 2.147944 3.264508 4.533853 4.452814 11 H 5.173578 2.143895 3.166127 4.456157 4.990887 12 H 4.967791 2.170584 2.669571 4.133630 4.829527 13 C 1.490845 4.523513 3.864836 2.495754 2.185983 14 H 2.147932 4.943541 4.533729 3.264346 2.503391 15 H 2.143899 5.173585 4.456302 3.166326 2.595406 16 H 2.170584 4.967874 4.133614 2.669545 3.105444 6 7 8 9 10 6 H 0.000000 7 H 3.102422 0.000000 8 H 3.665622 2.471000 0.000000 9 C 2.185986 2.754969 4.595042 0.000000 10 H 2.503233 3.598786 5.394785 1.099364 0.000000 11 H 2.595603 3.430326 5.068308 1.100200 1.771252 12 H 3.105421 2.472879 4.727793 1.098300 1.768517 13 C 4.269027 4.595042 2.754976 5.997226 6.415921 14 H 4.452726 5.394663 3.598524 6.415841 6.755268 15 H 4.990789 5.068544 3.430668 6.590463 6.919483 16 H 4.829702 4.727691 2.472821 6.436585 7.002943 11 12 13 14 15 11 H 0.000000 12 H 1.768995 0.000000 13 C 6.590454 6.436520 0.000000 14 H 6.919397 7.002810 1.099363 0.000000 15 H 7.302196 6.943880 1.100195 1.771247 0.000000 16 H 6.943929 6.796609 1.098297 1.768511 1.768989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4674104 1.3860207 1.3006358 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.04084 -1.00186 -0.92759 -0.83043 -0.74896 Alpha occ. eigenvalues -- -0.67187 -0.59231 -0.55260 -0.52698 -0.51947 Alpha occ. eigenvalues -- -0.50671 -0.50208 -0.46337 -0.44349 -0.43255 Alpha occ. eigenvalues -- -0.38954 -0.33065 Alpha virt. eigenvalues -- 0.02973 0.07342 0.14908 0.16961 0.19657 Alpha virt. eigenvalues -- 0.20076 0.20351 0.21119 0.21129 0.21751 Alpha virt. eigenvalues -- 0.22153 0.22613 0.22755 0.24391 0.24495 Alpha virt. eigenvalues -- 0.24808 0.24994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093200 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.190538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863128 7 H 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852294 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852295 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.475988 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841858 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843537 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.475988 0.000000 0.000000 0.000000 14 H 0.000000 0.841854 0.000000 0.000000 15 H 0.000000 0.000000 0.839460 0.000000 16 H 0.000000 0.000000 0.000000 0.843539 Mulliken charges: 1 1 C -0.093200 2 C -0.093200 3 C -0.190538 4 C -0.190537 5 H 0.136872 6 H 0.136872 7 H 0.147706 8 H 0.147705 9 C -0.475988 10 H 0.158142 11 H 0.160544 12 H 0.156463 13 C -0.475988 14 H 0.158146 15 H 0.160540 16 H 0.156461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043672 2 C 0.043672 3 C -0.042833 4 C -0.042831 9 C -0.000840 13 C -0.000840 APT charges: 1 1 C -0.093200 2 C -0.093200 3 C -0.190538 4 C -0.190537 5 H 0.136872 6 H 0.136872 7 H 0.147706 8 H 0.147705 9 C -0.475988 10 H 0.158142 11 H 0.160544 12 H 0.156463 13 C -0.475988 14 H 0.158146 15 H 0.160540 16 H 0.156461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043672 2 C 0.043672 3 C -0.042833 4 C -0.042831 9 C -0.000840 13 C -0.000840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3364 Z= 0.0001 Tot= 0.3364 N-N= 1.347362295677D+02 E-N=-2.275888147336D+02 KE=-2.089001798070D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.029 -0.001 39.089 -3.894 -0.002 16.187 This type of calculation cannot be archived. MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:07:21 2018.