Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\T S_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45879 0.68649 -0.25332 H -1.98815 1.23995 0.51215 H -1.29744 1.24018 -1.1704 C -1.4542 -0.69525 -0.2547 H -1.28808 -1.24604 -1.17263 H -1.97999 -1.254 0.50932 C 1.25789 0.70934 -0.28525 C 0.375 1.41138 0.50946 C 0.38428 -1.40913 0.50995 C 1.26261 -0.70175 -0.28488 H 1.84222 1.22839 -1.04454 H 0.25801 2.48143 0.40038 H 0.27399 -2.47991 0.40139 H 1.85063 -1.21729 -1.04372 H 0.06703 -1.03985 1.4802 H 0.06106 1.04068 1.48028 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 -1.458792 0.686493 -0.253323 2 1 0 -1.988146 1.239951 0.512153 3 1 0 -1.297443 1.240184 -1.170403 4 6 0 -1.454198 -0.695253 -0.254701 5 1 0 -1.288082 -1.246039 -1.172628 6 1 0 -1.979991 -1.253999 0.509319 7 6 0 1.257889 0.709338 -0.285254 8 6 0 0.375000 1.411379 0.509461 9 6 0 0.384276 -1.409134 0.509952 10 6 0 1.262611 -0.701747 -0.284875 11 1 0 1.842218 1.228392 -1.044537 12 1 0 0.258013 2.481430 0.400380 13 1 0 0.273992 -2.479914 0.401385 14 1 0 1.850629 -1.217290 -1.043717 15 1 0 0.067032 -1.039854 1.480202 16 1 0 0.061060 1.040683 1.480277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082813 0.000000 3 H 1.083348 1.818809 0.000000 4 C 1.381754 2.148995 2.146858 0.000000 5 H 2.146845 3.083622 2.486242 1.083305 0.000000 6 H 2.149135 2.493965 3.083551 1.082766 1.818721 7 C 2.716965 3.384398 2.755904 3.054378 3.330601 8 C 2.114259 2.369357 2.376619 2.892716 3.557687 9 C 2.893292 3.556127 3.559587 2.115256 2.377910 10 C 3.055199 3.869479 3.333037 2.716984 2.755067 11 H 3.437491 4.134623 3.142205 3.897513 3.992242 12 H 2.568374 2.568851 2.535250 3.667712 4.331142 13 H 3.668421 4.355104 4.333481 2.569456 2.537723 14 H 3.898895 4.816114 3.995696 3.437579 3.141489 15 H 2.883318 3.218445 3.753142 2.332976 2.986026 16 H 2.332546 2.275130 2.985203 2.884377 3.753290 6 7 8 9 10 6 H 0.000000 7 C 3.869096 0.000000 8 C 3.556715 1.379828 0.000000 9 C 2.369351 2.425588 2.820528 0.000000 10 C 3.383814 1.411093 2.425721 1.379717 0.000000 11 H 4.815186 1.089664 2.145023 3.390955 2.153710 12 H 4.355911 2.147127 1.081940 3.894154 3.407552 13 H 2.568065 3.407470 3.894104 1.081905 2.147137 14 H 4.133633 2.153718 3.391127 2.144967 1.089675 15 H 2.275692 2.755839 2.654379 1.085540 2.158523 16 H 3.220903 2.158539 1.085568 2.654732 2.756002 11 12 13 14 15 11 H 0.000000 12 H 2.483464 0.000000 13 H 4.278032 4.961370 0.000000 14 H 2.445697 4.278127 2.483611 0.000000 15 H 3.830213 3.688079 1.811202 3.095621 0.000000 16 H 3.095552 1.811276 3.688353 3.830345 2.080546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991798 3.8660806 2.4555915 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.756717364845 1.297283762143 -0.478711093161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.757051452192 2.343167808198 0.967828908136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.451811943030 2.343608114387 -2.211741135108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.748035962990 -1.313837763067 -0.481315135772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.434122216700 -2.354672460895 -2.215945775753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.741640735578 -2.369714680912 0.962473424275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.377065715569 1.340454555649 -0.539051938310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.708647299832 2.667119779706 0.962741765386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 0.726176399441 -2.662877344538 0.963669620917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.385989002369 -1.326109644574 -0.538335732106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.481287497072 2.321324463828 -1.973888865666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.487573908724 4.689223117926 0.756608549085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.517769842602 -4.686358293109 0.758507723848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.497181983576 -2.300344724300 -1.972339290237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.126672122140 -1.965039278186 2.797176401350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.115386677674 1.966605861150 2.797318130810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465842931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.112860245356 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.27707 0.50634 0.11870 -0.12768 0.40906 2 1PX 0.04615 -0.04434 0.03266 0.05714 -0.03797 3 1PY -0.06269 -0.14406 0.08548 0.08350 0.27827 4 1PZ 0.01249 -0.00523 0.01096 0.06224 -0.00296 5 2 H 1S 0.11322 0.21079 0.07901 -0.01885 0.28970 6 3 H 1S 0.11894 0.19675 0.08186 -0.05918 0.27199 7 4 C 1S 0.27701 0.50603 -0.11999 -0.12833 -0.40895 8 1PX 0.04570 -0.04535 -0.03298 0.05763 0.03593 9 1PY 0.06302 0.14398 0.08485 -0.08278 0.27861 10 1PZ 0.01263 -0.00497 -0.01089 0.06214 0.00343 11 5 H 1S 0.11892 0.19652 -0.08229 -0.05964 -0.27193 12 6 H 1S 0.11319 0.21058 -0.07963 -0.01924 -0.28973 13 7 C 1S 0.42076 -0.30367 0.28817 -0.26975 -0.18299 14 1PX -0.08895 -0.01619 -0.08375 -0.15054 -0.01544 15 1PY -0.06880 0.06963 0.20434 0.20340 -0.12135 16 1PZ 0.05901 -0.01155 0.06467 0.17731 -0.00884 17 8 C 1S 0.34938 -0.08871 0.47072 0.36857 -0.04161 18 1PX 0.04176 -0.11794 0.05613 -0.05880 -0.16487 19 1PY -0.09832 0.03944 0.01127 0.08478 0.02252 20 1PZ -0.05782 0.03538 -0.05758 0.12104 0.05062 21 9 C 1S 0.34933 -0.08992 -0.47044 0.36880 0.04106 22 1PX 0.04118 -0.11772 -0.05593 -0.05815 0.16468 23 1PY 0.09859 -0.04019 0.01098 -0.08511 0.02362 24 1PZ -0.05787 0.03556 0.05754 0.12100 -0.05075 25 10 C 1S 0.42079 -0.30437 -0.28751 -0.26948 0.18338 26 1PX -0.08941 -0.01550 0.08247 -0.14924 0.01661 27 1PY 0.06823 -0.06925 0.20498 -0.20450 -0.12093 28 1PZ 0.05897 -0.01168 -0.06471 0.17745 0.00858 29 11 H 1S 0.13872 -0.12347 0.13533 -0.18312 -0.11894 30 12 H 1S 0.12147 -0.01601 0.22685 0.21646 0.00720 31 13 H 1S 0.12143 -0.01658 -0.22675 0.21658 -0.00749 32 14 H 1S 0.13873 -0.12378 -0.13505 -0.18298 0.11927 33 15 H 1S 0.16152 -0.00795 -0.17520 0.23631 -0.03415 34 16 H 1S 0.16153 -0.00754 0.17528 0.23627 0.03379 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S 0.14380 0.01033 -0.00310 -0.02078 0.02207 2 1PX -0.03229 -0.00591 -0.20031 0.10921 0.11762 3 1PY 0.09341 0.09581 0.04353 0.19135 -0.56099 4 1PZ -0.04950 -0.13629 0.42629 -0.22178 -0.03026 5 2 H 1S 0.07769 -0.02127 0.28217 -0.07460 -0.25509 6 3 H 1S 0.12460 0.11920 -0.24213 0.19866 -0.17023 7 4 C 1S -0.14377 0.01036 -0.00299 -0.02072 0.02208 8 1PX 0.03138 -0.00529 -0.20017 0.11055 0.11383 9 1PY 0.09389 -0.09560 -0.04579 -0.19019 0.56180 10 1PZ 0.04993 -0.13625 0.42606 -0.22218 -0.02946 11 5 H 1S -0.12486 0.11905 -0.24206 0.19876 -0.16993 12 6 H 1S -0.07762 -0.02106 0.28217 -0.07453 -0.25532 13 7 C 1S 0.28066 0.00141 0.02504 -0.01991 -0.01973 14 1PX 0.06992 0.12925 0.20774 0.18746 0.13972 15 1PY 0.16674 0.29763 -0.03736 -0.28553 0.05569 16 1PZ -0.11749 -0.23177 -0.13219 -0.16011 -0.07043 17 8 C 1S -0.23985 0.06003 -0.00911 -0.00428 0.02891 18 1PX 0.15017 0.01436 -0.08329 -0.24107 -0.00969 19 1PY -0.11879 0.34622 0.09842 0.04756 0.04818 20 1PZ -0.25298 -0.15552 0.15901 0.30675 0.14800 21 9 C 1S 0.23976 0.06016 -0.00932 -0.00417 0.02863 22 1PX -0.14964 0.01664 -0.08289 -0.24082 -0.00981 23 1PY -0.11956 -0.34622 -0.09904 -0.04880 -0.04990 24 1PZ 0.25306 -0.15519 0.15862 0.30687 0.14767 25 10 C 1S -0.28055 0.00133 0.02507 -0.01988 -0.01982 26 1PX -0.07100 0.13123 0.20754 0.18552 0.14080 27 1PY 0.16653 -0.29684 0.03864 0.28669 -0.05488 28 1PZ 0.11731 -0.23154 -0.13239 -0.16016 -0.07125 29 11 H 1S 0.25964 0.24397 0.13822 0.04724 0.10187 30 12 H 1S -0.18744 0.26311 0.05767 0.03530 0.03330 31 13 H 1S 0.18739 0.26315 0.05775 0.03524 0.03448 32 14 H 1S -0.25959 0.24388 0.13836 0.04721 0.10258 33 15 H 1S 0.24396 -0.14799 0.10447 0.23696 0.10494 34 16 H 1S -0.24391 -0.14812 0.10479 0.23675 0.10560 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02232 0.01002 -0.00105 0.00354 -0.00035 2 1PX 0.00040 -0.30308 -0.11968 -0.16787 0.15883 3 1PY -0.00456 0.03331 -0.00232 -0.10917 -0.00003 4 1PZ -0.04533 -0.19039 0.26933 -0.04986 -0.37571 5 2 H 1S -0.03535 0.02435 0.20548 -0.00921 -0.28249 6 3 H 1S 0.02404 0.09240 -0.19947 -0.03092 0.27940 7 4 C 1S 0.02238 0.01006 0.00114 0.00361 0.00033 8 1PX -0.00015 -0.30335 0.11868 -0.16889 -0.15831 9 1PY -0.00249 -0.03498 -0.00135 0.10811 -0.00191 10 1PZ 0.04561 -0.18880 -0.27032 -0.04870 0.37578 11 5 H 1S -0.02492 0.09099 0.20013 -0.03171 -0.27944 12 6 H 1S 0.03457 0.02560 -0.20541 -0.00848 0.28229 13 7 C 1S -0.06372 0.02294 0.06557 0.04706 0.02019 14 1PX 0.14302 0.28343 0.25181 0.04420 0.14697 15 1PY 0.00459 0.18573 0.02715 -0.38689 -0.00427 16 1PZ -0.20148 0.27666 -0.20619 0.19806 -0.13815 17 8 C 1S -0.05069 -0.00694 -0.05271 0.00566 -0.01052 18 1PX -0.08908 0.31345 -0.11285 0.07289 -0.10614 19 1PY 0.48447 -0.04519 -0.01206 0.33005 -0.05794 20 1PZ -0.11746 0.22553 0.29543 -0.03661 0.23684 21 9 C 1S 0.05079 -0.00710 0.05266 0.00581 0.01051 22 1PX 0.08585 0.31234 0.11478 0.07554 0.10592 23 1PY 0.48491 0.04745 -0.01072 -0.32978 -0.05590 24 1PZ 0.11778 0.22709 -0.29398 -0.03811 -0.23664 25 10 C 1S 0.06363 0.02325 -0.06558 0.04686 -0.02039 26 1PX -0.14256 0.28590 -0.25053 0.04044 -0.14736 27 1PY 0.00351 -0.18380 0.02367 0.38729 -0.00650 28 1PZ 0.20118 0.27575 0.20717 0.19874 0.13701 29 11 H 1S 0.12714 0.05375 0.27300 -0.22191 0.16236 30 12 H 1S 0.34742 -0.08477 -0.05426 0.26954 -0.06316 31 13 H 1S -0.34728 -0.08507 0.05333 0.26986 0.06199 32 14 H 1S -0.12675 0.05515 -0.27222 -0.22307 -0.16149 33 15 H 1S 0.18687 0.09173 -0.20005 -0.15913 -0.18413 34 16 H 1S -0.18650 0.09078 0.20087 -0.15787 0.18489 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02345 0.07585 0.04510 0.07036 0.05856 2 1PX 0.23116 0.47074 0.21187 0.48776 0.34850 3 1PY -0.01921 0.10202 0.04251 0.07193 0.05740 4 1PZ 0.11411 0.18256 0.08990 0.19729 0.14644 5 2 H 1S -0.05180 0.01143 0.04866 -0.04284 0.00087 6 3 H 1S -0.07512 0.02568 0.04298 -0.03120 -0.00195 7 4 C 1S 0.02764 0.07433 0.04560 -0.06987 -0.05840 8 1PX -0.20450 0.48351 0.21631 -0.48655 -0.34840 9 1PY -0.02610 -0.09788 -0.04178 0.06865 0.05522 10 1PZ -0.10378 0.18896 0.09181 -0.19680 -0.14654 11 5 H 1S 0.07619 0.02131 0.04251 0.03135 0.00193 12 6 H 1S 0.05248 0.00873 0.04841 0.04327 -0.00070 13 7 C 1S 0.00067 0.00638 -0.00430 0.01678 -0.05367 14 1PX -0.19681 0.34746 -0.23000 0.34271 -0.30378 15 1PY -0.03542 0.02407 -0.04821 0.01033 -0.00400 16 1PZ -0.24566 0.30359 -0.21001 0.29163 -0.29855 17 8 C 1S 0.05632 -0.04611 -0.08128 -0.01853 -0.04938 18 1PX -0.46625 0.04808 0.47939 -0.02829 0.34791 19 1PY -0.16043 0.04282 0.14624 0.00691 0.09946 20 1PZ -0.26531 -0.03515 0.28348 -0.02038 0.17992 21 9 C 1S -0.05870 -0.04280 -0.08130 0.01790 0.04913 22 1PX 0.46937 0.02234 0.48020 0.03218 -0.34801 23 1PY -0.15953 -0.03374 -0.14311 0.00596 0.09694 24 1PZ 0.26338 -0.04986 0.28385 0.02269 -0.17993 25 10 C 1S -0.00028 0.00636 -0.00421 -0.01678 0.05368 26 1PX 0.21621 0.33580 -0.22781 -0.34450 0.30362 27 1PY -0.03504 -0.01963 0.04649 0.00824 -0.00179 28 1PZ 0.26240 0.28943 -0.20807 -0.29336 0.29854 29 11 H 1S 0.05352 -0.00811 -0.03353 -0.01115 0.00100 30 12 H 1S -0.04103 0.00983 0.00713 -0.00187 -0.02127 31 13 H 1S 0.04156 0.00762 0.00707 0.00183 0.02128 32 14 H 1S -0.05390 -0.00520 -0.03356 0.01081 -0.00102 33 15 H 1S -0.00938 -0.09679 0.01171 0.07275 -0.01732 34 16 H 1S 0.00384 -0.09723 0.01233 -0.07275 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01085 0.00308 -0.20458 -0.02836 0.01621 2 1PX -0.00031 0.01139 -0.07323 0.17088 0.00030 3 1PY 0.02360 0.00208 0.62763 -0.00967 0.01646 4 1PZ -0.00049 -0.00452 -0.01861 -0.39995 -0.04763 5 2 H 1S -0.00908 0.00527 -0.17259 0.40963 0.02780 6 3 H 1S -0.00333 -0.00751 -0.16055 -0.36867 -0.06338 7 4 C 1S 0.01090 0.00311 0.20570 -0.02147 0.01620 8 1PX 0.00016 0.01146 0.06304 0.17341 0.00065 9 1PY 0.02358 -0.00165 0.62713 0.03294 -0.01595 10 1PZ 0.00049 -0.00454 0.03348 -0.39852 -0.04766 11 5 H 1S 0.00324 -0.00742 0.17274 -0.36272 -0.06319 12 6 H 1S 0.00907 0.00546 0.15828 0.41507 0.02804 13 7 C 1S -0.14334 0.07243 0.00592 0.02410 -0.24283 14 1PX -0.05922 -0.29691 -0.00641 -0.00122 0.07332 15 1PY 0.56909 0.06105 -0.03728 0.01649 -0.15041 16 1PZ 0.04736 0.29525 -0.00649 0.00441 -0.07006 17 8 C 1S -0.03961 -0.14409 0.02961 -0.01805 0.14583 18 1PX -0.13088 -0.22049 0.00124 -0.00924 0.11119 19 1PY 0.22561 0.08858 0.00141 0.03998 -0.40382 20 1PZ 0.02716 0.31203 0.00578 -0.01836 0.07939 21 9 C 1S 0.03952 -0.14398 -0.02878 -0.01921 0.14488 22 1PX 0.12917 -0.21996 -0.00089 -0.00912 0.10750 23 1PY 0.22625 -0.08998 0.00246 -0.03988 0.40418 24 1PZ -0.02688 0.31172 -0.00528 -0.01820 0.08043 25 10 C 1S 0.14345 0.07187 -0.00657 0.02402 -0.24116 26 1PX 0.05510 -0.29647 0.00684 -0.00110 0.07124 27 1PY 0.56935 -0.06349 -0.03675 -0.01793 0.15100 28 1PZ -0.04737 0.29514 0.00618 0.00472 -0.06931 29 11 H 1S -0.11064 0.31073 0.01467 -0.02050 0.16621 30 12 H 1S -0.24695 0.04573 -0.02632 -0.02875 0.29801 31 13 H 1S 0.24689 0.04540 0.02683 -0.02767 0.29847 32 14 H 1S 0.11091 0.31078 -0.01434 -0.02100 0.16603 33 15 H 1S -0.07531 -0.20575 0.01895 0.03878 -0.28636 34 16 H 1S 0.07508 -0.20596 -0.02015 0.03835 -0.28576 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00705 -0.08905 0.09961 0.47094 0.02676 2 1PX -0.01923 0.03843 -0.02277 -0.13197 0.00507 3 1PY -0.00777 0.02385 0.06758 -0.03146 -0.04027 4 1PZ -0.00251 -0.01443 -0.01967 0.06232 -0.02909 5 2 H 1S -0.00326 0.07168 -0.07827 -0.40793 0.02319 6 3 H 1S -0.00409 0.03609 -0.10379 -0.25316 -0.01874 7 4 C 1S -0.00719 0.08886 0.09879 -0.47062 -0.02691 8 1PX 0.01915 -0.03855 -0.02223 0.13203 -0.00485 9 1PY -0.00753 0.02369 -0.06825 -0.03067 -0.04026 10 1PZ 0.00302 0.01459 -0.01945 -0.06235 0.02914 11 5 H 1S 0.00471 -0.03582 -0.10321 0.25284 0.01900 12 6 H 1S 0.00294 -0.07160 -0.07820 0.40756 -0.02319 13 7 C 1S -0.35178 0.34005 -0.00572 0.07391 0.15115 14 1PX 0.24846 0.13175 0.05854 0.04251 -0.07774 15 1PY -0.03011 -0.05507 -0.03330 0.00505 -0.28488 16 1PZ -0.17364 -0.15556 -0.08077 -0.07039 0.10183 17 8 C 1S 0.21304 -0.16714 0.39974 0.00787 0.18638 18 1PX 0.23176 0.01907 -0.04621 0.01074 -0.05187 19 1PY -0.03718 0.11566 0.14293 0.01523 0.36946 20 1PZ -0.34149 -0.15155 0.14474 0.01111 -0.00811 21 9 C 1S -0.21370 0.16653 0.39960 -0.00876 -0.18681 22 1PX -0.23224 -0.01966 -0.04552 -0.01078 0.04985 23 1PY -0.04028 0.11599 -0.14239 0.01544 0.37007 24 1PZ 0.34128 0.15082 0.14490 -0.01127 0.00746 25 10 C 1S 0.35271 -0.34049 -0.00684 -0.07356 -0.15167 26 1PX -0.24884 -0.13151 0.05804 -0.04258 0.07954 27 1PY -0.03224 -0.05558 0.03307 0.00449 -0.28407 28 1PZ 0.17421 0.15578 -0.08026 0.07037 -0.10145 29 11 H 1S 0.04811 -0.39951 -0.05226 -0.11441 0.11061 30 12 H 1S -0.14918 -0.00107 -0.38474 0.00032 -0.43397 31 13 H 1S 0.14789 0.00176 -0.38409 0.00053 0.43451 32 14 H 1S -0.04835 0.40008 -0.05123 0.11403 -0.10995 33 15 H 1S -0.20092 -0.31375 -0.32139 -0.00272 0.02496 34 16 H 1S 0.20192 0.31452 -0.32106 0.00335 -0.02439 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04483 -0.11740 -0.35590 -0.06464 2 1PX 0.00387 -0.16235 0.05766 -0.01035 3 1PY -0.03317 -0.00318 -0.27266 -0.01610 4 1PZ 0.00737 0.45219 0.03488 -0.00111 5 2 H 1S 0.04067 -0.26177 0.33844 0.05577 6 3 H 1S 0.04539 0.43627 0.36222 0.05658 7 4 C 1S -0.04541 0.09773 -0.36223 0.06494 8 1PX 0.00369 0.16554 0.04682 0.01043 9 1PY 0.03331 0.01380 0.27295 -0.01628 10 1PZ 0.00757 -0.44975 0.06009 0.00100 11 5 H 1S 0.04595 -0.41605 0.38597 -0.05692 12 6 H 1S 0.04108 0.28017 0.32413 -0.05604 13 7 C 1S -0.29837 0.01302 0.01740 0.06281 14 1PX -0.06727 -0.00918 0.03885 0.19771 15 1PY -0.24340 -0.02339 0.01579 0.05268 16 1PZ 0.12830 0.01323 -0.02921 -0.26127 17 8 C 1S 0.09234 0.00178 0.10185 0.31145 18 1PX 0.12610 -0.00598 -0.04607 -0.02308 19 1PY 0.14329 0.02412 -0.01209 -0.08960 20 1PZ -0.22861 -0.00892 0.05737 0.17358 21 9 C 1S 0.09245 0.00421 0.10146 -0.31190 22 1PX 0.12718 0.00329 -0.04633 0.02391 23 1PY -0.14315 0.02459 0.01049 -0.08962 24 1PZ -0.22883 0.01196 0.05650 -0.17365 25 10 C 1S -0.29802 -0.01222 0.01781 -0.06271 26 1PX -0.06887 0.01148 0.03817 -0.19821 27 1PY 0.24349 -0.02399 -0.01420 0.05143 28 1PZ 0.12812 -0.01482 -0.02809 0.26127 29 11 H 1S 0.39645 0.00964 -0.05189 -0.28375 30 12 H 1S -0.19888 -0.02627 -0.06102 -0.10408 31 13 H 1S -0.19947 0.02240 -0.06218 0.10433 32 14 H 1S 0.39631 -0.01230 -0.05081 0.28372 33 15 H 1S 0.17224 -0.01959 -0.12768 0.38461 34 16 H 1S 0.17179 0.01241 -0.12898 -0.38416 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX -0.01131 1.02289 3 1PY 0.05835 -0.00963 1.02271 4 1PZ -0.00600 -0.03894 -0.00836 1.11574 5 2 H 1S 0.55471 -0.38514 0.39667 0.59565 0.86256 6 3 H 1S 0.55444 0.14270 0.39767 -0.69479 -0.01060 7 4 C 1S 0.30558 0.07557 -0.49412 0.02975 -0.00970 8 1PX 0.07237 0.66165 0.05598 0.22471 -0.01897 9 1PY 0.49452 -0.04759 -0.64640 -0.02017 -0.01504 10 1PZ 0.03083 0.22480 0.02002 0.19355 -0.01899 11 5 H 1S -0.00744 -0.01683 0.01198 0.00269 0.07694 12 6 H 1S -0.00973 -0.01907 0.01497 -0.01894 -0.02605 13 7 C 1S -0.00181 -0.00222 -0.00069 0.00570 0.00803 14 1PX 0.02103 -0.00771 0.02387 0.00268 0.03154 15 1PY 0.00437 0.00044 0.00607 0.00785 0.00808 16 1PZ 0.02368 -0.01327 0.02092 0.00322 0.03351 17 8 C 1S 0.01378 0.13460 0.01987 0.04805 -0.00045 18 1PX -0.10899 -0.39920 -0.08702 -0.17354 -0.02485 19 1PY -0.04867 -0.15039 -0.01808 -0.05848 -0.00048 20 1PZ -0.06671 -0.22169 -0.05057 -0.09412 -0.01250 21 9 C 1S -0.00428 -0.03243 -0.00101 -0.01399 0.00894 22 1PX -0.00868 0.00878 -0.02250 0.00310 -0.03438 23 1PY -0.00411 -0.00740 0.01007 -0.00282 0.01403 24 1PZ -0.01257 -0.01809 -0.01461 -0.00975 -0.02078 25 10 C 1S -0.00624 -0.01331 -0.00017 -0.00548 0.00203 26 1PX 0.03935 0.21599 0.02997 0.08620 -0.00867 27 1PY -0.00566 -0.02240 -0.00573 -0.01077 0.00209 28 1PZ 0.02949 0.17237 0.02513 0.06734 -0.00720 29 11 H 1S 0.00422 0.02532 0.00150 0.00860 0.00014 30 12 H 1S -0.00499 -0.00257 0.00105 -0.00023 0.00679 31 13 H 1S 0.00902 -0.00536 -0.01366 -0.00214 -0.00196 32 14 H 1S 0.00346 0.00329 0.00008 0.00160 0.00247 33 15 H 1S -0.00851 -0.05375 -0.00750 -0.01919 0.00586 34 16 H 1S 0.00532 0.02224 -0.00127 0.01235 0.00609 6 7 8 9 10 6 3 H 1S 0.85613 7 4 C 1S -0.00745 1.11902 8 1PX -0.01685 -0.01092 1.02280 9 1PY -0.01207 -0.05841 0.00967 1.02280 10 1PZ 0.00260 -0.00614 -0.03909 0.00794 1.11570 11 5 H 1S -0.02617 0.55445 0.14608 -0.39534 -0.69544 12 6 H 1S 0.07690 0.55476 -0.38259 -0.40054 0.59464 13 7 C 1S 0.00072 -0.00625 -0.01328 0.00008 -0.00548 14 1PX 0.02833 0.03931 0.21631 -0.02866 0.08637 15 1PY 0.00441 0.00592 0.02401 -0.00583 0.01142 16 1PZ 0.02088 0.02947 0.17270 -0.02412 0.06749 17 8 C 1S 0.00668 -0.00426 -0.03247 0.00083 -0.01398 18 1PX -0.01395 -0.00869 0.00854 0.02249 0.00298 19 1PY -0.00276 0.00405 0.00735 0.01028 0.00281 20 1PZ -0.01085 -0.01252 -0.01826 0.01449 -0.00983 21 9 C 1S 0.00884 0.01368 0.13443 -0.01899 0.04804 22 1PX -0.03354 -0.10898 -0.40030 0.08455 -0.17408 23 1PY 0.01334 0.04783 0.14771 -0.01659 0.05746 24 1PZ -0.01848 -0.06667 -0.22225 0.04925 -0.09444 25 10 C 1S 0.00161 -0.00182 -0.00220 0.00067 0.00572 26 1PX -0.00246 0.02100 -0.00766 -0.02390 0.00276 27 1PY -0.00100 -0.00421 -0.00053 0.00591 -0.00783 28 1PZ -0.00103 0.02366 -0.01316 -0.02099 0.00325 29 11 H 1S 0.00669 0.00346 0.00329 -0.00006 0.00161 30 12 H 1S 0.00620 0.00904 -0.00551 0.01366 -0.00214 31 13 H 1S -0.00234 -0.00497 -0.00256 -0.00106 -0.00027 32 14 H 1S 0.00308 0.00420 0.02528 -0.00134 0.00861 33 15 H 1S 0.00253 0.00531 0.02225 0.00143 0.01238 34 16 H 1S 0.00103 -0.00851 -0.05392 0.00718 -0.01930 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01058 0.86254 13 7 C 1S 0.00161 0.00204 1.10057 14 1PX -0.00249 -0.00863 0.05268 1.00942 15 1PY 0.00097 -0.00215 0.02916 0.02699 0.99326 16 1PZ -0.00104 -0.00718 -0.03461 -0.00511 -0.02303 17 8 C 1S 0.00880 0.00899 0.29850 -0.36492 0.23766 18 1PX -0.03327 -0.03440 0.33482 0.19434 0.30764 19 1PY -0.01348 -0.01431 -0.25509 0.34512 -0.06447 20 1PZ -0.01836 -0.02081 -0.27033 0.51704 -0.17905 21 9 C 1S 0.00666 -0.00043 -0.00277 -0.00711 0.00745 22 1PX -0.01385 -0.02493 -0.00236 0.00218 0.02560 23 1PY 0.00267 0.00031 -0.01312 -0.01882 0.01554 24 1PZ -0.01076 -0.01256 -0.00890 -0.01475 -0.00074 25 10 C 1S 0.00072 0.00800 0.28491 0.01820 -0.48750 26 1PX 0.02814 0.03166 0.01496 0.36976 -0.01012 27 1PY -0.00417 -0.00782 0.48764 0.01705 -0.64802 28 1PZ 0.02070 0.03353 0.03077 0.24251 -0.01545 29 11 H 1S 0.00308 0.00247 0.56720 0.42417 0.38134 30 12 H 1S -0.00232 -0.00198 -0.01343 0.01606 -0.00246 31 13 H 1S 0.00618 0.00682 0.04892 0.00332 -0.06704 32 14 H 1S 0.00670 0.00015 -0.01954 -0.00771 0.01992 33 15 H 1S 0.00106 0.00609 -0.01653 -0.03886 0.01695 34 16 H 1S 0.00252 0.00584 0.00167 0.02997 -0.00597 16 17 18 19 20 16 1PZ 1.05077 17 8 C 1S 0.25165 1.12398 18 1PX 0.62795 -0.03128 0.98508 19 1PY -0.12568 0.03039 0.00257 1.08811 20 1PZ 0.07673 0.03543 -0.02422 -0.04801 1.07118 21 9 C 1S -0.01580 -0.03375 0.04126 0.02958 0.01847 22 1PX -0.02082 0.04151 -0.22930 -0.07309 -0.12798 23 1PY -0.00121 -0.02933 0.07139 0.02695 0.04411 24 1PZ -0.01490 0.01854 -0.12794 -0.04506 -0.11509 25 10 C 1S 0.03101 -0.00276 -0.00246 0.01310 -0.00891 26 1PX 0.24234 -0.00706 0.00224 0.01870 -0.01478 27 1PY 0.01759 -0.00751 -0.02571 0.01551 0.00064 28 1PZ 0.31147 -0.01580 -0.02077 0.00106 -0.01487 29 11 H 1S -0.56427 -0.01270 -0.01420 0.00698 0.02011 30 12 H 1S -0.00265 0.55286 -0.07533 0.80648 -0.10581 31 13 H 1S 0.00974 0.01342 -0.01318 -0.01000 -0.00218 32 14 H 1S -0.01000 0.03982 0.05918 -0.02650 -0.02003 33 15 H 1S -0.03438 0.00452 -0.00080 -0.01641 0.00243 34 16 H 1S 0.00070 0.55216 -0.24552 -0.30707 0.70791 21 22 23 24 25 21 9 C 1S 1.12397 22 1PX -0.03110 0.98529 23 1PY -0.03058 -0.00329 1.08815 24 1PZ 0.03545 -0.02454 0.04785 1.07114 25 10 C 1S 0.29856 0.33321 0.25714 -0.27037 1.10055 26 1PX -0.36328 0.19844 -0.34313 0.51619 0.05288 27 1PY -0.24001 -0.30559 -0.06857 0.18246 -0.02882 28 1PZ 0.25184 0.62736 0.12977 0.07706 -0.03460 29 11 H 1S 0.03982 0.05905 0.02686 -0.01998 -0.01954 30 12 H 1S 0.01343 -0.01326 0.00992 -0.00219 0.04892 31 13 H 1S 0.55288 -0.07020 -0.80698 -0.10542 -0.01343 32 14 H 1S -0.01269 -0.01418 -0.00705 0.02011 0.56720 33 15 H 1S 0.55217 -0.24811 0.30594 0.70750 0.00167 34 16 H 1S 0.00452 -0.00092 0.01640 0.00240 -0.01652 26 27 28 29 30 26 1PX 1.00969 27 1PY -0.02686 0.99291 28 1PZ -0.00536 0.02305 1.05063 29 11 H 1S -0.00761 -0.01997 -0.01001 0.86249 30 12 H 1S 0.00284 0.06705 0.00968 -0.01991 0.86535 31 13 H 1S 0.01602 0.00258 -0.00267 -0.01274 0.00219 32 14 H 1S 0.42686 -0.37879 -0.56397 -0.01510 -0.01274 33 15 H 1S 0.02990 0.00617 0.00067 0.00759 0.00060 34 16 H 1S -0.03877 -0.01721 -0.03440 0.07757 -0.00635 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.00633 0.07760 0.85078 34 16 H 1S 0.00059 0.00759 0.04883 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.00000 1.02289 3 1PY 0.00000 0.00000 1.02271 4 1PZ 0.00000 0.00000 0.00000 1.11574 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86256 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85613 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02280 9 1PY 0.00000 0.00000 0.00000 1.02280 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00942 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99326 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05077 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98508 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.12397 22 1PX 0.00000 0.98529 23 1PY 0.00000 0.00000 1.08815 24 1PZ 0.00000 0.00000 0.00000 1.07114 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10055 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00969 27 1PY 0.00000 0.99291 28 1PZ 0.00000 0.00000 1.05063 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02289 3 1PY 1.02271 4 1PZ 1.11574 5 2 H 1S 0.86256 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02280 9 1PY 1.02280 10 1PZ 1.11570 11 5 H 1S 0.85615 12 6 H 1S 0.86254 13 7 C 1S 1.10057 14 1PX 1.00942 15 1PY 0.99326 16 1PZ 1.05077 17 8 C 1S 1.12398 18 1PX 0.98508 19 1PY 1.08811 20 1PZ 1.07118 21 9 C 1S 1.12397 22 1PX 0.98529 23 1PY 1.08815 24 1PZ 1.07114 25 10 C 1S 1.10055 26 1PX 1.00969 27 1PY 0.99291 28 1PZ 1.05063 29 11 H 1S 0.86249 30 12 H 1S 0.86535 31 13 H 1S 0.86533 32 14 H 1S 0.86250 33 15 H 1S 0.85078 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280340 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154024 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268343 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865350 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.865331 0.000000 0.000000 0.000000 14 H 0.000000 0.862504 0.000000 0.000000 15 H 0.000000 0.000000 0.850783 0.000000 16 H 0.000000 0.000000 0.000000 0.850803 Mulliken charges: 1 1 C -0.280340 2 H 0.137440 3 H 0.143870 4 C -0.280317 5 H 0.143845 6 H 0.137458 7 C -0.154024 8 C -0.268343 9 C -0.268547 10 C -0.153780 11 H 0.137509 12 H 0.134650 13 H 0.134669 14 H 0.137496 15 H 0.149217 16 H 0.149197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000969 4 C 0.000987 7 C -0.016515 8 C 0.015504 9 C 0.015338 10 C -0.016283 APT charges: 1 1 C -0.280340 2 H 0.137440 3 H 0.143870 4 C -0.280317 5 H 0.143845 6 H 0.137458 7 C -0.154024 8 C -0.268343 9 C -0.268547 10 C -0.153780 11 H 0.137509 12 H 0.134650 13 H 0.134669 14 H 0.137496 15 H 0.149217 16 H 0.149197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000969 4 C 0.000987 7 C -0.016515 8 C 0.015504 9 C 0.015338 10 C -0.016283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0012 Z= 0.1477 Tot= 0.5518 N-N= 1.440465842931D+02 E-N=-2.461431288380D+02 KE=-2.102706388094D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075203 2 O -0.952674 -0.971438 3 O -0.926214 -0.941258 4 O -0.805965 -0.818325 5 O -0.751846 -0.777571 6 O -0.656494 -0.680202 7 O -0.619262 -0.613088 8 O -0.588259 -0.586493 9 O -0.530478 -0.499584 10 O -0.512346 -0.489806 11 O -0.501745 -0.505151 12 O -0.462282 -0.453815 13 O -0.461048 -0.480588 14 O -0.440224 -0.447714 15 O -0.429250 -0.457707 16 O -0.327549 -0.360856 17 O -0.325333 -0.354734 18 V 0.017317 -0.260072 19 V 0.030665 -0.254564 20 V 0.098260 -0.218327 21 V 0.184948 -0.168038 22 V 0.193656 -0.188132 23 V 0.209697 -0.151728 24 V 0.210099 -0.237039 25 V 0.216292 -0.211600 26 V 0.218227 -0.178894 27 V 0.224918 -0.243701 28 V 0.229014 -0.244548 29 V 0.234957 -0.245856 30 V 0.238252 -0.189011 31 V 0.239728 -0.207081 32 V 0.244456 -0.201764 33 V 0.244617 -0.228584 34 V 0.249277 -0.209644 Total kinetic energy from orbitals=-2.102706388094D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.024 60.150 -7.644 -0.024 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010500 -0.000010202 -0.000019400 2 1 0.000003289 0.000003339 -0.000003251 3 1 -0.000002697 -0.000000997 0.000000308 4 6 0.000007484 0.000003115 0.000007093 5 1 0.000001160 -0.000007950 -0.000004519 6 1 0.000000445 0.000001625 0.000010410 7 6 -0.000025220 0.000041909 0.000022415 8 6 0.000047117 -0.000014635 -0.000007763 9 6 -0.000024369 -0.000008701 0.000006099 10 6 0.000000795 -0.000000523 -0.000012915 11 1 0.000002904 0.000000656 0.000001410 12 1 -0.000004590 -0.000005051 0.000001559 13 1 0.000000770 -0.000001919 -0.000005077 14 1 0.000000835 0.000000018 -0.000000592 15 1 0.000002890 0.000000584 0.000006148 16 1 -0.000000312 -0.000001268 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047117 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469216 0.693769 -0.242578 2 1 0 -2.024936 1.237179 0.512054 3 1 0 -1.334088 1.237401 -1.170418 4 6 0 -1.464597 -0.702580 -0.243953 5 1 0 -1.324678 -1.243496 -1.172614 6 1 0 -2.016848 -1.251429 0.509212 7 6 0 1.232953 0.703422 -0.283247 8 6 0 0.331136 1.406382 0.509192 9 6 0 0.340404 -1.404407 0.509677 10 6 0 1.237638 -0.695976 -0.282870 11 1 0 1.820870 1.230988 -1.033592 12 1 0 0.226249 2.478150 0.401192 13 1 0 0.242188 -2.476818 0.402180 14 1 0 1.829283 -1.219997 -1.032787 15 1 0 0.053769 -1.043777 1.493457 16 1 0 0.047795 1.044553 1.493524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083323 0.000000 3 H 1.083828 1.818787 0.000000 4 C 1.396357 2.155966 2.153810 0.000000 5 H 2.153800 3.079320 2.480916 1.083779 0.000000 6 H 2.156126 2.488622 3.079219 1.083270 1.818708 7 C 2.702493 3.395768 2.768015 3.042230 3.335107 8 C 2.077076 2.362142 2.371206 2.870471 3.548527 9 C 2.871054 3.545816 3.550464 2.078111 2.372444 10 C 3.043037 3.874710 3.337584 2.702523 2.767108 11 H 3.426219 4.144790 3.157930 3.893136 4.004606 12 H 2.544221 2.572963 2.538517 3.659537 4.328151 13 H 3.660224 4.352665 4.330490 2.545294 2.540891 14 H 3.894487 4.824858 4.008075 3.426313 3.157146 15 H 2.890046 3.238352 3.771757 2.332476 3.007978 16 H 2.332042 2.301434 3.007221 2.891129 3.771888 6 7 8 9 10 6 H 0.000000 7 C 3.874356 0.000000 8 C 3.546404 1.391181 0.000000 9 C 2.362210 2.422460 2.810804 0.000000 10 C 3.395231 1.399406 2.422605 1.391055 0.000000 11 H 4.823973 1.089491 2.151802 3.393931 2.148705 12 H 4.353494 2.152108 1.082290 3.885749 3.400871 13 H 2.572212 3.400787 3.885692 1.082251 2.152118 14 H 4.143847 2.148711 3.394114 2.151734 1.089503 15 H 2.302023 2.756784 2.654993 1.086295 2.162833 16 H 3.240857 2.162842 1.086329 2.655369 2.756945 11 12 13 14 15 11 H 0.000000 12 H 2.481297 0.000000 13 H 4.278026 4.954994 0.000000 14 H 2.451000 4.278119 2.481451 0.000000 15 H 3.831864 3.691444 1.811075 3.092799 0.000000 16 H 3.092712 1.811141 3.691731 3.831988 2.088339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149822 3.9045399 2.4736102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1640534266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.050550 -0.000148 0.008197 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111552491524 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013971673 0.008193238 0.005638706 2 1 -0.000792065 -0.000321816 -0.000485535 3 1 -0.000862107 -0.000325784 -0.000223390 4 6 0.014025530 -0.008110164 0.005666005 5 1 -0.000855476 0.000309135 -0.000227078 6 1 -0.000800557 0.000323744 -0.000472969 7 6 0.002128414 -0.005646566 -0.002586848 8 6 -0.015763566 -0.003735723 -0.003219755 9 6 -0.015841435 0.003608606 -0.003212230 10 6 0.002118798 0.005701489 -0.002624247 11 1 0.000444494 0.000183764 0.000570011 12 1 -0.000260071 -0.000210129 -0.000171267 13 1 -0.000257611 0.000201745 -0.000179074 14 1 0.000442609 -0.000179460 0.000566981 15 1 0.001152970 -0.000418783 0.000485119 16 1 0.001148402 0.000426704 0.000475571 ------------------------------------------------------------------- Cartesian Forces: Max 0.015841435 RMS 0.005064965 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 = 0.000020149 at pt 45 Maximum DWI gradient std dev = 0.028343389 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453815 0.702474 -0.236337 2 1 0 -2.036742 1.233855 0.506625 3 1 0 -1.345543 1.234018 -1.174912 4 6 0 -1.449133 -0.711206 -0.237668 5 1 0 -1.336081 -1.240288 -1.177032 6 1 0 -2.028724 -1.248084 0.503890 7 6 0 1.235245 0.697284 -0.286037 8 6 0 0.313887 1.402303 0.505406 9 6 0 0.323085 -1.400448 0.505873 10 6 0 1.239888 -0.689794 -0.285680 11 1 0 1.827285 1.233812 -1.026222 12 1 0 0.223323 2.475876 0.399065 13 1 0 0.239260 -2.474580 0.399962 14 1 0 1.835671 -1.222746 -1.025456 15 1 0 0.068594 -1.048809 1.502089 16 1 0 0.062560 1.049645 1.502097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083587 0.000000 3 H 1.084060 1.818054 0.000000 4 C 1.413688 2.163912 2.161725 0.000000 5 H 2.161733 3.073599 2.474325 1.084026 0.000000 6 H 2.164054 2.481953 3.073425 1.083546 1.818052 7 C 2.689524 3.409122 2.781842 3.031842 3.340625 8 C 2.040763 2.356656 2.367593 2.850845 3.540661 9 C 2.851408 3.536712 3.542566 2.041731 2.368681 10 C 3.032636 3.881298 3.343089 2.689535 2.780858 11 H 3.416409 4.156960 3.176310 3.890993 4.018805 12 H 2.522198 2.581100 2.545772 3.655137 4.327320 13 H 3.655823 4.352476 4.329611 2.523238 2.547957 14 H 3.892287 4.835053 4.022207 3.416463 3.175420 15 H 2.899456 3.260972 3.791757 2.333287 3.031083 16 H 2.332825 2.330657 3.030367 2.900447 3.791796 6 7 8 9 10 6 H 0.000000 7 C 3.880971 0.000000 8 C 3.537284 1.404398 0.000000 9 C 2.356741 2.420669 2.802767 0.000000 10 C 3.408656 1.387086 2.420778 1.404319 0.000000 11 H 4.834237 1.089149 2.159779 3.398419 2.143291 12 H 4.353226 2.157948 1.082621 3.879078 3.394664 13 H 2.580474 3.394599 3.879035 1.082590 2.157967 14 H 4.156091 2.143308 3.398566 2.159736 1.089157 15 H 2.331278 2.758135 2.657348 1.086675 2.167242 16 H 3.263348 2.167203 1.086704 2.657685 2.758241 11 12 13 14 15 11 H 0.000000 12 H 2.479286 0.000000 13 H 4.278784 4.950481 0.000000 14 H 2.456572 4.278870 2.479402 0.000000 15 H 3.833498 3.696486 1.810147 3.088899 0.000000 16 H 3.088781 1.810154 3.696766 3.833563 2.098462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259718 3.9383068 2.4886608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404030693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000203 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.107297899849 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029439234 0.016345412 0.012058134 2 1 -0.001751788 -0.000647985 -0.000959987 3 1 -0.001763693 -0.000646345 -0.000544971 4 6 0.029528817 -0.016172202 0.012094576 5 1 -0.001758745 0.000626571 -0.000538667 6 1 -0.001763495 0.000643697 -0.000957194 7 6 0.004066441 -0.010425698 -0.005159983 8 6 -0.032872650 -0.007961498 -0.007409115 9 6 -0.032925372 0.007749513 -0.007435525 10 6 0.003994506 0.010467254 -0.005171043 11 1 0.001042797 0.000457452 0.001255631 12 1 -0.000489220 -0.000408149 -0.000357478 13 1 -0.000494997 0.000405866 -0.000363408 14 1 0.001042056 -0.000447818 0.001252449 15 1 0.002355733 -0.000863230 0.001119554 16 1 0.002350377 0.000877160 0.001117028 ------------------------------------------------------------------- Cartesian Forces: Max 0.032925372 RMS 0.010507720 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 = 0.000013465 at pt 17 Maximum DWI gradient std dev = 0.010497066 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438237 0.711040 -0.229916 2 1 0 -2.048092 1.229959 0.500972 3 1 0 -1.356440 1.230113 -1.178737 4 6 0 -1.433508 -0.719681 -0.231230 5 1 0 -1.346946 -1.236498 -1.180818 6 1 0 -2.040150 -1.244223 0.498248 7 6 0 1.237363 0.691938 -0.288762 8 6 0 0.296523 1.398152 0.501385 9 6 0 0.305696 -1.396408 0.501838 10 6 0 1.241970 -0.684428 -0.288409 11 1 0 1.834223 1.236907 -1.018184 12 1 0 0.220303 2.473524 0.396847 13 1 0 0.236203 -2.472242 0.397711 14 1 0 1.842608 -1.225779 -1.017436 15 1 0 0.083111 -1.054082 1.509632 16 1 0 0.077046 1.055008 1.509621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084157 0.000000 3 H 1.084615 1.816536 0.000000 4 C 1.430730 2.171388 2.169194 0.000000 5 H 2.169206 3.066502 2.466630 1.084579 0.000000 6 H 2.171538 2.474196 3.066280 1.084111 1.816550 7 C 2.676315 3.421602 2.794548 3.021511 3.345637 8 C 2.004075 2.350640 2.362908 2.831069 3.531598 9 C 2.831626 3.526772 3.533502 2.005038 2.363922 10 C 3.022294 3.887481 3.348116 2.676321 2.793504 11 H 3.406889 4.168963 3.194706 3.889164 4.032867 12 H 2.499987 2.588998 2.552382 3.650497 4.325455 13 H 3.651157 4.351432 4.327716 2.500994 2.554442 14 H 3.890424 4.844973 4.036252 3.406933 3.193754 15 H 2.907951 3.282722 3.810141 2.332928 3.052353 16 H 2.332463 2.358854 3.051690 2.908926 3.810146 6 7 8 9 10 6 H 0.000000 7 C 3.887183 0.000000 8 C 3.527350 1.417127 0.000000 9 C 2.350780 2.419554 2.794576 0.000000 10 C 3.421186 1.376374 2.419666 1.417045 0.000000 11 H 4.844206 1.088710 2.167859 3.403118 2.138893 12 H 4.352192 2.162988 1.083126 3.872298 3.389107 13 H 2.588420 3.389042 3.872253 1.083093 2.163009 14 H 4.168147 2.138909 3.403265 2.167812 1.088718 15 H 2.359510 2.759548 2.659992 1.087373 2.170841 16 H 3.285096 2.170791 1.087409 2.660328 2.759637 11 12 13 14 15 11 H 0.000000 12 H 2.477150 0.000000 13 H 4.279745 4.945792 0.000000 14 H 2.462701 4.279827 2.477266 0.000000 15 H 3.834694 3.701502 1.808586 3.084053 0.000000 16 H 3.083919 1.808585 3.701779 3.834738 2.109098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372158 3.9731550 2.5035563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268270392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000157 0.000000 0.000165 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100378467015 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.76D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041894209 0.022063512 0.017422924 2 1 -0.002360212 -0.000981340 -0.001337080 3 1 -0.002320243 -0.000976470 -0.000669370 4 6 0.042014077 -0.021814957 0.017466130 5 1 -0.002314561 0.000951514 -0.000661903 6 1 -0.002377612 0.000974350 -0.001335929 7 6 0.005015641 -0.012384923 -0.006876851 8 6 -0.046232912 -0.011568812 -0.011326290 9 6 -0.046300777 0.011275299 -0.011363532 10 6 0.004932664 0.012431190 -0.006887500 11 1 0.001585944 0.000721712 0.001899144 12 1 -0.000728949 -0.000574347 -0.000529267 13 1 -0.000737917 0.000570865 -0.000535893 14 1 0.001586579 -0.000707870 0.001895617 15 1 0.003175536 -0.001224530 0.001422057 16 1 0.003168534 0.001244808 0.001417742 ------------------------------------------------------------------- Cartesian Forces: Max 0.046300777 RMS 0.014731161 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006503545 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422304 0.719158 -0.223243 2 1 0 -2.058486 1.225528 0.495245 3 1 0 -1.366375 1.225686 -1.181704 4 6 0 -1.417531 -0.727704 -0.224542 5 1 0 -1.356858 -1.232178 -1.183752 6 1 0 -2.050623 -1.239824 0.492524 7 6 0 1.239121 0.687598 -0.291285 8 6 0 0.279066 1.393725 0.496912 9 6 0 0.288212 -1.392091 0.497351 10 6 0 1.243700 -0.680071 -0.290937 11 1 0 1.841607 1.240336 -1.009394 12 1 0 0.216800 2.470952 0.394356 13 1 0 0.232659 -2.469687 0.395192 14 1 0 1.849998 -1.229145 -1.008661 15 1 0 0.096887 -1.059459 1.515911 16 1 0 0.090791 1.060473 1.515881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085064 0.000000 3 H 1.085516 1.814159 0.000000 4 C 1.446870 2.178080 2.175893 0.000000 5 H 2.175907 3.058044 2.457884 1.085477 0.000000 6 H 2.178237 2.465367 3.057773 1.085014 1.814185 7 C 2.662482 3.432522 2.805530 3.010869 3.349798 8 C 1.966806 2.343596 2.356580 2.810587 3.520831 9 C 2.811138 3.515526 3.522732 1.967765 2.357528 10 C 3.011645 3.892791 3.352294 2.662485 2.804433 11 H 3.397466 4.180297 3.212640 3.887307 4.046469 12 H 2.477272 2.595801 2.557557 3.644924 4.322037 13 H 3.645558 4.349019 4.324268 2.478245 2.559503 14 H 3.888538 4.854214 4.049839 3.397503 3.211634 15 H 2.914803 3.302810 3.826245 2.330815 3.071057 16 H 2.330345 2.385022 3.070439 2.915765 3.826220 6 7 8 9 10 6 H 0.000000 7 C 3.892523 0.000000 8 C 3.516113 1.428837 0.000000 9 C 2.343792 2.418942 2.785831 0.000000 10 C 3.432157 1.367677 2.419061 1.428750 0.000000 11 H 4.853494 1.088204 2.175780 3.407783 2.135799 12 H 4.349794 2.166933 1.083888 3.865076 3.384243 13 H 2.595267 3.384179 3.865029 1.083852 2.166956 14 H 4.179535 2.135814 3.407935 2.175729 1.088212 15 H 2.385719 2.760954 2.662641 1.088446 2.173434 16 H 3.305190 2.173373 1.088486 2.662978 2.761030 11 12 13 14 15 11 H 0.000000 12 H 2.474860 0.000000 13 H 4.280870 4.940664 0.000000 14 H 2.469495 4.280947 2.474981 0.000000 15 H 3.835397 3.706220 1.806430 3.078255 0.000000 16 H 3.078104 1.806418 3.706494 3.835423 2.119941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498844 4.0104243 2.5189159 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344749340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000110 0.000000 0.000167 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.916046527955E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.19D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 0.050439254 0.024619049 0.021306046 2 1 -0.002516111 -0.001273956 -0.001559623 3 1 -0.002454153 -0.001266097 -0.000581476 4 6 0.050576577 -0.024321415 0.021358521 5 1 -0.002449216 0.001238715 -0.000573645 6 1 -0.002537460 0.001267273 -0.001559498 7 6 0.004838511 -0.011821065 -0.007521938 8 6 -0.054761024 -0.014413709 -0.014740728 9 6 -0.054850269 0.014069843 -0.014785647 10 6 0.004762571 0.011866781 -0.007532861 11 1 0.001975290 0.000935473 0.002429770 12 1 -0.000998855 -0.000723302 -0.000697947 13 1 -0.001010028 0.000718410 -0.000705049 14 1 0.001977412 -0.000918622 0.002426169 15 1 0.003508190 -0.001446008 0.001371488 16 1 0.003499310 0.001468630 0.001366420 ------------------------------------------------------------------- Cartesian Forces: Max 0.054850269 RMS 0.017436425 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 = 0.000018825 at pt 45 Maximum DWI gradient std dev = 0.004530862 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406038 0.726749 -0.216324 2 1 0 -2.067607 1.220617 0.489591 3 1 0 -1.375075 1.220787 -1.183719 4 6 0 -1.401222 -0.735199 -0.217605 5 1 0 -1.365541 -1.227378 -1.185738 6 1 0 -2.059827 -1.234937 0.486870 7 6 0 1.240489 0.684185 -0.293587 8 6 0 0.261570 1.389013 0.491965 9 6 0 0.270686 -1.387489 0.492389 10 6 0 1.245047 -0.676644 -0.293241 11 1 0 1.849308 1.244066 -0.999860 12 1 0 0.212667 2.468139 0.391528 13 1 0 0.228482 -2.466894 0.392337 14 1 0 1.857709 -1.232809 -0.999139 15 1 0 0.109621 -1.064826 1.520809 16 1 0 0.103491 1.065923 1.520760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086230 0.000000 3 H 1.086685 1.810958 0.000000 4 C 1.461957 2.183899 2.181729 0.000000 5 H 2.181746 3.048328 2.448185 1.086643 0.000000 6 H 2.184063 2.455567 3.048004 1.086178 1.810996 7 C 2.647998 3.441603 2.814508 2.999844 3.352820 8 C 1.929038 2.335258 2.348367 2.789381 3.508231 9 C 2.789924 3.502832 3.510124 1.929986 2.349252 10 C 3.000614 3.896935 3.355329 2.647997 2.813366 11 H 3.388042 4.190614 3.229705 3.885274 4.059291 12 H 2.454003 2.601072 2.560901 3.638276 4.316869 13 H 3.638884 4.345022 4.319067 2.454940 2.562739 14 H 3.886479 4.862482 4.062647 3.388074 3.228652 15 H 2.919691 3.320690 3.839638 2.326668 3.086733 16 H 2.326194 2.408507 3.086154 2.920636 3.839585 6 7 8 9 10 6 H 0.000000 7 C 3.896694 0.000000 8 C 3.503430 1.439499 0.000000 9 C 2.335506 2.418700 2.776517 0.000000 10 C 3.441287 1.360837 2.418826 1.439408 0.000000 11 H 4.861806 1.087635 2.183452 3.412321 2.133909 12 H 4.345812 2.169861 1.084893 3.857383 3.379997 13 H 2.600579 3.379932 3.857335 1.084853 2.169888 14 H 4.189907 2.133924 3.412478 2.183398 1.087642 15 H 2.409247 2.762234 2.665133 1.089817 2.175007 16 H 3.323075 2.174935 1.089860 2.665470 2.762298 11 12 13 14 15 11 H 0.000000 12 H 2.472430 0.000000 13 H 4.282115 4.935058 0.000000 14 H 2.476889 4.282188 2.472560 0.000000 15 H 3.835527 3.710490 1.803710 3.071510 0.000000 16 H 3.071341 1.803689 3.710762 3.835537 2.130758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643420 4.0504251 2.5348977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670782744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.817276123483E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055765006 0.024883094 0.023924177 2 1 -0.002344775 -0.001500625 -0.001638556 3 1 -0.002279465 -0.001491364 -0.000369948 4 6 0.055910623 -0.024557986 0.023987094 5 1 -0.002276163 0.001463879 -0.000361996 6 1 -0.002368324 0.001496031 -0.001638963 7 6 0.003945116 -0.010007787 -0.007426536 8 6 -0.059462049 -0.016519572 -0.017579595 9 6 -0.059574387 0.016151138 -0.017631549 10 6 0.003883528 0.010048658 -0.007437269 11 1 0.002218636 0.001094386 0.002846667 12 1 -0.001278267 -0.000848376 -0.000859913 13 1 -0.001291009 0.000841975 -0.000867291 14 1 0.002222116 -0.001075630 0.002843205 15 1 0.003469881 -0.001545303 0.001107897 16 1 0.003459533 0.001567483 0.001102576 ------------------------------------------------------------------- Cartesian Forces: Max 0.059574387 RMS 0.018978276 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 = 0.000014004 at pt 45 Maximum DWI gradient std dev = 0.003304441 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389489 0.733782 -0.209175 2 1 0 -2.075261 1.215299 0.484157 3 1 0 -1.382351 1.215479 -1.184768 4 6 0 -1.384629 -0.742137 -0.210436 5 1 0 -1.372808 -1.222162 -1.186759 6 1 0 -2.067563 -1.229631 0.481434 7 6 0 1.241464 0.681560 -0.295665 8 6 0 0.244089 1.384046 0.486554 9 6 0 0.253168 -1.382629 0.486962 10 6 0 1.246006 -0.674009 -0.295323 11 1 0 1.857221 1.248054 -0.989584 12 1 0 0.207819 2.465091 0.388315 13 1 0 0.223590 -2.463870 0.389099 14 1 0 1.865636 -1.236730 -0.988874 15 1 0 0.121097 -1.070096 1.524302 16 1 0 0.114931 1.071266 1.524234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087589 0.000000 3 H 1.088056 1.807051 0.000000 4 C 1.475927 2.188832 2.186685 0.000000 5 H 2.186702 3.037534 2.437661 1.088012 0.000000 6 H 2.188999 2.444944 3.037155 1.087535 1.807099 7 C 2.632892 3.448719 2.821344 2.988402 3.354494 8 C 1.890888 2.325482 2.338170 2.767520 3.493802 9 C 2.768054 3.488670 3.495679 1.891818 2.338993 10 C 2.989169 3.899729 3.357014 2.632886 2.820163 11 H 3.378555 4.199690 3.245610 3.882978 4.071109 12 H 2.430189 2.604539 2.562179 3.630524 4.309882 13 H 3.631106 4.339359 4.312043 2.431085 2.563913 14 H 3.884158 4.869593 4.074448 3.378581 3.244517 15 H 2.922462 3.336004 3.850100 2.320363 3.099149 16 H 2.319888 2.428878 3.098604 2.923387 3.850021 6 7 8 9 10 6 H 0.000000 7 C 3.899513 0.000000 8 C 3.489279 1.449176 0.000000 9 C 2.325776 2.418700 2.766689 0.000000 10 C 3.448450 1.355577 2.418834 1.449081 0.000000 11 H 4.868957 1.087011 2.190815 3.416674 2.133051 12 H 4.340163 2.171919 1.086106 3.849251 3.376262 13 H 2.604083 3.376197 3.849204 1.086064 2.171951 14 H 4.199037 2.133066 3.416836 2.190760 1.087019 15 H 2.429662 2.763296 2.667370 1.091418 2.175624 16 H 3.338389 2.175542 1.091464 2.667704 2.763350 11 12 13 14 15 11 H 0.000000 12 H 2.469881 0.000000 13 H 4.283444 4.928987 0.000000 14 H 2.484798 4.283514 2.470020 0.000000 15 H 3.835044 3.714234 1.800499 3.063860 0.000000 16 H 3.063676 1.800469 3.714502 3.835040 2.141371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807691 4.0932555 2.5515682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263652216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.712835657903E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 0.058613872 0.023782026 0.025531820 2 1 -0.001982638 -0.001656350 -0.001604266 3 1 -0.001921728 -0.001649370 -0.000112688 4 6 0.058763144 -0.023446057 0.025605223 5 1 -0.001920373 0.001623311 -0.000104686 6 1 -0.002006890 0.001654634 -0.001604797 7 6 0.002733466 -0.007910723 -0.006931619 8 6 -0.061404796 -0.017903762 -0.019789567 9 6 -0.061540116 0.017529570 -0.019848302 10 6 0.002686870 0.007944730 -0.006941930 11 1 0.002346195 0.001202205 0.003166954 12 1 -0.001541413 -0.000940919 -0.001008769 13 1 -0.001555208 0.000933121 -0.001016282 14 1 0.002350780 -0.001182441 0.003163775 15 1 0.003195051 -0.001556693 0.000750123 16 1 0.003183784 0.001576717 0.000745011 ------------------------------------------------------------------- Cartesian Forces: Max 0.061540116 RMS 0.019695339 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 = 0.000010189 at pt 45 Maximum DWI gradient std dev = 0.002476106 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56759 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372713 0.740258 -0.201818 2 1 0 -2.081365 1.209651 0.479064 3 1 0 -1.388119 1.209826 -1.184902 4 6 0 -1.367811 -0.748518 -0.203057 5 1 0 -1.378573 -1.216593 -1.186865 6 1 0 -2.073749 -1.223986 0.476340 7 6 0 1.242061 0.679570 -0.297534 8 6 0 0.226670 1.378870 0.480703 9 6 0 0.235709 -1.377558 0.481093 10 6 0 1.246591 -0.672010 -0.297195 11 1 0 1.865270 1.252260 -0.978553 12 1 0 0.202229 2.461840 0.384685 13 1 0 0.217952 -2.460647 0.385443 14 1 0 1.873702 -1.240869 -0.977854 15 1 0 0.131198 -1.075218 1.526443 16 1 0 0.124994 1.076450 1.526359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089090 0.000000 3 H 1.089581 1.802602 0.000000 4 C 1.488785 2.192914 2.190786 0.000000 5 H 2.190803 3.025871 2.426439 1.089536 0.000000 6 H 2.193081 2.433651 3.025435 1.089035 1.802657 7 C 2.617229 3.453875 2.826028 2.976540 3.354708 8 C 1.852481 2.314231 2.326018 2.745119 3.477645 9 C 2.745639 3.473109 3.479499 1.853384 2.326779 10 C 2.977306 3.901092 3.357235 2.617215 2.824813 11 H 3.368976 4.207421 3.260202 3.880376 4.081807 12 H 2.405883 2.606087 2.561318 3.621721 4.301113 13 H 3.622276 4.332056 4.303234 2.406733 2.562951 14 H 3.881534 4.875471 4.085126 3.368995 3.259075 15 H 2.923113 3.348591 3.857609 2.311911 3.108286 16 H 2.311438 2.445933 3.107770 2.924014 3.857505 6 7 8 9 10 6 H 0.000000 7 C 3.900897 0.000000 8 C 3.473731 1.457975 0.000000 9 C 2.314563 2.418838 2.756442 0.000000 10 C 3.453648 1.351587 2.418981 1.457879 0.000000 11 H 4.874872 1.086348 2.197832 3.420815 2.133033 12 H 4.332873 2.173283 1.087493 3.840754 3.372932 13 H 2.605664 3.372865 3.840708 1.087450 2.173319 14 H 4.206820 2.133047 3.420984 2.197779 1.086354 15 H 2.446761 2.764089 2.669313 1.093201 2.175393 16 H 3.350972 2.175302 1.093249 2.669643 2.764135 11 12 13 14 15 11 H 0.000000 12 H 2.467227 0.000000 13 H 4.284836 4.922512 0.000000 14 H 2.493143 4.284902 2.467377 0.000000 15 H 3.833949 3.717450 1.796892 3.055366 0.000000 16 H 3.055169 1.796856 3.717712 3.833931 2.151676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992031 4.1388718 2.5689271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125074333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.606521796573E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.059475822 0.021911366 0.026294681 2 1 -0.001530947 -0.001744799 -0.001486860 3 1 -0.001476862 -0.001745627 0.000139604 4 6 0.059626885 -0.021577800 0.026377885 5 1 -0.001477416 0.001721849 0.000147663 6 1 -0.001554687 0.001746075 -0.001487216 7 6 0.001450984 -0.006000303 -0.006250069 8 6 -0.061281234 -0.018585371 -0.021338236 9 6 -0.061438265 0.018219579 -0.021403591 10 6 0.001416915 0.006026930 -0.006259918 11 1 0.002385279 0.001264320 0.003405614 12 1 -0.001767251 -0.000995703 -0.001139919 13 1 -0.001781668 0.000986771 -0.001147480 14 1 0.002390639 -0.001244250 0.003402825 15 1 0.002786708 -0.001510822 0.000374768 16 1 0.002775098 0.001527787 0.000370249 ------------------------------------------------------------------- Cartesian Forces: Max 0.061438265 RMS 0.019788390 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= -0.0038906277 Current lowest Hessian eigenvalue = 0.0003096043 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967464 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355770 0.746197 -0.194277 2 1 0 -2.085925 1.203739 0.474409 3 1 0 -1.392376 1.203873 -1.184208 4 6 0 -1.350824 -0.754363 -0.195491 5 1 0 -1.382835 -1.210715 -1.186143 6 1 0 -2.078387 -1.218067 0.471685 7 6 0 1.242300 0.678066 -0.299212 8 6 0 0.209357 1.373541 0.474447 9 6 0 0.218348 -1.372332 0.474818 10 6 0 1.246822 -0.670499 -0.298876 11 1 0 1.873418 1.256654 -0.966728 12 1 0 0.195900 2.458432 0.380607 13 1 0 0.211574 -2.457270 0.381339 14 1 0 1.881869 -1.245194 -0.966037 15 1 0 0.139892 -1.080180 1.527336 16 1 0 0.133649 1.081465 1.527238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 H 1.091225 1.797783 0.000000 4 C 1.500568 2.196202 2.194077 0.000000 5 H 2.194091 3.013529 2.414608 1.091180 0.000000 6 H 2.196364 2.421820 3.013036 1.090639 1.797843 7 C 2.601081 3.457153 2.828642 2.964271 3.353428 8 C 1.813939 2.301555 2.312028 2.722308 3.459916 9 C 2.722811 3.456272 3.461738 1.814801 2.312725 10 C 2.965038 3.901018 3.355958 2.601055 2.827397 11 H 3.359300 4.213795 3.273453 3.877464 4.091361 12 H 2.381159 2.605721 2.558356 3.611965 4.290658 13 H 3.612492 4.323211 4.292734 2.381956 2.559890 14 H 3.878602 4.880118 4.094657 3.359310 3.272297 15 H 2.921747 3.358452 3.862281 2.301418 3.114274 16 H 2.300952 2.459655 3.113788 2.922621 3.862156 6 7 8 9 10 6 H 0.000000 7 C 3.900842 0.000000 8 C 3.456909 1.466017 0.000000 9 C 2.301912 2.419035 2.745888 0.000000 10 C 3.456966 1.348572 2.419187 1.465923 0.000000 11 H 4.879553 1.085656 2.204483 3.424744 2.133675 12 H 4.324040 2.174123 1.089024 3.831987 3.369917 13 H 2.605323 3.369848 3.831944 1.088979 2.174162 14 H 4.213242 2.133690 3.424918 2.204433 1.085662 15 H 2.460523 2.764600 2.670983 1.095127 2.174438 16 H 3.360824 2.174341 1.095175 2.671307 2.764638 11 12 13 14 15 11 H 0.000000 12 H 2.464476 0.000000 13 H 4.286285 4.915727 0.000000 14 H 2.501863 4.286349 2.464637 0.000000 15 H 3.832265 3.720201 1.792993 3.046083 0.000000 16 H 3.045874 1.792952 3.720457 3.832236 2.161654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195810 4.1871520 2.5869289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246866257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.501285694978E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-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 0.058617523 0.019595133 0.026297112 2 1 -0.001058859 -0.001772435 -0.001311809 3 1 -0.001012734 -0.001787799 0.000356852 4 6 0.058769576 -0.019275291 0.026388837 5 1 -0.001014960 0.001766724 0.000365042 6 1 -0.001081139 0.001776368 -0.001311749 7 6 0.000233168 -0.004432347 -0.005494289 8 6 -0.059465544 -0.018577911 -0.022199193 9 6 -0.059641964 0.018231954 -0.022270857 10 6 0.000208142 0.004451939 -0.005503705 11 1 0.002356448 0.001285795 0.003571401 12 1 -0.001940225 -0.001009543 -0.001250363 13 1 -0.001954869 0.000999849 -0.001257895 14 1 0.002362229 -0.001265990 0.003569070 15 1 0.002317313 -0.001431657 0.000027583 16 1 0.002305894 0.001445209 0.000023961 ------------------------------------------------------------------- Cartesian Forces: Max 0.059641964 RMS 0.019354752 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660700 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09013 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338709 0.751619 -0.186572 2 1 0 -2.089002 1.197607 0.470264 3 1 0 -1.395183 1.197634 -1.182791 4 6 0 -1.333719 -0.759693 -0.187758 5 1 0 -1.385652 -1.204546 -1.184696 6 1 0 -2.081540 -1.211919 0.467541 7 6 0 1.242205 0.676925 -0.300722 8 6 0 0.192186 1.368124 0.467816 9 6 0 0.201122 -1.367012 0.468165 10 6 0 1.246720 -0.669353 -0.300388 11 1 0 1.881665 1.261220 -0.954022 12 1 0 0.188845 2.454921 0.376032 13 1 0 0.204467 -2.453794 0.376738 14 1 0 1.890137 -1.249692 -0.953338 15 1 0 0.147211 -1.085017 1.527101 16 1 0 0.140929 1.086343 1.526991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092373 0.000000 3 H 1.092965 1.792756 0.000000 4 C 1.511321 2.198742 2.196588 0.000000 5 H 2.196596 3.000655 2.402200 1.092921 0.000000 6 H 2.198895 2.409538 3.000104 1.092319 1.792820 7 C 2.584517 3.458681 2.829311 2.951613 3.350668 8 C 1.775371 2.287554 2.296369 2.699216 3.440784 9 C 2.699696 3.438305 3.442565 1.776178 2.296997 10 C 2.952382 3.899550 3.353197 2.584476 2.828041 11 H 3.349549 4.218866 3.285439 3.874267 4.099825 12 H 2.356095 2.603519 2.553399 3.601361 4.278622 13 H 3.601859 4.312943 4.280647 2.356831 2.554834 14 H 3.875387 4.883591 4.103094 3.349546 3.284259 15 H 2.918538 3.365698 3.864322 2.289045 3.117338 16 H 2.288595 2.470151 3.116880 2.919383 3.864177 6 7 8 9 10 6 H 0.000000 7 C 3.899389 0.000000 8 C 3.438960 1.473413 0.000000 9 C 2.287925 2.419239 2.735150 0.000000 10 C 3.458527 1.346286 2.419399 1.473321 0.000000 11 H 4.883057 1.084947 2.210744 3.428475 2.134832 12 H 4.313784 2.174588 1.090671 3.823063 3.367155 13 H 2.603138 3.367084 3.823023 1.090626 2.174631 14 H 4.218357 2.134848 3.428655 2.210702 1.084952 15 H 2.471053 2.764848 2.672453 1.097166 2.172881 16 H 3.368057 2.172778 1.097214 2.672768 2.764879 11 12 13 14 15 11 H 0.000000 12 H 2.461625 0.000000 13 H 4.287802 4.908740 0.000000 14 H 2.510927 4.287863 2.461797 0.000000 15 H 3.830029 3.722614 1.788901 3.036031 0.000000 16 H 3.035814 1.788856 3.722861 3.829989 2.171369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417855 4.2379487 2.6055018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616063415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399714500738E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056144667 0.016989272 0.025564360 2 1 -0.000612823 -0.001745675 -0.001099500 3 1 -0.000576604 -0.001782823 0.000522267 4 6 0.056296636 -0.016693261 0.025662711 5 1 -0.000580176 0.001764452 0.000530585 6 1 -0.000632922 0.001751648 -0.001098855 7 6 -0.000845555 -0.003211793 -0.004717495 8 6 -0.056120868 -0.017879193 -0.022338540 9 6 -0.056312962 0.017562983 -0.022415769 10 6 -0.000865032 0.003225195 -0.004726542 11 1 0.002274169 0.001270057 0.003667089 12 1 -0.002048752 -0.000980148 -0.001338004 13 1 -0.002063232 0.000970115 -0.001345430 14 1 0.002279995 -0.001250995 0.003665260 15 1 0.001837110 -0.001337301 -0.000264808 16 1 0.001826349 0.001347467 -0.000267329 ------------------------------------------------------------------- Cartesian Forces: Max 0.056312962 RMS 0.018427612 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35141 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321578 0.756535 -0.178716 2 1 0 -2.090690 1.191267 0.466683 3 1 0 -1.396635 1.191087 -1.180757 4 6 0 -1.316540 -0.764521 -0.179870 5 1 0 -1.387119 -1.198063 -1.182630 6 1 0 -2.083298 -1.205555 0.463964 7 6 0 1.241790 0.676050 -0.302081 8 6 0 0.175193 1.362685 0.460831 9 6 0 0.184067 -1.361668 0.461155 10 6 0 1.246300 -0.668475 -0.301750 11 1 0 1.890060 1.265963 -0.940280 12 1 0 0.181064 2.451372 0.370878 13 1 0 0.196632 -2.450283 0.371557 14 1 0 1.898554 -1.254364 -0.939602 15 1 0 0.153236 -1.089810 1.525858 16 1 0 0.146916 1.091169 1.525740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094104 0.000000 3 H 1.094786 1.787671 0.000000 4 C 1.521064 2.200555 2.198316 0.000000 5 H 2.198316 2.987330 2.389170 1.094745 0.000000 6 H 2.200694 2.396835 2.986722 1.094053 1.787734 7 C 2.567597 3.458593 2.828184 2.938577 3.346465 8 C 1.736882 2.272365 2.279232 2.675961 3.420411 9 C 2.676412 3.419360 3.422141 1.737618 2.279784 10 C 2.939351 3.896746 3.348990 2.567533 2.826889 11 H 3.339778 4.222735 3.296332 3.870836 4.107317 12 H 2.330764 2.599598 2.546571 3.590001 4.265086 13 H 3.590466 4.301369 4.267055 2.331428 2.547905 14 H 3.871939 4.885981 4.110555 3.339756 3.295129 15 H 2.913698 3.370514 3.863982 2.274987 3.117743 16 H 2.274560 2.477600 3.117316 2.914514 3.863821 6 7 8 9 10 6 H 0.000000 7 C 3.896598 0.000000 8 C 3.420036 1.480248 0.000000 9 C 2.272734 2.419422 2.724367 0.000000 10 C 3.458467 1.344533 2.419589 1.480162 0.000000 11 H 4.885476 1.084227 2.216583 3.432037 2.136399 12 H 4.302223 2.174807 1.092413 3.814110 3.364611 13 H 2.599225 3.364536 3.814073 1.092369 2.174852 14 H 4.222266 2.136415 3.432220 2.216552 1.084231 15 H 2.478528 2.764882 2.673854 1.099296 2.170821 16 H 3.372857 2.170716 1.099342 2.674160 2.764908 11 12 13 14 15 11 H 0.000000 12 H 2.458658 0.000000 13 H 4.289417 4.901680 0.000000 14 H 2.520341 4.289477 2.458841 0.000000 15 H 3.827279 3.724879 1.784708 3.025179 0.000000 16 H 3.024957 1.784664 3.725117 3.827228 2.180988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656737 4.2911222 2.6245580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218157417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000143 0.000001 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.304327035525E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052048673 0.014154115 0.024079949 2 1 -0.000224562 -0.001669039 -0.000865683 3 1 -0.000201620 -0.001734927 0.000626709 4 6 0.052198031 -0.013891403 0.024182147 5 1 -0.000206204 0.001719045 0.000635114 6 1 -0.000241967 0.001676266 -0.000864361 7 6 -0.001738365 -0.002285871 -0.003939799 8 6 -0.051275322 -0.016466721 -0.021708688 9 6 -0.051477283 0.016189249 -0.021789916 10 6 -0.001755363 0.002294243 -0.003948555 11 1 0.002148077 0.001218147 0.003689682 12 1 -0.002083312 -0.000905291 -0.001401084 13 1 -0.002097214 0.000895358 -0.001408317 14 1 0.002153540 -0.001200245 0.003688375 15 1 0.001381312 -0.001241387 -0.000487123 16 1 0.001371583 0.001248460 -0.000488450 ------------------------------------------------------------------- Cartesian Forces: Max 0.052198031 RMS 0.017000506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304421 0.760931 -0.170713 2 1 0 -2.091090 1.184697 0.463721 3 1 0 -1.396850 1.184160 -1.178205 4 6 0 -1.299333 -0.768832 -0.171832 5 1 0 -1.387352 -1.191196 -1.180043 6 1 0 -2.083765 -1.198957 0.461009 7 6 0 1.241059 0.675368 -0.303307 8 6 0 0.158422 1.357312 0.453497 9 6 0 0.167225 -1.356384 0.453792 10 6 0 1.245562 -0.667792 -0.302979 11 1 0 1.898722 1.270906 -0.925233 12 1 0 0.172521 2.447865 0.364995 13 1 0 0.188033 -2.446816 0.365644 14 1 0 1.907237 -1.259236 -0.924559 15 1 0 0.158080 -1.094712 1.523715 16 1 0 0.151723 1.096095 1.523593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095870 0.000000 3 H 1.096680 1.782664 0.000000 4 C 1.529771 2.201609 2.199198 0.000000 5 H 2.199187 2.973563 2.375375 1.096644 0.000000 6 H 2.201728 2.383666 2.972898 1.095823 1.782724 7 C 2.550367 3.457017 2.825399 2.925165 3.340849 8 C 1.698594 2.256148 2.260819 2.652654 3.398936 9 C 2.653068 3.399585 3.400604 1.699239 2.261286 10 C 2.925946 3.892659 3.343364 2.550274 2.824081 11 H 3.330090 4.225544 3.306404 3.867259 4.114020 12 H 2.305231 2.594084 2.537980 3.577943 4.250072 13 H 3.578371 4.288579 4.251977 2.305812 2.539207 14 H 3.868347 4.887407 4.117221 3.330043 3.305181 15 H 2.907474 3.373138 3.861533 2.259453 3.115763 16 H 2.259063 2.482215 3.115373 2.908261 3.861360 6 7 8 9 10 6 H 0.000000 7 C 3.892522 0.000000 8 C 3.400289 1.486574 0.000000 9 C 2.256499 2.419573 2.713711 0.000000 10 C 3.456911 1.343168 2.419747 1.486497 0.000000 11 H 4.886930 1.083502 2.221937 3.435468 2.138309 12 H 4.289446 2.174890 1.094229 3.805289 3.362280 13 H 2.593707 3.362201 3.805258 1.094187 2.174937 14 H 4.225107 2.138326 3.435654 2.221921 1.083504 15 H 2.483159 2.764785 2.675405 1.101495 2.168338 16 H 3.375463 2.168231 1.101537 2.675699 2.764805 11 12 13 14 15 11 H 0.000000 12 H 2.455542 0.000000 13 H 4.291185 4.894706 0.000000 14 H 2.530156 4.291245 2.455734 0.000000 15 H 3.824046 3.727291 1.780509 3.013414 0.000000 16 H 3.013189 1.780468 3.727517 3.823985 2.190816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910913 4.3465591 2.6439906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038674064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000179 0.000001 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.217751944545E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046239484 0.011102469 0.021797991 2 1 0.000083240 -0.001543827 -0.000622396 3 1 0.000087915 -0.001644220 0.000665469 4 6 0.046381031 -0.010881913 0.021899930 5 1 0.000082636 0.001630469 0.000673812 6 1 0.000068850 0.001551409 -0.000620362 7 6 -0.002404516 -0.001587975 -0.003161628 8 6 -0.044873297 -0.014298270 -0.020247987 9 6 -0.045076147 0.014067688 -0.020330312 10 6 -0.002421606 0.001592760 -0.003170173 11 1 0.001983534 0.001127652 0.003629534 12 1 -0.002034292 -0.000782425 -0.001437635 13 1 -0.002047126 0.000773035 -0.001444539 14 1 0.001988205 -0.001111302 0.003628732 15 1 0.000975269 -0.001154442 -0.000630139 16 1 0.000966820 0.001158892 -0.000630297 ------------------------------------------------------------------- Cartesian Forces: Max 0.046381031 RMS 0.015042458 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87398 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287298 0.764745 -0.162554 2 1 0 -2.090301 1.177829 0.461461 3 1 0 -1.395956 1.176705 -1.175225 4 6 0 -1.282155 -0.772568 -0.163633 5 1 0 -1.386484 -1.183802 -1.177024 6 1 0 -2.083037 -1.192055 0.458761 7 6 0 1.239998 0.674827 -0.304405 8 6 0 0.141942 1.352136 0.445788 9 6 0 0.150665 -1.351289 0.446050 10 6 0 1.244494 -0.667248 -0.304081 11 1 0 1.907883 1.276101 -0.908401 12 1 0 0.163113 2.444515 0.358092 13 1 0 0.178568 -2.443508 0.358709 14 1 0 1.916418 -1.264356 -0.907730 15 1 0 0.161893 -1.100002 1.520747 16 1 0 0.155499 1.101402 1.520626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097655 0.000000 3 H 1.098645 1.777880 0.000000 4 C 1.537322 2.201792 2.199076 0.000000 5 H 2.199051 2.959273 2.360527 1.098617 0.000000 6 H 2.201886 2.369897 2.958550 1.097613 1.777933 7 C 2.532870 3.454048 2.821074 2.911361 3.333822 8 C 1.660673 2.239092 2.241336 2.629412 3.376475 9 C 2.629779 3.379143 3.378065 1.661206 2.241706 10 C 2.912148 3.887315 3.336320 2.532740 2.819734 11 H 3.320685 4.227487 3.316085 3.863685 4.120210 12 H 2.279559 2.587093 2.527666 3.565195 4.233499 13 H 3.565581 4.274624 4.235330 2.280043 2.528778 14 H 3.864756 4.888021 4.123367 3.320604 3.314841 15 H 2.900162 3.373867 3.857273 2.242682 3.111665 16 H 2.242341 2.484207 3.111317 2.900920 3.857095 6 7 8 9 10 6 H 0.000000 7 C 3.887188 0.000000 8 C 3.379882 1.492402 0.000000 9 C 2.239406 2.419705 2.703439 0.000000 10 C 3.453956 1.342083 2.419883 1.492337 0.000000 11 H 4.887572 1.082780 2.226692 3.438827 2.140536 12 H 4.275508 2.174944 1.096098 3.796843 3.360198 13 H 2.586697 3.360114 3.796819 1.096061 2.174991 14 H 4.227075 2.140554 3.439012 2.226693 1.082780 15 H 2.485155 2.764690 2.677483 1.103741 2.165479 16 H 3.376173 2.165374 1.103779 2.677766 2.764704 11 12 13 14 15 11 H 0.000000 12 H 2.452227 0.000000 13 H 4.293203 4.888048 0.000000 14 H 2.540471 4.293263 2.452426 0.000000 15 H 3.820354 3.730331 1.776406 3.000479 0.000000 16 H 3.000257 1.776372 3.730545 3.820283 2.201413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178589 4.4041775 2.6636497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062335226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.142826528755E-01 A.U. after 11 cycles NFock= 10 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=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038576793 0.007840745 0.018655602 2 1 0.000292815 -0.001366472 -0.000379163 3 1 0.000272021 -0.001504684 0.000636629 4 6 0.038701364 -0.007670342 0.018751276 5 1 0.000266308 0.001492664 0.000644618 6 1 0.000281575 0.001373464 -0.000376469 7 6 -0.002791965 -0.001055083 -0.002368436 8 6 -0.036821608 -0.011319121 -0.017886033 9 6 -0.037011771 0.011142374 -0.017964573 10 6 -0.002811100 0.001058040 -0.002376874 11 1 0.001781213 0.000990932 0.003467203 12 1 -0.001889250 -0.000608872 -0.001444696 13 1 -0.001900398 0.000600440 -0.001451071 14 1 0.001784612 -0.000976520 0.003466837 15 1 0.000638236 -0.001085103 -0.000687842 16 1 0.000631155 0.001087539 -0.000687009 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701364 RMS 0.012511604 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813432 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13525 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270320 0.767825 -0.154201 2 1 0 -2.088400 1.170530 0.460074 3 1 0 -1.394115 1.168455 -1.171886 4 6 0 -1.265121 -0.775577 -0.155236 5 1 0 -1.384676 -1.175618 -1.173638 6 1 0 -2.081194 -1.184721 0.457393 7 6 0 1.238567 0.674387 -0.305359 8 6 0 0.125889 1.347397 0.437616 9 6 0 0.134523 -1.346624 0.437841 10 6 0 1.243053 -0.666807 -0.305038 11 1 0 1.918018 1.281624 -0.888884 12 1 0 0.152614 2.441530 0.349560 13 1 0 0.168010 -2.440569 0.350142 14 1 0 1.926571 -1.269798 -0.888214 15 1 0 0.164875 -1.106249 1.516981 16 1 0 0.158443 1.107659 1.516865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099436 0.000000 3 H 1.100687 1.773508 0.000000 4 C 1.543411 2.200847 2.197607 0.000000 5 H 2.197568 2.944258 2.344093 1.100669 0.000000 6 H 2.200909 2.355264 2.943478 1.099403 1.773550 7 C 2.515172 3.449747 2.815313 2.897134 3.325332 8 C 1.623437 2.221454 2.221019 2.606415 3.353141 9 C 2.606721 3.358266 3.354635 1.623835 2.221278 10 C 2.897924 3.880694 3.327802 2.514996 2.813950 11 H 3.311985 4.228879 3.326127 3.860400 4.126368 12 H 2.253842 2.578720 2.515530 3.551699 4.215111 13 H 3.552034 4.259520 4.216854 2.254211 2.516514 14 H 3.861449 4.888054 4.129467 3.311858 3.324860 15 H 2.892194 3.373132 3.851587 2.224980 3.105696 16 H 2.224705 2.483759 3.105400 2.892928 3.851413 6 7 8 9 10 6 H 0.000000 7 C 3.880578 0.000000 8 C 3.359051 1.497667 0.000000 9 C 2.221710 2.419865 2.694036 0.000000 10 C 3.449659 1.341202 2.420044 1.497617 0.000000 11 H 4.887639 1.082078 2.230618 3.442200 2.143091 12 H 4.260425 2.175088 1.097996 3.789226 3.358469 13 H 2.578289 3.358381 3.789210 1.097965 2.175134 14 H 4.228483 2.143111 3.442382 2.230640 1.082076 15 H 2.484695 2.764851 2.680844 1.106004 2.162251 16 H 3.375420 2.162150 1.106035 2.681114 2.764858 11 12 13 14 15 11 H 0.000000 12 H 2.448628 0.000000 13 H 4.295630 4.882123 0.000000 14 H 2.551436 4.295691 2.448830 0.000000 15 H 3.816233 3.734937 1.772550 2.985847 0.000000 16 H 2.985632 1.772525 3.735138 3.816148 2.213917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456853 4.4638860 2.6832464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265570868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.825918284821E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028926263 0.004431034 0.014596475 2 1 0.000388436 -0.001125989 -0.000144981 3 1 0.000330203 -0.001300433 0.000541535 4 6 0.029019744 -0.004317119 0.014677393 5 1 0.000324252 0.001289829 0.000548663 6 1 0.000380269 0.001131475 -0.000141784 7 6 -0.002813407 -0.000632135 -0.001527841 8 6 -0.027065856 -0.007486864 -0.014563213 9 6 -0.027223640 0.007368623 -0.014630390 10 6 -0.002835710 0.000635466 -0.001536295 11 1 0.001533914 0.000791154 0.003165634 12 1 -0.001628715 -0.000383414 -0.001416774 13 1 -0.001637352 0.000376314 -0.001422314 14 1 0.001535489 -0.000779084 0.003165548 15 1 0.000385980 -0.001041142 -0.000656551 16 1 0.000380130 0.001042285 -0.000655104 ------------------------------------------------------------------- Cartesian Forces: Max 0.029019744 RMS 0.009380016 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625518 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39647 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253816 0.769805 -0.145567 2 1 0 -2.085437 1.162587 0.460014 3 1 0 -1.391663 1.158905 -1.168214 4 6 0 -1.248566 -0.777497 -0.146552 5 1 0 -1.382273 -1.166151 -1.169911 6 1 0 -2.078288 -1.176744 0.457361 7 6 0 1.236694 0.674028 -0.306060 8 6 0 0.110617 1.343702 0.428726 9 6 0 0.119158 -1.342992 0.428910 10 6 0 1.241162 -0.666446 -0.305746 11 1 0 1.930240 1.287527 -0.864779 12 1 0 0.140562 2.439411 0.337866 13 1 0 0.155899 -2.438502 0.338406 14 1 0 1.938799 -1.275607 -0.864109 15 1 0 0.167385 -1.114890 1.512324 16 1 0 0.160909 1.116308 1.512219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101181 0.000000 3 H 1.102817 1.769876 0.000000 4 C 1.547312 2.198227 2.194065 0.000000 5 H 2.194017 2.928159 2.325075 1.102811 0.000000 6 H 2.198256 2.339344 2.927320 1.101157 1.769905 7 C 2.497513 3.444142 2.808322 2.882514 3.315341 8 C 1.587717 2.203731 2.200275 2.584146 3.329222 9 C 2.584375 3.337534 3.330596 1.587957 2.200408 10 C 2.883295 3.872726 3.317759 2.497283 2.806938 11 H 3.305074 4.230407 3.338212 3.858106 4.133568 12 H 2.228359 2.569099 2.501137 3.537349 4.194341 13 H 3.537621 4.243373 4.195973 2.228597 2.501974 14 H 3.859119 4.888002 4.136581 3.304889 3.336917 15 H 2.884527 3.371864 3.845265 2.206949 3.098138 16 H 2.206754 2.480997 3.097905 2.885245 3.845108 6 7 8 9 10 6 H 0.000000 7 C 3.872631 0.000000 8 C 3.338378 1.502140 0.000000 9 C 2.203909 2.420214 2.686707 0.000000 10 C 3.444051 1.340481 2.420387 1.502108 0.000000 11 H 4.887635 1.081459 2.233235 3.445762 2.146009 12 H 4.244308 2.175482 1.099878 3.783559 3.357366 13 H 2.568613 3.357275 3.783553 1.099856 2.175526 14 H 4.230016 2.146031 3.445932 2.233278 1.081454 15 H 2.481899 2.765895 2.687394 1.108217 2.158583 16 H 3.374139 2.158487 1.108239 2.687649 2.765892 11 12 13 14 15 11 H 0.000000 12 H 2.444614 0.000000 13 H 4.298747 4.877937 0.000000 14 H 2.563149 4.298809 2.444810 0.000000 15 H 3.811808 3.743412 1.769227 2.968361 0.000000 16 H 2.968159 1.769215 3.743599 3.811704 2.231208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737174 4.5252520 2.7019338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575777682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.400242854153E-02 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017351607 0.001153189 0.009651477 2 1 0.000355523 -0.000799902 0.000067695 3 1 0.000235134 -0.000997679 0.000390191 4 6 0.017396212 -0.001098577 0.009706783 5 1 0.000229125 0.000988479 0.000395627 6 1 0.000350112 0.000803176 0.000071080 7 6 -0.002294427 -0.000271577 -0.000575845 8 6 -0.015822372 -0.002869827 -0.010307582 9 6 -0.015921931 0.002810011 -0.010352984 10 6 -0.002319568 0.000278221 -0.000584424 11 1 0.001214150 0.000492919 0.002650869 12 1 -0.001219086 -0.000113989 -0.001341602 13 1 -0.001224090 0.000108612 -0.001345790 14 1 0.001213304 -0.000483705 0.002650700 15 1 0.000230704 -0.001029012 -0.000538830 16 1 0.000225605 0.001029661 -0.000537366 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396212 RMS 0.005717908 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005013842 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239461 0.769810 -0.136539 2 1 0 -2.081535 1.154028 0.462912 3 1 0 -1.390244 1.147368 -1.164022 4 6 0 -1.234187 -0.777469 -0.137474 5 1 0 -1.380942 -1.154739 -1.165652 6 1 0 -2.074452 -1.168157 0.460310 7 6 0 1.234466 0.673763 -0.305874 8 6 0 0.097579 1.343246 0.418328 9 6 0 0.106039 -1.342579 0.418471 10 6 0 1.238901 -0.666168 -0.305571 11 1 0 1.947607 1.293180 -0.831885 12 1 0 0.126413 2.439918 0.317921 13 1 0 0.141711 -2.439071 0.318414 14 1 0 1.956139 -1.281132 -0.831223 15 1 0 0.170378 -1.130983 1.506349 16 1 0 0.163823 1.132415 1.506255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102749 0.000000 3 H 1.104992 1.767722 0.000000 4 C 1.547288 2.192976 2.187042 0.000000 5 H 2.187002 2.910921 2.302126 1.104998 0.000000 6 H 2.192978 2.322197 2.910026 1.102736 1.767736 7 C 2.481575 3.437667 2.801754 2.868569 3.304996 8 C 1.557042 2.187768 2.180783 2.565141 3.306802 9 C 2.565266 3.319715 3.308018 1.557123 2.180789 10 C 2.869299 3.863803 3.307303 2.481292 2.800360 11 H 3.303759 4.234366 3.357503 3.859224 4.145232 12 H 2.204859 2.559212 2.483362 3.522811 4.170691 13 H 3.523000 4.227773 4.172175 2.204960 2.484035 14 H 3.860155 4.889540 4.148089 3.303505 3.356177 15 H 2.880927 3.373596 3.841524 2.190874 3.089781 16 H 2.190767 2.476018 3.089616 2.881655 3.841414 6 7 8 9 10 6 H 0.000000 7 C 3.863761 0.000000 8 C 3.320636 1.505054 0.000000 9 C 2.187856 2.421500 2.685838 0.000000 10 C 3.437568 1.339938 2.421650 1.505040 0.000000 11 H 4.889265 1.081173 2.233415 3.449926 2.149027 12 H 4.228745 2.176282 1.101636 3.783888 3.357699 13 H 2.558659 3.357616 3.783893 1.101625 2.176320 14 H 4.233968 2.149050 3.450069 2.233468 1.081166 15 H 2.476861 2.770117 2.703867 1.110131 2.154263 16 H 3.375871 2.154170 1.110146 2.704110 2.770092 11 12 13 14 15 11 H 0.000000 12 H 2.440043 0.000000 13 H 4.302807 4.879012 0.000000 14 H 2.574326 4.302864 2.440212 0.000000 15 H 3.808208 3.763725 1.767231 2.945459 0.000000 16 H 2.945273 1.767229 3.763903 3.808071 2.263408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972891 4.5841623 2.7155838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561958669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.165519868514E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 0.005270263 -0.000923175 0.004413391 2 1 0.000195744 -0.000368027 0.000233584 3 1 -0.000042398 -0.000544159 0.000227256 4 6 0.005259231 0.000925485 0.004435251 5 1 -0.000047996 0.000537085 0.000229957 6 1 0.000192536 0.000369195 0.000236536 7 6 -0.000891473 0.000052747 0.000589147 8 6 -0.004765894 0.001775097 -0.005689168 9 6 -0.004787176 -0.001788295 -0.005704188 10 6 -0.000915309 -0.000039188 0.000580439 11 1 0.000733457 0.000040650 0.001786617 12 1 -0.000623632 0.000130542 -0.001186332 13 1 -0.000623965 -0.000133658 -0.001188343 14 1 0.000729869 -0.000035181 0.001785572 15 1 0.000161008 -0.001035716 -0.000375256 16 1 0.000155733 0.001036597 -0.000374464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704188 RMS 0.002190007 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014474702 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91533 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234658 0.768050 -0.128592 2 1 0 -2.078050 1.148447 0.472894 3 1 0 -1.397646 1.137751 -1.158553 4 6 0 -1.229434 -0.775740 -0.129491 5 1 0 -1.388497 -1.145313 -1.160122 6 1 0 -2.071049 -1.162549 0.470378 7 6 0 1.234251 0.673657 -0.302106 8 6 0 0.092048 1.351314 0.405971 9 6 0 0.100511 -1.350661 0.406095 10 6 0 1.238627 -0.666017 -0.301830 11 1 0 1.970457 1.293555 -0.795285 12 1 0 0.115314 2.446891 0.281147 13 1 0 0.130664 -2.446102 0.281612 14 1 0 1.978881 -1.281331 -0.794676 15 1 0 0.174638 -1.164646 1.498738 16 1 0 0.167898 1.166116 1.498648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103539 0.000000 3 H 1.106374 1.767678 0.000000 4 C 1.543800 2.187583 2.179154 0.000000 5 H 2.179147 2.898890 2.283083 1.106384 0.000000 6 H 2.187585 2.311009 2.897977 1.103530 1.767683 7 C 2.476798 3.434733 2.806379 2.863615 3.305094 8 C 1.544702 2.180587 2.170837 2.560741 3.298153 9 C 2.560762 3.316042 3.299211 1.544714 2.170795 10 C 2.864210 3.859123 3.307188 2.476503 2.805026 11 H 3.315629 4.244967 3.391217 3.868406 4.166984 12 H 2.192901 2.556085 2.464879 3.516010 4.152425 13 H 3.516127 4.223245 4.153770 2.192939 2.465461 14 H 3.869168 4.895840 4.169568 3.315324 3.389880 15 H 2.893032 3.387826 3.851533 2.184902 3.084365 16 H 2.184841 2.469163 3.084225 2.893817 3.851510 6 7 8 9 10 6 H 0.000000 7 C 3.859195 0.000000 8 C 3.317024 1.505065 0.000000 9 C 2.180640 2.425855 2.701988 0.000000 10 C 3.434647 1.339681 2.425954 1.505059 0.000000 11 H 4.895724 1.081434 2.230420 3.454256 2.149185 12 H 4.224222 2.176365 1.102910 3.799635 3.360341 13 H 2.555519 3.360286 3.799649 1.102904 2.176393 14 H 4.244573 2.149203 3.454347 2.230455 1.081427 15 H 2.469947 2.783016 2.744270 1.110840 2.150058 16 H 3.390119 2.149963 1.110853 2.744517 2.782964 11 12 13 14 15 11 H 0.000000 12 H 2.435250 0.000000 13 H 4.304600 4.893017 0.000000 14 H 2.574899 4.304638 2.435363 0.000000 15 H 3.811858 3.811725 1.767897 2.920387 0.000000 16 H 2.920203 1.767896 3.811913 3.811691 2.330772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963166 4.6134975 2.7083679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165089409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.587673114438E-03 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-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 -0.000120135 -0.000313990 0.001840804 2 1 0.000076796 -0.000069951 0.000303386 3 1 -0.000300046 -0.000152036 0.000177503 4 6 -0.000138505 0.000299734 0.001848225 5 1 -0.000303900 0.000147452 0.000178597 6 1 0.000075147 0.000070803 0.000305520 7 6 0.000628336 0.000155288 0.001535258 8 6 -0.000446010 0.003136891 -0.003415762 9 6 -0.000432954 -0.003137133 -0.003417695 10 6 0.000613669 -0.000138697 0.001526898 11 1 0.000261689 -0.000239011 0.000837169 12 1 -0.000155498 0.000054622 -0.000940269 13 1 -0.000154347 -0.000055717 -0.000940429 14 1 0.000258244 0.000240861 0.000834858 15 1 0.000071592 -0.000932175 -0.000337090 16 1 0.000065922 0.000933058 -0.000336972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417695 RMS 0.001135509 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029666719 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16567 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236440 0.767523 -0.122467 2 1 0 -2.074999 1.146316 0.487432 3 1 0 -1.413337 1.133715 -1.151835 4 6 0 -1.231269 -0.775263 -0.123339 5 1 0 -1.404331 -1.141470 -1.153363 6 1 0 -2.068061 -1.160377 0.485012 7 6 0 1.237084 0.673566 -0.295484 8 6 0 0.090802 1.362112 0.393534 9 6 0 0.099317 -1.361461 0.393650 10 6 0 1.241416 -0.665875 -0.295240 11 1 0 1.988079 1.289681 -0.771141 12 1 0 0.110895 2.454847 0.240469 13 1 0 0.126331 -2.454091 0.240938 14 1 0 1.996389 -1.277316 -0.770617 15 1 0 0.176908 -1.202999 1.490373 16 1 0 0.169927 1.204507 1.490283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103921 0.000000 3 H 1.106792 1.767810 0.000000 4 C 1.542794 2.185723 2.176040 0.000000 5 H 2.176049 2.894126 2.275203 1.106801 0.000000 6 H 2.185731 2.306704 2.893231 1.103914 1.767815 7 C 2.481347 3.436036 2.823085 2.867317 3.317738 8 C 1.543167 2.178549 2.168587 2.565814 3.300945 9 C 2.565774 3.320450 3.301901 1.543167 2.168549 10 C 2.867795 3.859432 3.319637 2.481065 2.821798 11 H 3.330308 4.255956 3.426206 3.879154 4.191066 12 H 2.189543 2.559566 2.450957 3.516727 4.143933 13 H 3.516817 4.227238 4.145207 2.189575 2.451525 14 H 3.879774 4.902334 4.193404 3.329985 3.424886 15 H 2.912347 3.405328 3.869157 2.184030 3.081143 16 H 2.183984 2.459429 3.080995 2.913179 3.869207 6 7 8 9 10 6 H 0.000000 7 C 3.859599 0.000000 8 C 3.321447 1.504262 0.000000 9 C 2.178602 2.431205 2.723587 0.000000 10 C 3.435981 1.339448 2.431266 1.504261 0.000000 11 H 4.902344 1.081592 2.227415 3.457270 2.146668 12 H 4.228179 2.174514 1.103586 3.819399 3.362137 13 H 2.559028 3.362106 3.819418 1.103581 2.174539 14 H 4.255589 2.146680 3.457325 2.227439 1.081586 15 H 2.460174 2.799063 2.791105 1.110825 2.147113 16 H 3.407614 2.147018 1.110837 2.791376 2.799019 11 12 13 14 15 11 H 0.000000 12 H 2.429977 0.000000 13 H 4.301888 4.908962 0.000000 14 H 2.567011 4.301910 2.430054 0.000000 15 H 3.822073 3.866065 1.768863 2.903121 0.000000 16 H 2.902925 1.768862 3.866277 3.821921 2.407516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809555 4.6164912 2.6887111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094664207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.138171525009E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-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 -0.000510955 -0.000002984 0.001319117 2 1 0.000087650 -0.000042033 0.000274872 3 1 -0.000314346 -0.000066495 0.000180129 4 6 -0.000520728 -0.000007009 0.001325464 5 1 -0.000316888 0.000063070 0.000181217 6 1 0.000086878 0.000043179 0.000276614 7 6 0.000775162 0.000069204 0.001581638 8 6 -0.000198895 0.002407629 -0.002749102 9 6 -0.000186129 -0.002407939 -0.002751061 10 6 0.000767257 -0.000057850 0.001574015 11 1 0.000218255 -0.000128760 0.000458059 12 1 -0.000065740 -0.000062177 -0.000736796 13 1 -0.000065583 0.000061403 -0.000736756 14 1 0.000216524 0.000130216 0.000456096 15 1 0.000016294 -0.000741415 -0.000326669 16 1 0.000011243 0.000741962 -0.000326838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751061 RMS 0.000917501 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025172328 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42629 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239174 0.767308 -0.116452 2 1 0 -2.071285 1.144300 0.503992 3 1 0 -1.431922 1.131044 -1.144083 4 6 0 -1.234042 -0.775088 -0.117293 5 1 0 -1.423041 -1.138992 -1.145569 6 1 0 -2.064396 -1.158306 0.501678 7 6 0 1.240920 0.673437 -0.288021 8 6 0 0.089786 1.372378 0.380495 9 6 0 0.098360 -1.371730 0.380602 10 6 0 1.245220 -0.665700 -0.287814 11 1 0 2.004359 1.285856 -0.749564 12 1 0 0.107599 2.461338 0.198869 13 1 0 0.123103 -2.460611 0.199344 14 1 0 2.012581 -1.273364 -0.749126 15 1 0 0.178073 -1.241520 1.480910 16 1 0 0.170828 1.243057 1.480822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104302 0.000000 3 H 1.107014 1.767799 0.000000 4 C 1.542405 2.184266 2.174119 0.000000 5 H 2.174136 2.890449 2.270054 1.107022 0.000000 6 H 2.184276 2.302617 2.889581 1.104295 1.767804 7 C 2.487793 3.437979 2.843647 2.872771 3.334213 8 C 1.542465 2.176579 2.167527 2.571366 3.305222 9 C 2.571293 3.324604 3.306102 1.542459 2.167493 10 C 2.873168 3.860345 3.335952 2.487526 2.842422 11 H 3.345180 4.266417 3.462316 3.890308 4.217081 12 H 2.186999 2.564220 2.437894 3.517728 4.136756 13 H 3.517810 4.231257 4.137981 2.187028 2.438447 14 H 3.890826 4.908499 4.219214 3.344855 3.461028 15 H 2.931816 3.421420 3.887381 2.183089 3.077737 16 H 2.183055 2.447656 3.077577 2.932668 3.887480 6 7 8 9 10 6 H 0.000000 7 C 3.860573 0.000000 8 C 3.325589 1.503510 0.000000 9 C 2.176631 2.436229 2.744122 0.000000 10 C 3.437952 1.339144 2.436273 1.503511 0.000000 11 H 4.908594 1.082089 2.224884 3.460183 2.144312 12 H 4.232148 2.172112 1.104147 3.837385 3.362947 13 H 2.563700 3.362930 3.837412 1.104141 2.172136 14 H 4.266086 2.144321 3.460222 2.224905 1.082084 15 H 2.448364 2.815283 2.837458 1.110849 2.144471 16 H 3.423666 2.144381 1.110861 2.837754 2.815270 11 12 13 14 15 11 H 0.000000 12 H 2.424661 0.000000 13 H 4.298321 4.921974 0.000000 14 H 2.559233 4.298331 2.424722 0.000000 15 H 3.833792 3.919152 1.769638 2.887818 0.000000 16 H 2.887609 1.769635 3.919391 3.833679 2.484587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664695 4.6144402 2.6679476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857619991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.715629286361E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000452385 0.000024361 0.001006144 2 1 0.000091229 -0.000037574 0.000213145 3 1 -0.000255022 -0.000047586 0.000170799 4 6 -0.000457895 -0.000030299 0.001011416 5 1 -0.000256803 0.000045120 0.000171847 6 1 0.000090982 0.000038770 0.000214483 7 6 0.000646962 0.000063719 0.001283016 8 6 -0.000141289 0.001726010 -0.002147569 9 6 -0.000130866 -0.001726621 -0.002149307 10 6 0.000643147 -0.000056463 0.001277145 11 1 0.000156699 -0.000087808 0.000345416 12 1 -0.000044932 -0.000124454 -0.000555295 13 1 -0.000045461 0.000123799 -0.000555357 14 1 0.000155772 0.000088793 0.000344001 15 1 0.000001986 -0.000566345 -0.000314846 16 1 -0.000002125 0.000566577 -0.000315037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149307 RMS 0.000705567 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033010714 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68756 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242105 0.767095 -0.110409 2 1 0 -2.067119 1.142286 0.521160 3 1 0 -1.451266 1.128720 -1.135756 4 6 0 -1.237003 -0.774905 -0.111217 5 1 0 -1.442499 -1.136854 -1.137198 6 1 0 -2.060265 -1.156229 0.518955 7 6 0 1.245000 0.673295 -0.280377 8 6 0 0.088772 1.381971 0.367196 9 6 0 0.097409 -1.381331 0.367293 10 6 0 1.249279 -0.665519 -0.280204 11 1 0 2.020296 1.282363 -0.727627 12 1 0 0.104468 2.466390 0.157236 13 1 0 0.120024 -2.465695 0.157709 14 1 0 2.028451 -1.269750 -0.727267 15 1 0 0.178981 -1.279584 1.470530 16 1 0 0.171463 1.281139 1.470444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104670 0.000000 3 H 1.107184 1.767718 0.000000 4 C 1.542009 2.182800 2.172413 0.000000 5 H 2.172435 2.887002 2.265591 1.107191 0.000000 6 H 2.182810 2.298527 2.886164 1.104664 1.767725 7 C 2.494670 3.439847 2.865124 2.878583 3.351631 8 C 1.541886 2.174630 2.166730 2.576563 3.309452 9 C 2.576476 3.328288 3.310273 1.541876 2.166697 10 C 2.878925 3.861197 3.353238 2.494418 2.863959 11 H 3.360017 4.276219 3.498845 3.901578 4.243972 12 H 2.184604 2.569334 2.425180 3.518183 4.129411 13 H 3.518268 4.234763 4.130596 2.184631 2.425712 14 H 3.902023 4.914283 4.245933 3.359700 3.497599 15 H 2.950889 3.436819 3.905171 2.182118 3.074055 16 H 2.182089 2.435502 3.073883 2.951736 3.905299 6 7 8 9 10 6 H 0.000000 7 C 3.861459 0.000000 8 C 3.329242 1.502810 0.000000 9 C 2.174679 2.440887 2.763316 0.000000 10 C 3.439845 1.338821 2.440927 1.502812 0.000000 11 H 4.914435 1.082626 2.222464 3.462890 2.142171 12 H 4.235597 2.169680 1.104669 3.853457 3.363154 13 H 2.568824 3.363146 3.853492 1.104664 2.169705 14 H 4.275927 2.142179 3.462923 2.222484 1.082621 15 H 2.436172 2.831221 2.882596 1.110918 2.141888 16 H 3.438998 2.141806 1.110928 2.882911 2.831243 11 12 13 14 15 11 H 0.000000 12 H 2.419773 0.000000 13 H 4.294507 4.932110 0.000000 14 H 2.552126 4.294508 2.419827 0.000000 15 H 3.845244 3.970216 1.770265 2.872447 0.000000 16 H 2.872229 1.770261 3.970477 3.845176 2.560734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537141 4.6108825 2.6477766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651843520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.115121577224E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-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 -0.000328985 0.000037269 0.000742044 2 1 0.000084709 -0.000030561 0.000149157 3 1 -0.000184637 -0.000037219 0.000149989 4 6 -0.000332050 -0.000040737 0.000745994 5 1 -0.000185869 0.000035566 0.000150920 6 1 0.000084752 0.000031645 0.000150068 7 6 0.000469314 0.000070521 0.000960632 8 6 -0.000095221 0.001208763 -0.001581708 9 6 -0.000087523 -0.001209429 -0.001583049 10 6 0.000467698 -0.000065881 0.000956743 11 1 0.000091038 -0.000069632 0.000268982 12 1 -0.000030982 -0.000160962 -0.000394959 13 1 -0.000031906 0.000160512 -0.000395107 14 1 0.000090537 0.000070150 0.000268054 15 1 -0.000003886 -0.000418065 -0.000293819 16 1 -0.000006990 0.000418060 -0.000293940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583049 RMS 0.000516392 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045027396 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94887 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244996 0.766884 -0.104327 2 1 0 -2.062568 1.140326 0.538470 3 1 0 -1.470699 1.126521 -1.127032 4 6 0 -1.239920 -0.774719 -0.105102 5 1 0 -1.462038 -1.134832 -1.128431 6 1 0 -2.055742 -1.154202 0.536370 7 6 0 1.249042 0.673148 -0.272643 8 6 0 0.087763 1.391141 0.353756 9 6 0 0.096463 -1.390509 0.353842 10 6 0 1.253307 -0.665337 -0.272499 11 1 0 2.035773 1.279081 -0.705212 12 1 0 0.101442 2.470244 0.115503 13 1 0 0.117037 -2.469581 0.115967 14 1 0 2.043877 -1.266353 -0.704917 15 1 0 0.179794 -1.317618 1.459331 16 1 0 0.172001 1.319181 1.459245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105020 0.000000 3 H 1.107343 1.767596 0.000000 4 C 1.541612 2.181361 2.170787 0.000000 5 H 2.170811 2.883668 2.261370 1.107348 0.000000 6 H 2.181369 2.294539 2.882860 1.105015 1.767604 7 C 2.501468 3.441355 2.886611 2.884323 3.369142 8 C 1.541358 2.172775 2.166002 2.581520 3.313503 9 C 2.581430 3.331761 3.314277 1.541346 2.165971 10 C 2.884624 3.861750 3.370637 2.501233 2.885505 11 H 3.374441 4.285136 3.535047 3.912594 4.270922 12 H 2.182351 2.574980 2.412699 3.518196 4.121700 13 H 3.518291 4.237997 4.122851 2.182374 2.413205 14 H 3.912985 4.919452 4.272736 3.374137 3.533851 15 H 2.969883 3.452197 3.922655 2.181233 3.070104 16 H 2.181208 2.423451 3.069921 2.970711 3.922796 6 7 8 9 10 6 H 0.000000 7 C 3.862034 0.000000 8 C 3.332677 1.502151 0.000000 9 C 2.172820 2.445322 2.781664 0.000000 10 C 3.441375 1.338492 2.445361 1.502153 0.000000 11 H 4.919643 1.083151 2.220070 3.465434 2.140153 12 H 4.238771 2.167302 1.105176 3.868106 3.362916 13 H 2.574476 3.362915 3.868149 1.105171 2.167328 14 H 4.284886 2.140161 3.465465 2.220091 1.083147 15 H 2.424084 2.847134 2.927139 1.111019 2.139424 16 H 3.454295 2.139349 1.111027 2.927464 2.847187 11 12 13 14 15 11 H 0.000000 12 H 2.415384 0.000000 13 H 4.290496 4.939849 0.000000 14 H 2.545448 4.290490 2.415434 0.000000 15 H 3.856520 4.019939 1.770758 2.856817 0.000000 16 H 2.856594 1.770753 4.020216 3.856489 2.636811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416836 4.6071123 2.6283967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490896096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.146047794203E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.48D-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 -0.000199074 0.000049492 0.000506217 2 1 0.000074846 -0.000023903 0.000090434 3 1 -0.000117631 -0.000029235 0.000126208 4 6 -0.000200642 -0.000051460 0.000508757 5 1 -0.000118428 0.000028251 0.000126985 6 1 0.000075028 0.000024800 0.000090939 7 6 0.000290581 0.000078719 0.000667275 8 6 -0.000052426 0.000807870 -0.001061730 9 6 -0.000047299 -0.000808364 -0.001062627 10 6 0.000290138 -0.000075924 0.000665113 11 1 0.000031844 -0.000056879 0.000197297 12 1 -0.000019185 -0.000187016 -0.000253043 13 1 -0.000020359 0.000186789 -0.000253207 14 1 0.000031563 0.000056997 0.000196744 15 1 -0.000008400 -0.000290528 -0.000272665 16 1 -0.000010557 0.000290391 -0.000272698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062627 RMS 0.000351449 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066019939 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21019 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247718 0.766689 -0.098213 2 1 0 -2.057638 1.138410 0.555735 3 1 0 -1.489926 1.124379 -1.117994 4 6 0 -1.242662 -0.774544 -0.098960 5 1 0 -1.481359 -1.132856 -1.119355 6 1 0 -2.050837 -1.152218 0.553731 7 6 0 1.252894 0.672999 -0.264823 8 6 0 0.086775 1.400062 0.340239 9 6 0 0.095536 -1.399440 0.340316 10 6 0 1.257148 -0.665157 -0.264703 11 1 0 2.050586 1.275926 -0.682550 12 1 0 0.098532 2.473029 0.073570 13 1 0 0.114156 -2.472397 0.074020 14 1 0 2.058649 -1.263089 -0.682307 15 1 0 0.180529 -1.355955 1.447337 16 1 0 0.172461 1.357519 1.447251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 H 1.107502 1.767446 0.000000 4 C 1.541241 2.179955 2.169211 0.000000 5 H 2.169237 2.880395 2.257251 1.107506 0.000000 6 H 2.179962 2.290639 2.879614 1.105345 1.767455 7 C 2.507906 3.442317 2.907697 2.889756 3.386366 8 C 1.540867 2.171038 2.165278 2.586351 3.317398 9 C 2.586262 3.335153 3.318134 1.540854 2.165249 10 C 2.890026 3.861836 3.387766 2.507686 2.906646 11 H 3.388153 4.292991 3.570406 3.923071 4.297402 12 H 2.180251 2.581233 2.400392 3.517854 4.113579 13 H 3.517960 4.241069 4.114702 2.180272 2.400872 14 H 3.923420 4.923796 4.299094 3.387865 3.569262 15 H 2.989018 3.467881 3.939974 2.180492 3.065869 16 H 2.180470 2.411670 3.065676 2.989822 3.940121 6 7 8 9 10 6 H 0.000000 7 C 3.862134 0.000000 8 C 3.336030 1.501518 0.000000 9 C 2.171078 2.449627 2.799515 0.000000 10 C 3.442358 1.338163 2.449665 1.501520 0.000000 11 H 4.924017 1.083665 2.217671 3.467860 2.138210 12 H 4.241787 2.164987 1.105671 3.881646 3.362295 13 H 2.580734 3.362299 3.881696 1.105667 2.165013 14 H 4.292780 2.138217 3.467891 2.217693 1.083661 15 H 2.412267 2.863235 2.971546 1.111130 2.137146 16 H 3.469901 2.137078 1.111138 2.971875 2.863311 11 12 13 14 15 11 H 0.000000 12 H 2.411491 0.000000 13 H 4.286267 4.945451 0.000000 14 H 2.539028 4.286255 2.411537 0.000000 15 H 3.867859 4.068793 1.771114 2.841011 0.000000 16 H 2.840786 1.771109 4.069081 3.867856 2.713486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296594 4.6038767 2.6098667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376468417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.165854736019E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.46D-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 -0.000086398 0.000060087 0.000297807 2 1 0.000063590 -0.000018109 0.000039052 3 1 -0.000058507 -0.000022515 0.000102551 4 6 -0.000086925 -0.000061069 0.000298982 5 1 -0.000058938 0.000022079 0.000103126 6 1 0.000063807 0.000018783 0.000039205 7 6 0.000134974 0.000086320 0.000406272 8 6 -0.000015197 0.000482463 -0.000597055 9 6 -0.000012283 -0.000482646 -0.000597478 10 6 0.000135133 -0.000084955 0.000405324 11 1 -0.000016664 -0.000046008 0.000131118 12 1 -0.000009255 -0.000206433 -0.000126854 13 1 -0.000010594 0.000206374 -0.000126971 14 1 -0.000016832 0.000045807 0.000130833 15 1 -0.000012301 -0.000177319 -0.000252965 16 1 -0.000013609 0.000177142 -0.000252947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597478 RMS 0.000211602 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109167884 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47152 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250229 0.766512 -0.092069 2 1 0 -2.052327 1.136522 0.572920 3 1 0 -1.508863 1.122280 -1.108659 4 6 0 -1.245189 -0.774385 -0.092800 5 1 0 -1.500358 -1.130903 -1.110008 6 1 0 -2.045555 -1.150278 0.570969 7 6 0 1.256507 0.672850 -0.256919 8 6 0 0.085810 1.408789 0.326666 9 6 0 0.094631 -1.408174 0.326738 10 6 0 1.260754 -0.664981 -0.256815 11 1 0 2.064678 1.272864 -0.659745 12 1 0 0.095749 2.474764 0.031420 13 1 0 0.111393 -2.474164 0.031868 14 1 0 2.072708 -1.259929 -0.659535 15 1 0 0.181173 -1.394660 1.434523 16 1 0 0.172840 1.396231 1.434431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105658 0.000000 3 H 1.107664 1.767276 0.000000 4 C 1.540906 2.178583 2.167679 0.000000 5 H 2.167705 2.877174 2.253199 1.107668 0.000000 6 H 2.178588 2.286811 2.876405 1.105654 1.767285 7 C 2.513896 3.442674 2.928263 2.894807 3.403173 8 C 1.540408 2.169424 2.164539 2.591092 3.321143 9 C 2.591005 3.338489 3.321860 1.540395 2.164510 10 C 2.895056 3.861396 3.404515 2.513686 2.927244 11 H 3.401067 4.299742 3.604774 3.932922 4.323229 12 H 2.178309 2.588115 2.388258 3.517174 4.105027 13 H 3.517294 4.243993 4.106147 2.178326 2.388718 14 H 3.933242 4.927254 4.324845 3.400791 3.603661 15 H 3.008331 3.483929 3.957143 2.179899 3.061331 16 H 2.179879 2.400212 3.061125 3.009122 3.957293 6 7 8 9 10 6 H 0.000000 7 C 3.861710 0.000000 8 C 3.339345 1.500902 0.000000 9 C 2.169459 2.453828 2.816976 0.000000 10 C 3.442734 1.337838 2.453867 1.500904 0.000000 11 H 4.927503 1.084170 2.215265 3.470187 2.136326 12 H 4.244670 2.162728 1.106152 3.894152 3.361297 13 H 2.587611 3.361307 3.894211 1.106148 2.162756 14 H 4.299565 2.136333 3.470217 2.215288 1.084166 15 H 2.400784 2.879568 3.015918 1.111242 2.135076 16 H 3.485907 2.135013 1.111250 3.016254 2.879664 11 12 13 14 15 11 H 0.000000 12 H 2.408102 0.000000 13 H 4.281806 4.948953 0.000000 14 H 2.532805 4.281789 2.408145 0.000000 15 H 3.879333 4.116847 1.771338 2.825090 0.000000 16 H 2.824862 1.771332 4.117149 3.879353 2.790903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174323 4.6014119 2.5921932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309222168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.175963112707E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001323 0.000068525 0.000115870 2 1 0.000052002 -0.000013213 -0.000004976 3 1 -0.000008298 -0.000016744 0.000080475 4 6 0.000001590 -0.000068691 0.000115764 5 1 -0.000008450 0.000016719 0.000080690 6 1 0.000052082 0.000013622 -0.000005045 7 6 0.000010951 0.000093130 0.000175757 8 6 0.000015891 0.000211589 -0.000190324 9 6 0.000017022 -0.000211392 -0.000190297 10 6 0.000011471 -0.000092873 0.000175605 11 1 -0.000055060 -0.000036661 0.000072296 12 1 -0.000001087 -0.000219762 -0.000015103 13 1 -0.000002517 0.000219685 -0.000015168 14 1 -0.000055175 0.000036218 0.000072193 15 1 -0.000015587 -0.000075357 -0.000233819 16 1 -0.000016157 0.000075204 -0.000233917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233917 RMS 0.000105563 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227992641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73287 # OF POINTS ALONG THE PATH = 22 # 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 -1.501573 0.679061 -0.255547 2 1 0 -2.004561 1.242567 0.520773 3 1 0 -1.314003 1.242811 -1.161867 4 6 0 -1.497004 -0.688082 -0.256928 5 1 0 -1.304691 -1.248738 -1.164122 6 1 0 -1.996339 -1.256726 0.517947 7 6 0 1.229620 0.715098 -0.278740 8 6 0 0.365659 1.416220 0.518251 9 6 0 0.374943 -1.414017 0.518748 10 6 0 1.234379 -0.707674 -0.278359 11 1 0 1.810361 1.225640 -1.046961 12 1 0 0.236571 2.484554 0.408089 13 1 0 0.252591 -2.483166 0.409111 14 1 0 1.818770 -1.214739 -1.046126 15 1 0 0.027090 -1.036087 1.475468 16 1 0 0.021120 1.036657 1.475551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083148 0.000000 3 H 1.083702 1.818831 0.000000 4 C 1.367152 2.142391 2.140269 0.000000 5 H 2.140252 3.087926 2.491567 1.083660 0.000000 6 H 2.142512 2.499308 3.087886 1.083108 1.818735 7 C 2.731529 3.373036 2.743795 3.066573 3.326151 8 C 2.151447 2.376574 2.382043 2.915220 3.566854 9 C 2.915789 3.566439 3.568717 2.152404 2.383388 10 C 3.067407 3.864296 3.328547 2.731538 2.743028 11 H 3.448766 4.124525 3.126523 3.901942 3.979927 12 H 2.592559 2.564742 2.531989 3.676024 4.334144 13 H 3.676757 4.357556 4.336483 2.593649 2.534561 14 H 3.903354 4.807430 3.983367 3.448849 3.125874 15 H 2.876623 3.198642 3.734627 2.333488 2.964169 16 H 2.333060 2.248863 2.963280 2.877657 3.734793 6 7 8 9 10 6 H 0.000000 7 C 3.863885 0.000000 8 C 3.567026 1.368648 0.000000 9 C 2.376494 2.428907 2.830253 0.000000 10 C 3.372403 1.422780 2.429031 1.368551 0.000000 11 H 4.806458 1.089989 2.138545 3.388164 2.158751 12 H 4.358341 2.142161 1.081729 3.902595 3.414257 13 H 2.563921 3.414178 3.902551 1.081697 2.142170 14 H 4.123487 2.158761 3.388326 2.138500 1.089997 15 H 2.249399 2.754991 2.654186 1.085885 2.154371 16 H 3.201055 2.154393 1.085909 2.654518 2.755156 11 12 13 14 15 11 H 0.000000 12 H 2.485729 0.000000 13 H 4.278087 4.967746 0.000000 14 H 2.440393 4.278185 2.485868 0.000000 15 H 3.828591 3.684847 1.811631 3.098463 0.000000 16 H 3.098413 1.811713 3.685108 3.828731 2.072752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833910 3.8274223 2.4373493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9253736782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000876 0.000001 -0.002921 Rot= 0.999999 -0.000008 0.001453 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111877150165 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010456012 -0.002452128 -0.004177874 2 1 0.000456174 0.000025510 0.000055551 3 1 0.000361127 0.000022078 0.000292097 4 6 -0.010438235 0.002377188 -0.004155757 5 1 0.000361824 -0.000028415 0.000284726 6 1 0.000456248 -0.000018126 0.000069180 7 6 -0.000179187 0.002603789 0.000643444 8 6 0.010125562 0.003825948 0.003813203 9 6 0.010062801 -0.003781246 0.003830217 10 6 -0.000136521 -0.002563880 0.000609501 11 1 -0.000230620 -0.000163738 -0.000291954 12 1 0.000416693 0.000208476 0.000281395 13 1 0.000424376 -0.000213032 0.000275725 14 1 -0.000232829 0.000162332 -0.000293208 15 1 -0.000493655 0.000062244 -0.000613904 16 1 -0.000497747 -0.000066999 -0.000622342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456012 RMS 0.003366021 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 = 0.000023081 at pt 19 Maximum DWI gradient std dev = 0.033261208 at pt 22 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518895 0.673957 -0.262456 2 1 0 -1.997988 1.244699 0.523329 3 1 0 -1.307319 1.244879 -1.158713 4 6 0 -1.514303 -0.683117 -0.263782 5 1 0 -1.298048 -1.250853 -1.160924 6 1 0 -1.989698 -1.258736 0.520666 7 6 0 1.229035 0.719767 -0.277353 8 6 0 0.382848 1.422348 0.523992 9 6 0 0.392072 -1.420034 0.524473 10 6 0 1.233814 -0.712310 -0.276988 11 1 0 1.806608 1.223053 -1.052955 12 1 0 0.245884 2.489321 0.413820 13 1 0 0.261986 -2.487898 0.414756 14 1 0 1.814969 -1.212155 -1.052143 15 1 0 0.016928 -1.034168 1.467255 16 1 0 0.010892 1.034587 1.467281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082928 0.000000 3 H 1.083510 1.818320 0.000000 4 C 1.357082 2.137748 2.135629 0.000000 5 H 2.135629 3.091019 2.495750 1.083492 0.000000 6 H 2.137811 2.503450 3.090962 1.082911 1.818292 7 C 2.748352 3.366054 2.735987 3.081261 3.324182 8 C 2.189799 2.387455 2.391581 2.941557 3.579156 9 C 2.942083 3.579551 3.580895 2.190584 2.392841 10 C 3.082103 3.861986 3.326467 2.748305 2.735269 11 H 3.461989 4.118263 3.115799 3.909569 3.971241 12 H 2.620561 2.568275 2.536521 3.690767 4.341940 13 H 3.691542 4.364808 4.344208 2.621613 2.539046 14 H 3.910969 4.801758 3.974551 3.462001 3.115157 15 H 2.875473 3.184983 3.720671 2.337604 2.946767 16 H 2.337155 2.229527 2.945802 2.876336 3.720756 6 7 8 9 10 6 H 0.000000 7 C 3.861548 0.000000 8 C 3.580112 1.360811 0.000000 9 C 2.387228 2.433553 2.842398 0.000000 10 C 3.365392 1.432085 2.433614 1.360788 0.000000 11 H 4.800781 1.090159 2.133911 3.387492 2.162371 12 H 4.365453 2.139072 1.081355 3.913652 3.421062 13 H 2.567516 3.421010 3.913639 1.081339 2.139082 14 H 4.117206 2.162392 3.387592 2.133909 1.090161 15 H 2.230024 2.754841 2.656711 1.085571 2.150997 16 H 3.187126 2.150984 1.085589 2.656944 2.754934 11 12 13 14 15 11 H 0.000000 12 H 2.488116 0.000000 13 H 4.279158 4.977245 0.000000 14 H 2.435223 4.279252 2.488186 0.000000 15 H 3.827462 3.684715 1.811391 3.100322 0.000000 16 H 3.100275 1.811423 3.684937 3.827537 2.068764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606464 3.7812804 2.4149719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312117459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000352 -0.000001 -0.000117 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.109542853993 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016029717 -0.003436608 -0.006377685 2 1 0.000432813 0.000089568 0.000077763 3 1 0.000380291 0.000084945 0.000284845 4 6 -0.016018708 0.003321116 -0.006355030 5 1 0.000375834 -0.000085318 0.000285667 6 1 0.000438050 -0.000085713 0.000082507 7 6 -0.000040262 0.003475592 0.000851477 8 6 0.015324452 0.005942929 0.005802563 9 6 0.015322236 -0.005834854 0.005786524 10 6 -0.000033107 -0.003468508 0.000853127 11 1 -0.000275872 -0.000219665 -0.000430480 12 1 0.000831994 0.000405468 0.000506940 13 1 0.000834665 -0.000400193 0.000504873 14 1 -0.000278190 0.000218147 -0.000430550 15 1 -0.000631547 0.000047445 -0.000719985 16 1 -0.000632933 -0.000054349 -0.000722556 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029717 RMS 0.005112701 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 = 0.000017228 at pt 45 Maximum DWI gradient std dev = 0.020722832 at pt 25 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536620 0.670067 -0.269487 2 1 0 -1.994186 1.246517 0.524665 3 1 0 -1.303298 1.246667 -1.156463 4 6 0 -1.532021 -0.679352 -0.270794 5 1 0 -1.294077 -1.252640 -1.158669 6 1 0 -1.985828 -1.260527 0.522054 7 6 0 1.229010 0.723551 -0.276388 8 6 0 0.399809 1.428892 0.530236 9 6 0 0.409034 -1.426460 0.530704 10 6 0 1.233801 -0.716088 -0.276023 11 1 0 1.803605 1.220470 -1.058553 12 1 0 0.258151 2.494989 0.420915 13 1 0 0.274287 -2.493487 0.421832 14 1 0 1.811940 -1.209592 -1.057740 15 1 0 0.009104 -1.033572 1.460003 16 1 0 0.003049 1.033906 1.460019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082746 0.000000 3 H 1.083344 1.817558 0.000000 4 C 1.349427 2.134320 2.132199 0.000000 5 H 2.132199 3.093469 2.499325 1.083328 0.000000 6 H 2.134366 2.507059 3.093427 1.082734 1.817530 7 C 2.766156 3.362168 2.731441 3.097008 3.324112 8 C 2.228258 2.400938 2.403900 2.969564 3.593364 9 C 2.970068 3.594483 3.595028 2.228960 2.405158 10 C 3.097855 3.861712 3.326328 2.766071 2.730773 11 H 3.476014 4.114666 3.108556 3.918710 3.965089 12 H 2.651075 2.577299 2.546478 3.709396 4.353070 13 H 3.710172 4.375405 4.355289 2.652087 2.549010 14 H 3.920117 4.798236 3.968333 3.475991 3.107955 15 H 2.877983 3.175977 3.710496 2.344396 2.933209 16 H 2.343961 2.215635 2.932198 2.878785 3.710574 6 7 8 9 10 6 H 0.000000 7 C 3.861252 0.000000 8 C 3.595039 1.354889 0.000000 9 C 2.400619 2.438506 2.855368 0.000000 10 C 3.361451 1.439648 2.438552 1.354872 0.000000 11 H 4.797236 1.090353 2.130337 3.387744 2.165015 12 H 4.376022 2.137006 1.081009 3.925887 3.427628 13 H 2.576501 3.427585 3.925884 1.080997 2.137010 14 H 4.113562 2.165031 3.387828 2.130337 1.090354 15 H 2.216079 2.755124 2.660987 1.085311 2.148130 16 H 3.178024 2.148118 1.085324 2.661175 2.755190 11 12 13 14 15 11 H 0.000000 12 H 2.490312 0.000000 13 H 4.280634 4.988502 0.000000 14 H 2.430076 4.280725 2.490360 0.000000 15 H 3.826756 3.686797 1.810931 3.101650 0.000000 16 H 3.101614 1.810960 3.686991 3.826810 2.067487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352709 3.7316418 2.3907858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975485541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.106579283844 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 -0.018589129 -0.002910275 -0.007366059 2 1 0.000202381 0.000099786 -0.000003899 3 1 0.000180060 0.000094065 0.000199659 4 6 -0.018575297 0.002779422 -0.007348236 5 1 0.000175826 -0.000095216 0.000199351 6 1 0.000208016 -0.000098068 0.000000083 7 6 0.000415100 0.003236995 0.000644605 8 6 0.017285463 0.007062976 0.006935169 9 6 0.017289981 -0.006942711 0.006923562 10 6 0.000423239 -0.003227768 0.000643971 11 1 -0.000228835 -0.000235219 -0.000448349 12 1 0.001224725 0.000543099 0.000698632 13 1 0.001227874 -0.000534999 0.000697165 14 1 -0.000231026 0.000233639 -0.000448321 15 1 -0.000503214 -0.000059098 -0.000663065 16 1 -0.000505165 0.000053370 -0.000664266 ------------------------------------------------------------------- Cartesian Forces: Max 0.018589129 RMS 0.005837766 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 = 0.000010748 at pt 45 Maximum DWI gradient std dev = 0.011152156 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.554620 0.667268 -0.276600 2 1 0 -1.993551 1.248048 0.524610 3 1 0 -1.302323 1.248161 -1.155315 4 6 0 -1.550008 -0.676679 -0.277891 5 1 0 -1.293145 -1.254146 -1.157523 6 1 0 -1.985130 -1.262054 0.522042 7 6 0 1.229472 0.726550 -0.275772 8 6 0 0.416504 1.435693 0.536842 9 6 0 0.425735 -1.433144 0.537300 10 6 0 1.234270 -0.719079 -0.275408 11 1 0 1.801508 1.217973 -1.063562 12 1 0 0.273635 2.501492 0.429411 13 1 0 0.289808 -2.499887 0.430314 14 1 0 1.809820 -1.207110 -1.062748 15 1 0 0.003985 -1.034484 1.454091 16 1 0 -0.002091 1.034760 1.454100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082545 0.000000 3 H 1.083157 1.816574 0.000000 4 C 1.343956 2.131974 2.129843 0.000000 5 H 2.129842 3.095338 2.502325 1.083143 0.000000 6 H 2.132007 2.510117 3.095308 1.082537 1.816548 7 C 2.784723 3.361614 2.730505 3.113610 3.326295 8 C 2.266603 2.417380 2.419282 2.998846 3.609571 9 C 2.999329 3.611357 3.611168 2.267232 2.420540 10 C 3.114461 3.863735 3.328450 2.784603 2.729881 11 H 3.490871 4.114082 3.105334 3.929332 3.961954 12 H 2.684277 2.592358 2.562389 3.731853 4.367835 13 H 3.732628 4.389719 4.370007 2.685249 2.564924 14 H 3.930747 4.797201 3.965143 3.490817 3.104768 15 H 2.884528 3.172387 3.704850 2.354291 2.924265 16 H 2.353873 2.208021 2.923215 2.885284 3.704927 6 7 8 9 10 6 H 0.000000 7 C 3.863252 0.000000 8 C 3.611911 1.350608 0.000000 9 C 2.416976 2.443637 2.868852 0.000000 10 C 3.360846 1.445637 2.443671 1.350597 0.000000 11 H 4.796175 1.090566 2.127658 3.388795 2.166821 12 H 4.390316 2.135726 1.080686 3.939053 3.433899 13 H 2.591521 3.433864 3.939059 1.080676 2.135727 14 H 4.112933 2.166835 3.388867 2.127660 1.090567 15 H 2.208411 2.755992 2.667076 1.085039 2.145751 16 H 3.174354 2.145740 1.085049 2.667229 2.756036 11 12 13 14 15 11 H 0.000000 12 H 2.492145 0.000000 13 H 4.282450 5.001405 0.000000 14 H 2.425097 4.282538 2.492176 0.000000 15 H 3.826647 3.691315 1.810309 3.102470 0.000000 16 H 3.102444 1.810336 3.691486 3.826686 2.069253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079156 3.6791354 2.3651321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272558628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.103396754627 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-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 -0.019266708 -0.002155405 -0.007602241 2 1 -0.000080427 0.000093110 -0.000106914 3 1 -0.000076664 0.000086270 0.000088318 4 6 -0.019251179 0.002021419 -0.007588622 5 1 -0.000080201 -0.000088555 0.000087602 6 1 -0.000074933 -0.000093615 -0.000103684 7 6 0.000804451 0.002659379 0.000422584 8 6 0.017512938 0.007347575 0.007303678 9 6 0.017523321 -0.007226020 0.007293610 10 6 0.000809673 -0.002649554 0.000421584 11 1 -0.000154270 -0.000228296 -0.000408043 12 1 0.001536959 0.000620856 0.000828838 13 1 0.001540186 -0.000610564 0.000827783 14 1 -0.000156355 0.000227094 -0.000408041 15 1 -0.000292327 -0.000182868 -0.000527774 16 1 -0.000294464 0.000179175 -0.000528677 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266708 RMS 0.005979882 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 = 0.000006166 at pt 34 Maximum DWI gradient std dev = 0.007656609 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572735 0.665259 -0.283726 2 1 0 -1.995912 1.249332 0.523271 3 1 0 -1.304224 1.249398 -1.155225 4 6 0 -1.568111 -0.674796 -0.285006 5 1 0 -1.295080 -1.255410 -1.157440 6 1 0 -1.987430 -1.263357 0.520737 7 6 0 1.230286 0.728915 -0.275376 8 6 0 0.432921 1.442528 0.543610 9 6 0 0.442163 -1.439866 0.544061 10 6 0 1.235089 -0.721434 -0.275012 11 1 0 1.800238 1.215575 -1.067942 12 1 0 0.292122 2.508602 0.439062 13 1 0 0.308330 -2.506873 0.439955 14 1 0 1.808528 -1.204723 -1.067128 15 1 0 0.001382 -1.036818 1.449579 16 1 0 -0.004718 1.037059 1.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082342 0.000000 3 H 1.082971 1.815429 0.000000 4 C 1.340064 2.130398 2.128248 0.000000 5 H 2.128248 3.096723 2.504825 1.082959 0.000000 6 H 2.130421 2.512705 3.096701 1.082338 1.815404 7 C 2.803756 3.364079 2.732906 3.130738 3.330624 8 C 2.304623 2.436590 2.437419 3.028827 3.627455 9 C 3.029290 3.629936 3.628992 2.305187 2.438677 10 C 3.131593 3.867887 3.332726 2.803606 2.732319 11 H 3.506393 4.116292 3.105873 3.941100 3.961663 12 H 2.719931 2.613035 2.583731 3.757494 4.385865 13 H 3.758264 4.407443 4.387995 2.720865 2.586263 14 H 3.942523 4.798491 3.964806 3.506312 3.105335 15 H 2.894695 3.173912 3.703565 2.367098 2.919786 16 H 2.366700 2.206347 2.918702 2.895417 3.703649 6 7 8 9 10 6 H 0.000000 7 C 3.867382 0.000000 8 C 3.630487 1.347506 0.000000 9 C 2.436108 2.448719 2.882409 0.000000 10 C 3.363262 1.450357 2.448744 1.347500 0.000000 11 H 4.797441 1.090800 2.125597 3.390323 2.167979 12 H 4.408027 2.134915 1.080402 3.952713 3.439800 13 H 2.612159 3.439771 3.952725 1.080395 2.134913 14 H 4.115100 2.167992 3.390385 2.125599 1.090801 15 H 2.206681 2.757442 2.674727 1.084758 2.143762 16 H 3.175817 2.143751 1.084767 2.674852 2.757471 11 12 13 14 15 11 H 0.000000 12 H 2.493470 0.000000 13 H 4.284409 5.015502 0.000000 14 H 2.420312 4.284492 2.493489 0.000000 15 H 3.827149 3.698064 1.809591 3.102867 0.000000 16 H 3.102848 1.809615 3.698216 3.827176 2.073886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797621 3.6248435 2.3386028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302985450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100216656479 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.87D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018876672 -0.001512494 -0.007410275 2 1 -0.000333652 0.000080626 -0.000197981 3 1 -0.000308567 0.000072708 -0.000014256 4 6 -0.018861248 0.001382305 -0.007399962 5 1 -0.000311321 -0.000076057 -0.000015124 6 1 -0.000328580 -0.000082971 -0.000195407 7 6 0.001062068 0.002062784 0.000276266 8 6 0.016859294 0.007100508 0.007172766 9 6 0.016872773 -0.006983988 0.007164340 10 6 0.001064554 -0.002052647 0.000274770 11 1 -0.000081664 -0.000211846 -0.000345745 12 1 0.001749268 0.000644893 0.000896339 13 1 0.001752365 -0.000633107 0.000895593 14 1 -0.000083633 0.000211101 -0.000345825 15 1 -0.000086331 -0.000290033 -0.000377431 16 1 -0.000088654 0.000288217 -0.000378068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876672 RMS 0.005805169 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= -0.0001488431 Current lowest Hessian eigenvalue = 0.0000209478 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005491009 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590874 0.663800 -0.290820 2 1 0 -2.000945 1.250414 0.520822 3 1 0 -1.308658 1.250418 -1.156084 4 6 0 -1.586237 -0.673461 -0.292091 5 1 0 -1.299542 -1.256470 -1.158308 6 1 0 -1.992407 -1.264476 0.518317 7 6 0 1.231359 0.730779 -0.275098 8 6 0 0.449074 1.449246 0.550405 9 6 0 0.458330 -1.446472 0.550848 10 6 0 1.236164 -0.723289 -0.274736 11 1 0 1.799684 1.213272 -1.071716 12 1 0 0.313248 2.516085 0.449583 13 1 0 0.329492 -2.514214 0.450469 14 1 0 1.807951 -1.202425 -1.070903 15 1 0 0.000969 -1.040408 1.446395 16 1 0 -0.005158 1.040633 1.446394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082145 0.000000 3 H 1.082796 1.814187 0.000000 4 C 1.337269 2.129344 2.127167 0.000000 5 H 2.127168 3.097727 2.506905 1.082786 0.000000 6 H 2.129361 2.514906 3.097712 1.082143 1.814165 7 C 2.823072 3.369169 2.738220 3.148178 3.336867 8 C 2.342215 2.458252 2.457897 3.059112 3.646677 9 C 3.059557 3.649950 3.648161 2.342722 2.459152 10 C 3.149034 3.873925 3.338924 2.822894 2.737661 11 H 3.522443 4.120964 3.109709 3.953737 3.963878 12 H 2.757687 2.638653 2.609724 3.785673 4.406651 13 H 3.786434 4.428127 4.408741 2.758583 2.612247 14 H 3.955166 4.801844 3.966983 3.522338 3.109192 15 H 2.907956 3.179971 3.706198 2.382479 2.919331 16 H 2.382102 2.209945 2.918221 2.908652 3.706290 6 7 8 9 10 6 H 0.000000 7 C 3.873398 0.000000 8 C 3.650499 1.345221 0.000000 9 C 2.457700 2.453606 2.895733 0.000000 10 C 3.368306 1.454076 2.453625 1.345217 0.000000 11 H 4.800770 1.091052 2.123937 3.392077 2.168640 12 H 4.428703 2.134340 1.080166 3.966505 3.445280 13 H 2.637738 3.445256 3.966522 1.080161 2.134336 14 H 4.119732 2.168650 3.392130 2.123938 1.091052 15 H 2.210222 2.759439 2.683649 1.084469 2.142093 16 H 3.181825 2.142083 1.084476 2.683751 2.759455 11 12 13 14 15 11 H 0.000000 12 H 2.494226 0.000000 13 H 4.286334 5.030325 0.000000 14 H 2.415711 4.286412 2.494234 0.000000 15 H 3.828228 3.706723 1.808840 3.102938 0.000000 16 H 3.102924 1.808859 3.706858 3.828246 2.081050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516774 3.5695910 2.3116359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152509131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000435 0.000001 0.000005 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.971564424476E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=4.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017915129 -0.001046478 -0.006988599 2 1 -0.000526765 0.000067399 -0.000263846 3 1 -0.000483519 0.000058608 -0.000094688 4 6 -0.017901157 0.000923743 -0.006980855 5 1 -0.000485593 -0.000062735 -0.000095573 6 1 -0.000522234 -0.000071096 -0.000261820 7 6 0.001209175 0.001555127 0.000205880 8 6 0.015781964 0.006559064 0.006755428 9 6 0.015796731 -0.006450550 0.006748581 10 6 0.001209607 -0.001545017 0.000203927 11 1 -0.000022482 -0.000192312 -0.000281355 12 1 0.001862464 0.000627335 0.000909943 13 1 0.001865271 -0.000614749 0.000909434 14 1 -0.000024323 0.000191979 -0.000281530 15 1 0.000079216 -0.000367080 -0.000242254 16 1 0.000076774 0.000366762 -0.000242675 ------------------------------------------------------------------- Cartesian Forces: Max 0.017915129 RMS 0.005466482 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117938 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608993 0.662715 -0.297857 2 1 0 -2.008273 1.251330 0.517461 3 1 0 -1.315221 1.251258 -1.157751 4 6 0 -1.604343 -0.672500 -0.299121 5 1 0 -1.306126 -1.257362 -1.159985 6 1 0 -1.999682 -1.265444 0.514980 7 6 0 1.232636 0.732253 -0.274868 8 6 0 0.464988 1.455749 0.557142 9 6 0 0.474259 -1.452867 0.557578 10 6 0 1.237441 -0.724752 -0.274508 11 1 0 1.799726 1.211051 -1.074949 12 1 0 0.336571 2.523721 0.460688 13 1 0 0.352848 -2.521694 0.461569 14 1 0 1.807971 -1.200206 -1.074139 15 1 0 0.002381 -1.045049 1.444396 16 1 0 -0.003776 1.045274 1.444392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081960 0.000000 3 H 1.082637 1.812915 0.000000 4 C 1.335223 2.128635 2.126425 0.000000 5 H 2.126426 3.098447 2.508638 1.082629 0.000000 6 H 2.128647 2.516790 3.098436 1.081959 1.812896 7 C 2.842573 3.376495 2.745983 3.165812 3.344744 8 C 2.379354 2.482012 2.480285 3.089460 3.666926 9 C 3.089886 3.671138 3.668363 2.379810 2.481536 10 C 3.166670 3.881595 3.346762 2.842371 2.745447 11 H 3.538914 4.127742 3.116306 3.967034 3.968200 12 H 2.797134 2.668426 2.639493 3.815794 4.429631 13 H 3.816544 4.451261 4.431684 2.797994 2.642001 14 H 3.968468 4.806968 3.971271 3.538788 3.115805 15 H 2.923770 3.189874 3.712178 2.400043 2.922340 16 H 2.399689 2.218032 2.921209 2.924448 3.712281 6 7 8 9 10 6 H 0.000000 7 C 3.881047 0.000000 8 C 3.671685 1.343492 0.000000 9 C 2.481396 2.458221 2.908631 0.000000 10 C 3.375589 1.457013 2.458234 1.343490 0.000000 11 H 4.805871 1.091315 2.122528 3.393887 2.168918 12 H 4.451831 2.133854 1.079980 3.980151 3.450313 13 H 2.667473 3.450295 3.980171 1.079976 2.133849 14 H 4.126472 2.168927 3.393933 2.122528 1.091316 15 H 2.218253 2.761918 2.693551 1.084173 2.140699 16 H 3.191687 2.140689 1.084178 2.693634 2.761925 11 12 13 14 15 11 H 0.000000 12 H 2.494415 0.000000 13 H 4.288091 5.045442 0.000000 14 H 2.411271 4.288164 2.494416 0.000000 15 H 3.829821 3.716918 1.808109 3.102780 0.000000 16 H 3.102770 1.808125 3.717040 3.829832 2.090332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242396 3.5139519 2.2845265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887705208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.942781439278E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-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 -0.016673309 -0.000726366 -0.006454982 2 1 -0.000656974 0.000055099 -0.000303457 3 1 -0.000597631 0.000045855 -0.000150747 4 6 -0.016661416 0.000612802 -0.006449256 5 1 -0.000599180 -0.000050439 -0.000151587 6 1 -0.000653022 -0.000059684 -0.000301880 7 6 0.001285479 0.001153848 0.000186585 8 6 0.014521342 0.005883733 0.006198320 9 6 0.014536217 -0.005784432 0.006192903 10 6 0.001284558 -0.001143961 0.000184291 11 1 0.000020916 -0.000172556 -0.000224102 12 1 0.001888819 0.000581144 0.000882568 13 1 0.001891247 -0.000568354 0.000882245 14 1 0.000019213 0.000172547 -0.000224360 15 1 0.000198116 -0.000412461 -0.000133141 16 1 0.000195626 0.000413226 -0.000133397 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673309 RMS 0.005050965 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251922 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627087 0.661887 -0.304826 2 1 0 -2.017544 1.252105 0.513374 3 1 0 -1.323520 1.251950 -1.160088 4 6 0 -1.622425 -0.671795 -0.306084 5 1 0 -1.314444 -1.258115 -1.162332 6 1 0 -2.008903 -1.266286 0.510912 7 6 0 1.234092 0.733422 -0.274639 8 6 0 0.480693 1.461986 0.563777 9 6 0 0.489982 -1.458996 0.564208 10 6 0 1.238896 -0.725910 -0.274283 11 1 0 1.800250 1.208900 -1.077726 12 1 0 0.361629 2.531324 0.472126 13 1 0 0.377937 -2.529128 0.473004 14 1 0 1.808474 -1.198053 -1.076919 15 1 0 0.005292 -1.050527 1.443417 16 1 0 -0.000898 1.050766 1.443412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082497 1.811669 0.000000 4 C 1.333691 2.128150 2.125903 0.000000 5 H 2.125904 3.098959 2.510082 1.082490 0.000000 6 H 2.128160 2.518407 3.098952 1.081789 1.811653 7 C 2.862232 3.385725 2.755771 3.183601 3.353990 8 C 2.416064 2.507545 2.504199 3.119742 3.687942 9 C 3.120152 3.693283 3.689338 2.416476 2.505444 10 C 3.184458 3.890675 3.355974 2.862010 2.755253 11 H 3.555733 4.136305 3.125153 3.980849 3.974247 12 H 2.837858 2.701586 2.672199 3.847344 4.454270 13 H 3.848080 4.476347 4.456287 2.838681 2.674688 14 H 3.982284 4.813598 3.977288 3.555588 3.124664 15 H 2.941663 3.202962 3.720939 2.419433 2.928263 16 H 2.419101 2.229881 2.927117 2.942330 3.721053 6 7 8 9 10 6 H 0.000000 7 C 3.890108 0.000000 8 C 3.693826 1.342147 0.000000 9 C 2.506871 2.462532 2.920997 0.000000 10 C 3.384780 1.459340 2.462540 1.342146 0.000000 11 H 4.812480 1.091587 2.121277 3.395648 2.168901 12 H 4.476915 2.133379 1.079843 3.993446 3.454895 13 H 2.700595 3.454881 3.993468 1.079840 2.133373 14 H 4.135001 2.168908 3.395688 2.121277 1.091588 15 H 2.230045 2.764804 2.704163 1.083872 2.139544 16 H 3.204742 2.139535 1.083877 2.704232 2.764804 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.289591 5.060478 0.000000 14 H 2.406967 4.289657 2.494084 0.000000 15 H 3.831847 3.728276 1.807436 3.102471 0.000000 16 H 3.102463 1.807449 3.728384 3.831852 2.101303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978004 3.4582879 2.2574544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9556056827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.916129540272E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 -0.015318237 -0.000509038 -0.005877741 2 1 -0.000733264 0.000044088 -0.000321125 3 1 -0.000659491 0.000034978 -0.000185215 4 6 -0.015308534 0.000405246 -0.005873618 5 1 -0.000660661 -0.000039746 -0.000185986 6 1 -0.000729886 -0.000049176 -0.000319914 7 6 0.001322604 0.000847813 0.000195796 8 6 0.013205206 0.005170634 0.005590153 9 6 0.013219428 -0.005080788 0.005585977 10 6 0.001320904 -0.000838211 0.000193302 11 1 0.000050034 -0.000153639 -0.000176998 12 1 0.001845179 0.000517711 0.000827071 13 1 0.001847188 -0.000505233 0.000826882 14 1 0.000048480 0.000153862 -0.000177315 15 1 0.000276760 -0.000430012 -0.000050562 16 1 0.000274290 0.000431510 -0.000050706 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318237 RMS 0.004607894 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726959 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08973 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645169 0.661241 -0.311723 2 1 0 -2.028465 1.252759 0.508716 3 1 0 -1.333224 1.252518 -1.162966 4 6 0 -1.640498 -0.671271 -0.312977 5 1 0 -1.324163 -1.258751 -1.165221 6 1 0 -2.019778 -1.267016 0.506271 7 6 0 1.235729 0.734351 -0.274381 8 6 0 0.496222 1.467926 0.570292 9 6 0 0.505527 -1.464831 0.570719 10 6 0 1.240531 -0.726828 -0.274028 11 1 0 1.801160 1.206809 -1.080134 12 1 0 0.387967 2.538737 0.483684 13 1 0 0.404304 -2.536364 0.484560 14 1 0 1.809362 -1.195958 -1.079332 15 1 0 0.009449 -1.056642 1.443311 16 1 0 0.003224 1.056905 1.443304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082374 1.810492 0.000000 4 C 1.332520 2.127813 2.125526 0.000000 5 H 2.125528 3.099320 2.511286 1.082368 0.000000 6 H 2.127820 2.519791 3.099316 1.081634 1.810478 7 C 2.882067 3.396608 2.767237 3.201553 3.364386 8 C 2.452396 2.534586 2.529319 3.149904 3.709525 9 C 3.150298 3.716215 3.710883 2.452769 2.530557 10 C 3.202408 3.900997 3.366339 2.881827 2.766735 11 H 3.572854 4.146393 3.135811 3.995087 3.981692 12 H 2.879463 2.737427 2.707086 3.879882 4.480088 13 H 3.880603 4.502932 4.482072 2.880252 2.709552 14 H 3.996523 4.821517 3.984705 3.572692 3.135331 15 H 2.961254 3.218679 3.731980 2.440365 2.936632 16 H 2.440056 2.244899 2.935474 2.961914 3.732107 6 7 8 9 10 6 H 0.000000 7 C 3.900412 0.000000 8 C 3.716754 1.341073 0.000000 9 C 2.533860 2.466534 2.932772 0.000000 10 C 3.395627 1.461186 2.466539 1.341073 0.000000 11 H 4.820379 1.091864 2.120130 3.397299 2.168655 12 H 4.503499 2.132879 1.079748 4.006240 3.459032 13 H 2.736401 3.459022 4.006262 1.079746 2.132873 14 H 4.145057 2.168661 3.397334 2.120129 1.091864 15 H 2.245009 2.768011 2.715245 1.083572 2.138595 16 H 3.220431 2.138587 1.083576 2.715302 2.768006 11 12 13 14 15 11 H 0.000000 12 H 2.493325 0.000000 13 H 4.290782 5.075127 0.000000 14 H 2.402781 4.290843 2.493317 0.000000 15 H 3.834216 3.740443 1.806846 3.102067 0.000000 16 H 3.102061 1.806856 3.740539 3.834217 2.113556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725633 3.4028070 2.2305192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189849846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.891740746249E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-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 -0.013944290 -0.000360538 -0.005295886 2 1 -0.000767758 0.000034405 -0.000322441 3 1 -0.000681198 0.000026018 -0.000202500 4 6 -0.013936603 0.000266506 -0.005293039 5 1 -0.000682099 -0.000030764 -0.000203198 6 1 -0.000764926 -0.000039709 -0.000321527 7 6 0.001340766 0.000619278 0.000218188 8 6 0.011901714 0.004472210 0.004980398 9 6 0.011914819 -0.004391602 0.004977244 10 6 0.001338693 -0.000609949 0.000215650 11 1 0.000067646 -0.000135835 -0.000139968 12 1 0.001748925 0.000446143 0.000754293 13 1 0.001750514 -0.000434331 0.000754197 14 1 0.000066244 0.000136204 -0.000140319 15 1 0.000324971 -0.000425271 0.000009493 16 1 0.000322583 0.000427235 0.000009414 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944290 RMS 0.004164728 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35103 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663269 0.660723 -0.318551 2 1 0 -2.040808 1.253302 0.503606 3 1 0 -1.344065 1.252982 -1.166279 4 6 0 -1.658589 -0.670875 -0.319802 5 1 0 -1.335017 -1.259289 -1.168544 6 1 0 -2.032080 -1.267645 0.501175 7 6 0 1.237563 0.735091 -0.274073 8 6 0 0.511598 1.473554 0.576679 9 6 0 0.520920 -1.470355 0.577102 10 6 0 1.242362 -0.727556 -0.273722 11 1 0 1.802373 1.204774 -1.082256 12 1 0 0.415155 2.545836 0.495186 13 1 0 0.431518 -2.543280 0.496061 14 1 0 1.810553 -1.193916 -1.081460 15 1 0 0.014681 -1.063203 1.443957 16 1 0 0.008419 1.063498 1.443950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081493 0.000000 3 H 1.082268 1.809411 0.000000 4 C 1.331607 2.127568 2.125247 0.000000 5 H 2.125249 3.099571 2.512289 1.082263 0.000000 6 H 2.127575 2.520963 3.099569 1.081495 1.809400 7 C 2.902126 3.408965 2.780116 3.219710 3.375766 8 C 2.488409 2.562933 2.555394 3.179932 3.731517 9 C 3.180310 3.739807 3.732842 2.488748 2.556625 10 C 3.220562 3.912447 3.377690 2.901871 2.779627 11 H 3.590252 4.157806 3.147928 4.009695 3.990271 12 H 2.921586 2.775332 2.743499 3.913036 4.506670 13 H 3.913740 4.530616 4.508622 2.922342 2.745940 14 H 4.011129 4.830558 3.993260 3.590076 3.147455 15 H 2.982259 3.236586 3.744894 2.462641 2.947082 16 H 2.462352 2.262653 2.945914 2.982915 3.745034 6 7 8 9 10 6 H 0.000000 7 C 3.911844 0.000000 8 C 3.740343 1.340198 0.000000 9 C 2.562160 2.470236 2.943924 0.000000 10 C 3.407951 1.462655 2.470239 1.340198 0.000000 11 H 4.829403 1.092141 2.119057 3.398809 2.168234 12 H 4.531184 2.132349 1.079690 4.018418 3.462743 13 H 2.774272 3.462734 4.018441 1.079689 2.132343 14 H 4.156441 2.168239 3.398839 2.119056 1.092142 15 H 2.262711 2.771449 2.726579 1.083277 2.137822 16 H 3.238315 2.137814 1.083280 2.726626 2.771441 11 12 13 14 15 11 H 0.000000 12 H 2.492216 0.000000 13 H 4.291647 5.089142 0.000000 14 H 2.398705 4.291701 2.492206 0.000000 15 H 3.836836 3.753093 1.806347 3.101608 0.000000 16 H 3.101603 1.806354 3.753178 3.836835 2.126709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486451 3.3476138 2.2037698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810358948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.869636836031E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.08D-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 -0.012604029 -0.000257727 -0.004731273 2 1 -0.000771712 0.000026065 -0.000312541 3 1 -0.000674218 0.000018836 -0.000206936 4 6 -0.012598067 0.000173101 -0.004729442 5 1 -0.000674926 -0.000023418 -0.000207563 6 1 -0.000769381 -0.000031377 -0.000311866 7 6 0.001351335 0.000451062 0.000244373 8 6 0.010646920 0.003814267 0.004395031 9 6 0.010658596 -0.003742465 0.004392726 10 6 0.001349172 -0.000441930 0.000241908 11 1 0.000076576 -0.000119107 -0.000111642 12 1 0.001615929 0.000373193 0.000672575 13 1 0.001617118 -0.000362289 0.000672544 14 1 0.000075331 0.000119558 -0.000112006 15 1 0.000351808 -0.000403829 0.000052071 16 1 0.000349549 0.000406060 0.000052041 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604029 RMS 0.003736480 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681421 0.660300 -0.325313 2 1 0 -2.054407 1.253743 0.498137 3 1 0 -1.355836 1.253360 -1.169933 4 6 0 -1.676733 -0.670574 -0.326562 5 1 0 -1.346800 -1.259746 -1.172209 6 1 0 -2.045641 -1.268180 0.495717 7 6 0 1.239626 0.735683 -0.273699 8 6 0 0.526844 1.478855 0.582936 9 6 0 0.536182 -1.475553 0.583357 10 6 0 1.244422 -0.728134 -0.273352 11 1 0 1.803822 1.202797 -1.084167 12 1 0 0.442786 2.552523 0.506487 13 1 0 0.459171 -2.549780 0.507362 14 1 0 1.811982 -1.191930 -1.083378 15 1 0 0.020889 -1.070032 1.445270 16 1 0 0.014588 1.070367 1.445262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081371 0.000000 3 H 1.082178 1.808441 0.000000 4 C 1.330883 2.127383 2.125035 0.000000 5 H 2.125036 3.099740 2.513123 1.082173 0.000000 6 H 2.127389 2.521940 3.099740 1.081373 1.808432 7 C 2.922475 3.422685 2.794218 3.238133 3.388016 8 C 2.524160 2.592436 2.582225 3.209826 3.753800 9 C 3.210189 3.763971 3.755094 2.524468 2.583449 10 C 3.238982 3.924959 3.389914 2.922207 2.793741 11 H 3.607919 4.170398 3.161227 4.024643 3.999786 12 H 2.963891 2.814759 2.780872 3.946477 4.533655 13 H 3.947164 4.559052 4.535576 2.964614 2.783286 14 H 4.026076 4.840607 4.002751 3.607731 3.160759 15 H 3.004475 3.256354 3.759363 2.486137 2.959351 16 H 2.485868 2.282852 2.958175 3.005129 3.759515 6 7 8 9 10 6 H 0.000000 7 C 3.924340 0.000000 8 C 3.764504 1.339473 0.000000 9 C 2.591621 2.473649 2.954423 0.000000 10 C 3.421642 1.463824 2.473650 1.339473 0.000000 11 H 4.839435 1.092416 2.118046 3.400163 2.167682 12 H 4.559622 2.131795 1.079663 4.029892 3.466046 13 H 2.813667 3.466040 4.029912 1.079662 2.131790 14 H 4.169006 2.167686 3.400188 2.118044 1.092417 15 H 2.282862 2.775027 2.737962 1.082991 2.137191 16 H 3.258064 2.137184 1.082993 2.738001 2.775018 11 12 13 14 15 11 H 0.000000 12 H 2.490856 0.000000 13 H 4.292189 5.102329 0.000000 14 H 2.394741 4.292237 2.490845 0.000000 15 H 3.839617 3.765928 1.805940 3.101118 0.000000 16 H 3.101114 1.805945 3.766003 3.839614 2.140408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261182 3.2927482 2.1772252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431404464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.849769732310E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 -0.011326128 -0.000185537 -0.004195757 2 1 -0.000754185 0.000019065 -0.000295471 3 1 -0.000647845 0.000013237 -0.000202229 4 6 -0.011321574 0.000109785 -0.004194718 5 1 -0.000648408 -0.000017562 -0.000202789 6 1 -0.000752304 -0.000024243 -0.000294993 7 6 0.001359657 0.000328493 0.000268787 8 6 0.009459416 0.003207825 0.003846976 9 6 0.009469538 -0.003144221 0.003845292 10 6 0.001357560 -0.000319520 0.000266513 11 1 0.000079380 -0.000103329 -0.000090359 12 1 0.001459819 0.000303543 0.000587996 13 1 0.001460655 -0.000293726 0.000587987 14 1 0.000078282 0.000103808 -0.000090711 15 1 0.000364101 -0.000370569 0.000081758 16 1 0.000362036 0.000372952 0.000081718 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326128 RMS 0.003331153 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320875 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87365 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699661 0.659949 -0.332012 2 1 0 -2.069143 1.254091 0.492372 3 1 0 -1.368383 1.253666 -1.173853 4 6 0 -1.694967 -0.670344 -0.333260 5 1 0 -1.359357 -1.260134 -1.176139 6 1 0 -2.060343 -1.268630 0.489961 7 6 0 1.241958 0.736156 -0.273249 8 6 0 0.541972 1.483813 0.589066 9 6 0 0.551326 -1.480409 0.589484 10 6 0 1.246751 -0.728592 -0.272905 11 1 0 1.805459 1.200886 -1.085933 12 1 0 0.470478 2.558720 0.517467 13 1 0 0.486882 -2.555792 0.518342 14 1 0 1.813598 -1.190009 -1.085150 15 1 0 0.028030 -1.076959 1.447195 16 1 0 0.021690 1.077341 1.447187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081264 0.000000 3 H 1.082100 1.807588 0.000000 4 C 1.330302 2.127234 2.124869 0.000000 5 H 2.124871 3.099848 2.513817 1.082097 0.000000 6 H 2.127239 2.522737 3.099849 1.081267 1.807580 7 C 2.943193 3.437706 2.809410 3.256897 3.401063 8 C 2.559698 2.622983 2.609657 3.239595 3.776274 9 C 3.239943 3.788638 3.777540 2.559979 2.610873 10 C 3.257742 3.938507 3.402937 2.942914 2.808944 11 H 3.625862 4.184067 3.175498 4.039926 4.010089 12 H 3.006069 2.855234 2.818712 3.979917 4.560728 13 H 3.980586 4.587935 4.562620 3.006760 2.821099 14 H 4.041355 4.851585 4.013031 3.625662 3.175034 15 H 3.027762 3.277745 3.775139 2.510791 2.973260 16 H 2.510541 2.305319 2.972077 3.028416 3.775304 6 7 8 9 10 6 H 0.000000 7 C 3.937874 0.000000 8 C 3.789169 1.338865 0.000000 9 C 2.622131 2.476781 2.964237 0.000000 10 C 3.436637 1.464756 2.476781 1.338865 0.000000 11 H 4.850399 1.092686 2.117090 3.401355 2.167038 12 H 4.588509 2.131233 1.079659 4.040580 3.468964 13 H 2.854111 3.468959 4.040599 1.079658 2.131228 14 H 4.182652 2.167042 3.401376 2.117088 1.092686 15 H 2.305284 2.778658 2.749195 1.082719 2.136676 16 H 3.279439 2.136670 1.082720 2.749228 2.778648 11 12 13 14 15 11 H 0.000000 12 H 2.489334 0.000000 13 H 4.292432 5.114538 0.000000 14 H 2.390908 4.292473 2.489323 0.000000 15 H 3.842469 3.778666 1.805619 3.100614 0.000000 16 H 3.100611 1.805622 3.778731 3.842466 2.154310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050381 3.2382120 2.1508895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062079355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.832046193729E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010125528 -0.000134218 -0.003695432 2 1 -0.000721991 0.000013369 -0.000274183 3 1 -0.000609078 0.000008979 -0.000191296 4 6 -0.010122090 0.000066727 -0.003695007 5 1 -0.000609527 -0.000012991 -0.000191795 6 1 -0.000720501 -0.000018316 -0.000273862 7 6 0.001367314 0.000239793 0.000288145 8 6 0.008348518 0.002656345 0.003342038 9 6 0.008356992 -0.002600362 0.003340852 10 6 0.001365380 -0.000230902 0.000286116 11 1 0.000078079 -0.000088401 -0.000074434 12 1 0.001291903 0.000240230 0.000504872 13 1 0.001292435 -0.000231567 0.000504872 14 1 0.000077125 0.000088876 -0.000074764 15 1 0.000366406 -0.000329574 0.000101962 16 1 0.000364564 0.000332011 0.000101917 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125528 RMS 0.002952835 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372695 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718026 0.659652 -0.338650 2 1 0 -2.084930 1.254353 0.486363 3 1 0 -1.381585 1.253912 -1.177972 4 6 0 -1.713327 -0.670169 -0.339897 5 1 0 -1.372569 -1.260467 -1.180269 6 1 0 -2.076101 -1.269000 0.483959 7 6 0 1.244610 0.736537 -0.272715 8 6 0 0.556985 1.488405 0.595068 9 6 0 0.566354 -1.484901 0.595484 10 6 0 1.249398 -0.728955 -0.272376 11 1 0 1.807245 1.199055 -1.087608 12 1 0 0.497872 2.564371 0.528025 13 1 0 0.514292 -2.561259 0.528901 14 1 0 1.815364 -1.188167 -1.086832 15 1 0 0.036095 -1.083818 1.449699 16 1 0 0.029717 1.084253 1.449690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081173 0.000000 3 H 1.082035 1.806850 0.000000 4 C 1.329830 2.127106 2.124738 0.000000 5 H 2.124739 3.099910 2.514396 1.082032 0.000000 6 H 2.127111 2.523370 3.099912 1.081176 1.806843 7 C 2.964366 3.454008 2.825609 3.276084 3.414864 8 C 2.595060 2.654490 2.637558 3.269239 3.798855 9 C 3.269572 3.813755 3.800093 2.595317 2.638766 10 C 3.276924 3.953093 3.416715 2.964078 2.825152 11 H 3.644095 4.198746 3.190582 4.055551 4.021075 12 H 3.047833 2.896334 2.856586 4.013096 4.587614 13 H 4.013745 4.616997 4.589477 3.048494 2.858944 14 H 4.056976 4.863450 4.023996 3.643885 3.190121 15 H 3.052019 3.300577 3.792025 2.536580 2.988690 16 H 2.536346 2.329950 2.987501 3.052675 3.792203 6 7 8 9 10 6 H 0.000000 7 C 3.952449 0.000000 8 C 3.814285 1.338350 0.000000 9 C 2.653604 2.479634 2.973321 0.000000 10 C 3.452916 1.465500 2.479634 1.338351 0.000000 11 H 4.862251 1.092946 2.116193 3.402386 2.166338 12 H 4.617576 2.130676 1.079672 4.050413 3.471517 13 H 2.895183 3.471514 4.050430 1.079671 2.130672 14 H 4.197311 2.166341 3.402403 2.116191 1.092947 15 H 2.329875 2.782249 2.760082 1.082463 2.136252 16 H 3.302258 2.136247 1.082464 2.760109 2.782240 11 12 13 14 15 11 H 0.000000 12 H 2.487733 0.000000 13 H 4.292410 5.125656 0.000000 14 H 2.387236 4.292446 2.487723 0.000000 15 H 3.845310 3.791042 1.805374 3.100110 0.000000 16 H 3.100108 1.805376 3.791098 3.845306 2.168080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854588 3.1839897 2.1247616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708808310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.816343602526E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009009201 -0.000097394 -0.003233086 2 1 -0.000680124 0.000008886 -0.000250733 3 1 -0.000563012 0.000005815 -0.000176370 4 6 -0.009006629 0.000037523 -0.003233124 5 1 -0.000563367 -0.000009485 -0.000176813 6 1 -0.000678966 -0.000013541 -0.000250535 7 6 0.001373457 0.000175743 0.000300471 8 6 0.007318565 0.002160089 0.002882418 9 6 0.007325390 -0.002111119 0.002881607 10 6 0.001371719 -0.000166891 0.000298719 11 1 0.000074335 -0.000074280 -0.000062384 12 1 0.001121355 0.000184974 0.000426282 13 1 0.001121641 -0.000177478 0.000426279 14 1 0.000073520 0.000074730 -0.000062681 15 1 0.000361452 -0.000284181 0.000115002 16 1 0.000359864 0.000286609 0.000114947 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009201 RMS 0.002603427 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441116 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39626 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736549 0.659398 -0.345225 2 1 0 -2.101706 1.254538 0.480146 3 1 0 -1.395350 1.254111 -1.182230 4 6 0 -1.731846 -0.670038 -0.346472 5 1 0 -1.386342 -1.260754 -1.184538 6 1 0 -2.092849 -1.269300 0.477746 7 6 0 1.247634 0.736843 -0.272095 8 6 0 0.571879 1.492603 0.600941 9 6 0 0.581260 -1.488999 0.601355 10 6 0 1.252419 -0.729242 -0.271759 11 1 0 1.809160 1.197326 -1.089235 12 1 0 0.524637 2.569432 0.538081 13 1 0 0.541068 -2.566140 0.538958 14 1 0 1.817260 -1.186427 -1.088466 15 1 0 0.045093 -1.090439 1.452760 16 1 0 0.038678 1.090936 1.452749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081097 0.000000 3 H 1.081979 1.806221 0.000000 4 C 1.329444 2.126990 2.124634 0.000000 5 H 2.124635 3.099938 2.514882 1.081976 0.000000 6 H 2.126995 2.523856 3.099940 1.081099 1.806215 7 C 2.986084 3.471592 2.842758 3.295778 3.429399 8 C 2.630267 2.686879 2.665814 3.298751 3.821458 9 C 3.299070 3.839270 3.822671 2.630501 2.667015 10 C 3.296612 3.968740 3.431228 2.985788 2.842311 11 H 3.662646 4.214392 3.206362 4.071544 4.032675 12 H 3.088920 2.937682 2.894113 4.045778 4.614063 13 H 4.046408 4.645998 4.615898 3.089552 2.896442 14 H 4.072964 4.876182 4.035577 3.662427 3.205904 15 H 3.077162 3.324702 3.809850 2.563491 3.005553 16 H 2.563273 2.356685 3.004360 3.077821 3.810040 6 7 8 9 10 6 H 0.000000 7 C 3.968086 0.000000 8 C 3.839800 1.337913 0.000000 9 C 2.685965 2.482205 2.981617 0.000000 10 C 3.470482 1.466093 2.482204 1.337914 0.000000 11 H 4.874972 1.093194 2.115360 3.403259 2.165616 12 H 4.646584 2.130139 1.079696 4.059319 3.473724 13 H 2.936505 3.473722 4.059334 1.079695 2.130136 14 H 4.212938 2.165618 3.403274 2.115358 1.093194 15 H 2.356574 2.785712 2.770416 1.082227 2.135899 16 H 3.326372 2.135895 1.082228 2.770439 2.785704 11 12 13 14 15 11 H 0.000000 12 H 2.486128 0.000000 13 H 4.292173 5.135599 0.000000 14 H 2.383767 4.292203 2.486119 0.000000 15 H 3.848056 3.802795 1.805193 3.099616 0.000000 16 H 3.099615 1.805194 3.802843 3.848053 2.181384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674412 3.1300636 2.0988415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376793166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.802520504147E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-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 -0.007979479 -0.000070809 -0.002809605 2 1 -0.000632247 0.000005479 -0.000226535 3 1 -0.000513300 0.000003507 -0.000159135 4 6 -0.007977568 0.000017917 -0.002809981 5 1 -0.000513576 -0.000006824 -0.000159527 6 1 -0.000631364 -0.000009804 -0.000226432 7 6 0.001375738 0.000129431 0.000304730 8 6 0.006371385 0.001718342 0.002468292 9 6 0.006376620 -0.001675783 0.002467757 10 6 0.001374203 -0.000120608 0.000303263 11 1 0.000069498 -0.000061008 -0.000052940 12 1 0.000955499 0.000138451 0.000354412 13 1 0.000955594 -0.000132085 0.000354402 14 1 0.000068811 0.000061424 -0.000053200 15 1 0.000350753 -0.000237163 0.000122281 16 1 0.000349432 0.000239532 0.000122218 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979479 RMS 0.002283590 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496486 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65756 # 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 -1.755260 0.659177 -0.351733 2 1 0 -2.119418 1.254655 0.473754 3 1 0 -1.409599 1.254270 -1.186573 4 6 0 -1.750553 -0.669941 -0.352981 5 1 0 -1.400599 -1.261005 -1.188892 6 1 0 -2.110539 -1.269539 0.471356 7 6 0 1.251090 0.737090 -0.271388 8 6 0 0.586638 1.496372 0.606681 9 6 0 0.596031 -1.492670 0.607094 10 6 0 1.255871 -0.729467 -0.271055 11 1 0 1.811204 1.195725 -1.090840 12 1 0 0.550474 2.573873 0.547580 13 1 0 0.566911 -2.570409 0.548457 14 1 0 1.819286 -1.184814 -1.090079 15 1 0 0.055026 -1.096655 1.456353 16 1 0 0.048576 1.097219 1.456341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081034 0.000000 3 H 1.081931 1.805693 0.000000 4 C 1.329127 2.126881 2.124550 0.000000 5 H 2.124551 3.099941 2.515292 1.081929 0.000000 6 H 2.126886 2.524211 3.099944 1.081036 1.805688 7 C 3.008432 3.490478 2.860823 3.316060 3.444655 8 C 2.665322 2.720080 2.694316 3.328112 3.843998 9 C 3.328417 3.865131 3.845188 2.665536 2.695508 10 C 3.316889 3.985481 3.446465 3.008129 2.860383 11 H 3.681553 4.230983 3.222758 4.087941 4.044851 12 H 3.129095 2.978944 2.930960 4.077753 4.639861 13 H 4.078363 4.674726 4.641669 3.129698 2.933260 14 H 4.089357 4.889783 4.047733 3.681326 3.222302 15 H 3.103104 3.349980 3.828450 2.591503 3.023768 16 H 2.591299 2.385468 3.022570 3.103766 3.828652 6 7 8 9 10 6 H 0.000000 7 C 3.984818 0.000000 8 C 3.865662 1.337540 0.000000 9 C 2.719142 2.484484 2.989057 0.000000 10 C 3.489351 1.466564 2.484483 1.337540 0.000000 11 H 4.888564 1.093425 2.114600 3.403983 2.164904 12 H 4.675320 2.129635 1.079726 4.067234 3.475602 13 H 2.977742 3.475600 4.067246 1.079726 2.129632 14 H 4.229513 2.164906 3.403995 2.114598 1.093425 15 H 2.385325 2.788957 2.779990 1.082014 2.135602 16 H 3.351643 2.135598 1.082015 2.780009 2.788950 11 12 13 14 15 11 H 0.000000 12 H 2.484584 0.000000 13 H 4.291775 5.144309 0.000000 14 H 2.380554 4.291800 2.484575 0.000000 15 H 3.850632 3.813675 1.805063 3.099145 0.000000 16 H 3.099144 1.805064 3.813715 3.850629 2.193884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510540 3.0764253 2.0731344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070992578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.790424071953E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007036016 -0.000051548 -0.002424800 2 1 -0.000581110 0.000002979 -0.000202565 3 1 -0.000462550 0.000001845 -0.000140856 4 6 -0.007034604 0.000005012 -0.002425409 5 1 -0.000462761 -0.000004812 -0.000141202 6 1 -0.000580449 -0.000006953 -0.000202534 7 6 0.001371089 0.000095765 0.000300668 8 6 0.005507512 0.001330426 0.002098685 9 6 0.005511267 -0.001293685 0.002098346 10 6 0.001369745 -0.000086994 0.000299472 11 1 0.000064633 -0.000048708 -0.000045069 12 1 0.000800000 0.000100555 0.000290714 13 1 0.000799958 -0.000095243 0.000290698 14 1 0.000064066 0.000049089 -0.000045290 15 1 0.000335135 -0.000190867 0.000124604 16 1 0.000334085 0.000193138 0.000124539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036016 RMS 0.001993247 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520870 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91886 # 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 -1.774178 0.658983 -0.358163 2 1 0 -2.138023 1.254713 0.467214 3 1 0 -1.424267 1.254398 -1.190948 4 6 0 -1.769468 -0.669872 -0.359413 5 1 0 -1.415273 -1.261226 -1.193278 6 1 0 -2.129124 -1.269724 0.464817 7 6 0 1.255033 0.737289 -0.270597 8 6 0 0.601239 1.499676 0.612283 9 6 0 0.610640 -1.495877 0.612695 10 6 0 1.259810 -0.729641 -0.270267 11 1 0 1.813400 1.194283 -1.092435 12 1 0 0.575128 2.577678 0.556495 13 1 0 0.591569 -2.574049 0.557371 14 1 0 1.821465 -1.183360 -1.091681 15 1 0 0.065872 -1.102303 1.460440 16 1 0 0.059391 1.102940 1.460426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080983 0.000000 3 H 1.081891 1.805256 0.000000 4 C 1.328864 2.126775 2.124483 0.000000 5 H 2.124484 3.099928 2.515641 1.081889 0.000000 6 H 2.126780 2.524454 3.099931 1.080986 1.805252 7 C 3.031488 3.510687 2.879773 3.337005 3.460627 8 C 2.700211 2.754017 2.722954 3.357289 3.866388 9 C 3.357580 3.891280 3.867555 2.700406 2.724137 10 C 3.337827 4.003350 3.462417 3.031180 2.879341 11 H 3.700868 4.248518 3.239723 4.104795 4.057589 12 H 3.168159 3.019834 2.966851 4.108844 4.664824 13 H 4.109435 4.703002 4.666607 3.168735 2.969123 14 H 4.106206 4.904273 4.060454 3.700633 3.239268 15 H 3.129733 3.376267 3.847650 2.620560 3.043233 16 H 2.620370 2.416223 3.042032 3.130400 3.847864 6 7 8 9 10 6 H 0.000000 7 C 4.002681 0.000000 8 C 3.891813 1.337221 0.000000 9 C 2.753057 2.486459 2.995568 0.000000 10 C 3.509547 1.466938 2.486457 1.337221 0.000000 11 H 4.903047 1.093634 2.113921 3.404565 2.164234 12 H 4.703604 2.129175 1.079760 4.074097 3.477166 13 H 3.018610 3.477165 4.074107 1.079760 2.129172 14 H 4.247034 2.164235 3.404574 2.113920 1.093634 15 H 2.416051 2.791897 2.788599 1.081824 2.135348 16 H 3.377924 2.135346 1.081825 2.788614 2.791891 11 12 13 14 15 11 H 0.000000 12 H 2.483157 0.000000 13 H 4.291278 5.151754 0.000000 14 H 2.377657 4.291298 2.483150 0.000000 15 H 3.852964 3.823443 1.804973 3.098709 0.000000 16 H 3.098708 1.804973 3.823476 3.852962 2.205252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363691 3.0230858 2.0476520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796668456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000179 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.779895855916E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006176957 -0.000037563 -0.002077874 2 1 -0.000528837 0.000001210 -0.000179512 3 1 -0.000412601 0.000000658 -0.000122463 4 6 -0.006175920 -0.000003214 -0.002078634 5 1 -0.000412759 -0.000003288 -0.000122768 6 1 -0.000528350 -0.000004827 -0.000179531 7 6 0.001356410 0.000071082 0.000288833 8 6 0.004726700 0.000995937 0.001771823 9 6 0.004729130 -0.000964434 0.001771619 10 6 0.001355238 -0.000062414 0.000287882 11 1 0.000060520 -0.000037559 -0.000038000 12 1 0.000658977 0.000070614 0.000235953 13 1 0.000658846 -0.000066251 0.000235934 14 1 0.000060063 0.000037910 -0.000038182 15 1 0.000315163 -0.000147298 0.000122490 16 1 0.000314374 0.000149438 0.000122430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176957 RMS 0.001731828 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508191 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18016 # 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 -1.793316 0.658810 -0.364501 2 1 0 -2.157479 1.254721 0.460554 3 1 0 -1.439287 1.254500 -1.195303 4 6 0 -1.788604 -0.669826 -0.365754 5 1 0 -1.430300 -1.261423 -1.197645 6 1 0 -2.148564 -1.269865 0.458156 7 6 0 1.259514 0.737451 -0.269731 8 6 0 0.615651 1.502481 0.617737 9 6 0 0.625059 -1.498585 0.618148 10 6 0 1.264287 -0.729774 -0.269403 11 1 0 1.815798 1.193029 -1.094009 12 1 0 0.598406 2.580840 0.564830 13 1 0 0.614847 -2.577056 0.565706 14 1 0 1.823848 -1.182091 -1.093260 15 1 0 0.077573 -1.107232 1.464959 16 1 0 0.071066 1.107948 1.464943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080944 0.000000 3 H 1.081857 1.804900 0.000000 4 C 1.328645 2.126672 2.124430 0.000000 5 H 2.124431 3.099903 2.515941 1.081856 0.000000 6 H 2.126677 2.524602 3.099906 1.080947 1.804896 7 C 3.055313 3.532241 2.899578 3.358671 3.477301 8 C 2.734903 2.788610 2.751614 3.386239 3.888534 9 C 3.386516 3.917659 3.889680 2.735082 2.752789 10 C 3.359486 4.022381 3.479073 3.054999 2.899152 11 H 3.720656 4.267014 3.257241 4.122171 4.070900 12 H 3.205962 3.060126 3.001574 4.138917 4.688812 13 H 4.139489 4.730683 4.690570 3.206512 3.003818 14 H 4.123576 4.919691 4.073750 3.720415 3.256787 15 H 3.156906 3.403397 3.867252 2.650557 3.063807 16 H 2.650379 2.448827 3.062606 3.157579 3.867479 6 7 8 9 10 6 H 0.000000 7 C 4.021707 0.000000 8 C 3.918195 1.336948 0.000000 9 C 2.787632 2.488116 3.001082 0.000000 10 C 3.531089 1.467233 2.488114 1.336949 0.000000 11 H 4.918458 1.093818 2.113335 3.405015 2.163634 12 H 4.731295 2.128765 1.079793 4.079861 3.478435 13 H 3.058881 3.478434 4.079869 1.079793 2.128763 14 H 4.265519 2.163635 3.405023 2.113334 1.093819 15 H 2.448629 2.794456 2.796054 1.081660 2.135130 16 H 3.405050 2.135128 1.081660 2.796067 2.794451 11 12 13 14 15 11 H 0.000000 12 H 2.481897 0.000000 13 H 4.290744 5.157923 0.000000 14 H 2.375134 4.290760 2.481890 0.000000 15 H 3.854989 3.831889 1.804911 3.098317 0.000000 16 H 3.098316 1.804910 3.831916 3.854988 2.215190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234517 2.9700804 2.0224121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559503828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.770776620858E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005399589 -0.000027376 -0.001767636 2 1 -0.000477095 0.000000000 -0.000157869 3 1 -0.000364706 -0.000000194 -0.000104621 4 6 -0.005398821 -0.000008210 -0.001768478 5 1 -0.000364824 -0.000002119 -0.000104889 6 1 -0.000476746 -0.000003263 -0.000157924 7 6 0.001329219 0.000052794 0.000270588 8 6 0.004027981 0.000714503 0.001485256 9 6 0.004029275 -0.000687672 0.001485142 10 6 0.001328207 -0.000044309 0.000269853 11 1 0.000057616 -0.000027752 -0.000031250 12 1 0.000535053 0.000047610 0.000190215 13 1 0.000534865 -0.000044074 0.000190194 14 1 0.000057257 0.000028082 -0.000031397 15 1 0.000291430 -0.000108115 0.000116433 16 1 0.000290878 0.000110095 0.000116381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399589 RMS 0.001498364 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463612 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44145 # 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 -1.812675 0.658655 -0.370730 2 1 0 -2.177747 1.254687 0.453799 3 1 0 -1.454595 1.254582 -1.199586 4 6 0 -1.807960 -0.669798 -0.371986 5 1 0 -1.445612 -1.261602 -1.201939 6 1 0 -2.168817 -1.269969 0.451398 7 6 0 1.264573 0.737582 -0.268798 8 6 0 0.629840 1.504763 0.623029 9 6 0 0.639251 -1.500773 0.623440 10 6 0 1.269342 -0.729874 -0.268473 11 1 0 1.818479 1.191987 -1.095529 12 1 0 0.620188 2.583368 0.572620 13 1 0 0.636625 -2.579439 0.573495 14 1 0 1.826514 -1.181034 -1.094786 15 1 0 0.090020 -1.111322 1.469819 16 1 0 0.083492 1.112123 1.469801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080916 0.000000 3 H 1.081829 1.804614 0.000000 4 C 1.328462 2.126572 2.124389 0.000000 5 H 2.124389 3.099871 2.516201 1.081827 0.000000 6 H 2.126576 2.524674 3.099874 1.080918 1.804611 7 C 3.079947 3.555152 2.920193 3.381098 3.494652 8 C 2.769356 2.823777 2.780177 3.414915 3.910343 9 C 3.415178 3.944212 3.911469 2.769518 2.781342 10 C 3.381907 4.042596 3.496408 3.079629 2.919772 11 H 3.740996 4.286509 3.275325 4.140147 4.084814 12 H 3.242414 3.099669 3.034981 4.167886 4.711728 13 H 4.168439 4.757682 4.713463 3.242939 3.037198 14 H 4.141547 4.936087 4.087650 3.740749 3.274871 15 H 3.184444 3.431189 3.887037 2.681328 3.085295 16 H 2.681163 2.483100 3.084093 3.185124 3.887277 6 7 8 9 10 6 H 0.000000 7 C 4.041919 0.000000 8 C 3.944753 1.336715 0.000000 9 C 2.822784 2.489447 3.005551 0.000000 10 C 3.553991 1.467464 2.489446 1.336716 0.000000 11 H 4.934849 1.093974 2.112849 3.405346 2.163127 12 H 4.758303 2.128412 1.079825 4.084501 3.479426 13 H 3.098406 3.479426 4.084508 1.079825 2.128411 14 H 4.285004 2.163128 3.405352 2.112848 1.093974 15 H 2.482880 2.796571 2.802207 1.081520 2.134939 16 H 3.432842 2.134937 1.081520 2.802217 2.796567 11 12 13 14 15 11 H 0.000000 12 H 2.480838 0.000000 13 H 4.290229 5.162833 0.000000 14 H 2.373034 4.290243 2.480833 0.000000 15 H 3.856658 3.838851 1.804866 3.097979 0.000000 16 H 3.097978 1.804865 3.838873 3.856656 2.223454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123463 2.9174712 1.9974347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365294158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.762910633475E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004700619 -0.000019905 -0.001492590 2 1 -0.000427207 -0.000000806 -0.000137987 3 1 -0.000319660 -0.000000817 -0.000087761 4 6 -0.004700051 -0.000011028 -0.001493465 5 1 -0.000319745 -0.000001201 -0.000087995 6 1 -0.000426961 -0.000002116 -0.000138064 7 6 0.001288158 0.000039101 0.000248009 8 6 0.003409499 0.000485283 0.001235943 9 6 0.003409868 -0.000462579 0.001235880 10 6 0.001287295 -0.000030883 0.000247456 11 1 0.000056059 -0.000019454 -0.000024618 12 1 0.000429353 0.000030393 0.000152912 13 1 0.000429137 -0.000027561 0.000152894 14 1 0.000055786 0.000019773 -0.000024730 15 1 0.000264717 -0.000074574 0.000107077 16 1 0.000264371 0.000076375 0.000107037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700619 RMS 0.001291522 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400563 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70274 # 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 -1.832247 0.658514 -0.376826 2 1 0 -2.198792 1.254621 0.446970 3 1 0 -1.470114 1.254647 -1.203741 4 6 0 -1.827531 -0.669786 -0.378086 5 1 0 -1.461136 -1.261764 -1.206106 6 1 0 -2.189851 -1.270046 0.444565 7 6 0 1.270236 0.737690 -0.267808 8 6 0 0.643770 1.506516 0.628141 9 6 0 0.653180 -1.502433 0.628551 10 6 0 1.275001 -0.729946 -0.267485 11 1 0 1.821545 1.191172 -1.096943 12 1 0 0.640435 2.585286 0.579914 13 1 0 0.656864 -2.581222 0.580789 14 1 0 1.829568 -1.180202 -1.096206 15 1 0 0.103055 -1.114500 1.474900 16 1 0 0.096514 1.115390 1.474879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080897 0.000000 3 H 1.081805 1.804388 0.000000 4 C 1.328309 2.126474 2.124357 0.000000 5 H 2.124357 3.099836 2.516427 1.081804 0.000000 6 H 2.126478 2.524684 3.099840 1.080899 1.804385 7 C 3.105407 3.579424 2.941553 3.404307 3.512635 8 C 2.803520 2.859446 2.808511 3.443270 3.931725 9 C 3.443519 3.970902 3.932831 2.803667 2.809665 10 C 3.405109 4.064012 3.514376 3.105086 2.941137 11 H 3.761980 4.307064 3.294003 4.158807 4.099366 12 H 3.277493 3.138400 3.066992 4.195725 4.733525 13 H 4.196259 4.783970 4.735237 3.277994 3.069183 14 H 4.160201 4.953528 4.102189 3.761728 3.293549 15 H 3.212143 3.459461 3.906767 2.712653 3.107438 16 H 2.712502 2.518812 3.106239 3.212830 3.907021 6 7 8 9 10 6 H 0.000000 7 C 4.063334 0.000000 8 C 3.971448 1.336517 0.000000 9 C 2.858440 2.490455 3.008963 0.000000 10 C 3.578257 1.467643 2.490454 1.336517 0.000000 11 H 4.952286 1.094099 2.112466 3.405571 2.162730 12 H 4.784602 2.128119 1.079852 4.088028 3.480161 13 H 3.137120 3.480161 4.088033 1.079852 2.128118 14 H 4.305552 2.162731 3.405575 2.112465 1.094099 15 H 2.518572 2.798204 2.806973 1.081404 2.134770 16 H 3.461115 2.134769 1.081404 2.806981 2.798201 11 12 13 14 15 11 H 0.000000 12 H 2.480005 0.000000 13 H 4.289781 5.166534 0.000000 14 H 2.371387 4.289792 2.480001 0.000000 15 H 3.857940 3.844241 1.804830 3.097700 0.000000 16 H 3.097700 1.804829 3.844259 3.857939 2.229899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030594 2.8653433 1.9727363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219275418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.756149403037E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004076259 -0.000014349 -0.001250930 2 1 -0.000380180 -0.000001340 -0.000120106 3 1 -0.000277899 -0.000001300 -0.000072113 4 6 -0.004075839 -0.000012439 -0.001251797 5 1 -0.000277958 -0.000000448 -0.000072318 6 1 -0.000380011 -0.000001260 -0.000120195 7 6 0.001233335 0.000028758 0.000223582 8 6 0.002868188 0.000306377 0.001020346 9 6 0.002867858 -0.000287279 0.001020311 10 6 0.001232608 -0.000020898 0.000223185 11 1 0.000055689 -0.000012754 -0.000018141 12 1 0.000341654 0.000017874 0.000122936 13 1 0.000341430 -0.000015621 0.000122923 14 1 0.000055492 0.000013072 -0.000018221 15 1 0.000236033 -0.000047434 0.000095281 16 1 0.000235859 0.000049042 0.000095257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076259 RMS 0.001109616 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334667 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96403 # 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 -1.852019 0.658384 -0.382766 2 1 0 -2.220597 1.254528 0.440081 3 1 0 -1.485758 1.254697 -1.207706 4 6 0 -1.847301 -0.669786 -0.384030 5 1 0 -1.476783 -1.261912 -1.210083 6 1 0 -2.211646 -1.270103 0.437670 7 6 0 1.276515 0.737780 -0.266765 8 6 0 0.657408 1.507758 0.633049 9 6 0 0.666815 -1.503584 0.633459 10 6 0 1.281277 -0.729995 -0.266444 11 1 0 1.825120 1.190585 -1.098185 12 1 0 0.659186 2.586640 0.586767 13 1 0 0.675605 -2.582451 0.587642 14 1 0 1.833134 -1.179595 -1.097452 15 1 0 0.116481 -1.116755 1.480058 16 1 0 0.109932 1.117736 1.480037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.081786 1.804214 0.000000 4 C 1.328179 2.126380 2.124333 0.000000 5 H 2.124333 3.099801 2.516626 1.081786 0.000000 6 H 2.126384 2.524648 3.099804 1.080888 1.804212 7 C 3.131690 3.605059 2.963566 3.428297 3.531185 8 C 2.837347 2.895561 2.836473 3.471270 3.952591 9 C 3.471504 3.997715 3.953678 2.837478 2.837616 10 C 3.429092 4.086641 3.532911 3.131366 2.963155 11 H 3.783704 4.328762 3.313310 4.178238 4.114587 12 H 3.311240 3.176348 3.097578 4.222467 4.754196 13 H 4.222983 4.809591 4.755888 3.311720 3.099744 14 H 4.179628 4.972092 4.117399 3.783448 3.312856 15 H 3.239787 3.488046 3.926197 2.744275 3.129923 16 H 2.744137 2.555697 3.128729 3.240485 3.926466 6 7 8 9 10 6 H 0.000000 7 C 4.085962 0.000000 8 C 3.998268 1.336348 0.000000 9 C 2.894544 2.491154 3.011356 0.000000 10 C 3.603887 1.467783 2.491152 1.336349 0.000000 11 H 4.970847 1.094193 2.112185 3.405702 2.162450 12 H 4.810235 2.127886 1.079876 4.090497 3.480666 13 H 3.175054 3.480666 4.090501 1.079875 2.127884 14 H 4.327243 2.162450 3.405706 2.112184 1.094194 15 H 2.555437 2.799352 2.810355 1.081311 2.134620 16 H 3.489703 2.134619 1.081311 2.810361 2.799349 11 12 13 14 15 11 H 0.000000 12 H 2.479403 0.000000 13 H 4.289429 5.169117 0.000000 14 H 2.370193 4.289437 2.479399 0.000000 15 H 3.858835 3.848068 1.804797 3.097484 0.000000 16 H 3.097484 1.804795 3.848083 3.858834 2.234501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955453 2.8137980 1.9483238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125282490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.750354665772E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-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 -0.003522203 -0.000010108 -0.001040508 2 1 -0.000336727 -0.000001718 -0.000104372 3 1 -0.000239594 -0.000001712 -0.000057747 4 6 -0.003521883 -0.000013009 -0.001041341 5 1 -0.000239636 0.000000209 -0.000057927 6 1 -0.000336615 -0.000000583 -0.000104468 7 6 0.001166314 0.000020902 0.000199744 8 6 0.002399623 0.000174314 0.000834681 9 6 0.002398811 -0.000158335 0.000834658 10 6 0.001165723 -0.000013477 0.000199481 11 1 0.000056143 -0.000007645 -0.000012005 12 1 0.000270612 0.000009118 0.000098881 13 1 0.000270393 -0.000007332 0.000098875 14 1 0.000056009 0.000007967 -0.000012056 15 1 0.000206538 -0.000026891 0.000082056 16 1 0.000206492 0.000028300 0.000082047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522203 RMS 0.000950666 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279592 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22532 # 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 -1.871972 0.658263 -0.388523 2 1 0 -2.243163 1.254416 0.433136 3 1 0 -1.501420 1.254735 -1.211411 4 6 0 -1.867253 -0.669796 -0.389792 5 1 0 -1.492448 -1.262047 -1.213800 6 1 0 -2.234204 -1.270145 0.430719 7 6 0 1.283410 0.737855 -0.265668 8 6 0 0.670728 1.508537 0.637723 9 6 0 0.680129 -1.504274 0.638133 10 6 0 1.288168 -0.730027 -0.265348 11 1 0 1.829336 1.190212 -1.099180 12 1 0 0.676548 2.587498 0.593213 13 1 0 0.692954 -2.583193 0.594088 14 1 0 1.837342 -1.179197 -1.098449 15 1 0 0.130074 -1.118147 1.485141 16 1 0 0.123525 1.119222 1.485119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080881 0.000000 3 H 1.081772 1.804084 0.000000 4 C 1.328068 2.126291 2.124314 0.000000 5 H 2.124315 3.099768 2.516799 1.081772 0.000000 6 H 2.126294 2.524578 3.099771 1.080883 1.804082 7 C 3.158776 3.632063 2.986113 3.453052 3.550204 8 C 2.870796 2.932097 2.863902 3.498895 3.972858 9 C 3.499116 4.024678 3.973928 2.870913 2.865034 10 C 3.453840 4.110498 3.551918 3.158449 2.985705 11 H 3.806269 4.351707 3.333270 4.198527 4.130491 12 H 3.343756 3.213633 3.126734 4.248198 4.773765 13 H 4.248695 4.834660 4.775437 3.344214 3.128877 14 H 4.199913 4.991868 4.133294 3.806010 3.332817 15 H 3.267176 3.516820 3.945090 2.775915 3.152391 16 H 2.775793 2.593483 3.151203 3.267885 3.945374 6 7 8 9 10 6 H 0.000000 7 C 4.109820 0.000000 8 C 4.025239 1.336206 0.000000 9 C 2.931070 2.491575 3.012826 0.000000 10 C 3.630887 1.467890 2.491574 1.336206 0.000000 11 H 4.990620 1.094259 2.111998 3.405757 2.162280 12 H 4.835316 2.127707 1.079894 4.092020 3.480974 13 H 3.212326 3.480974 4.092023 1.079894 2.127706 14 H 4.350185 2.162280 3.405760 2.111997 1.094259 15 H 2.593206 2.800047 2.812454 1.081239 2.134486 16 H 3.518482 2.134485 1.081239 2.812459 2.800045 11 12 13 14 15 11 H 0.000000 12 H 2.479017 0.000000 13 H 4.289184 5.170717 0.000000 14 H 2.369423 4.289191 2.479013 0.000000 15 H 3.859368 3.850451 1.804763 3.097326 0.000000 16 H 3.097326 1.804761 3.850463 3.859368 2.237379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896982 2.7629435 1.9241894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085059707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.745400359956E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003033603 -0.000006736 -0.000858850 2 1 -0.000297279 -0.000002044 -0.000090864 3 1 -0.000204743 -0.000002120 -0.000044599 4 6 -0.003033350 -0.000013149 -0.000859631 5 1 -0.000204772 0.000000839 -0.000044753 6 1 -0.000297207 0.000000016 -0.000090961 7 6 0.001089847 0.000014920 0.000178373 8 6 0.001998045 0.000083798 0.000675239 9 6 0.001996950 -0.000070492 0.000675219 10 6 0.001089381 -0.000007989 0.000178221 11 1 0.000056970 -0.000004011 -0.000006441 12 1 0.000214127 0.000003358 0.000079334 13 1 0.000213925 -0.000001944 0.000079333 14 1 0.000056890 0.000004340 -0.000006467 15 1 0.000177386 -0.000012576 0.000068420 16 1 0.000177433 0.000013788 0.000068425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033603 RMS 0.000812501 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247870 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48661 # 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 -1.892089 0.658150 -0.394071 2 1 0 -2.266525 1.254290 0.426125 3 1 0 -1.516968 1.254762 -1.214772 4 6 0 -1.887369 -0.669815 -0.395345 5 1 0 -1.507998 -1.262170 -1.217175 6 1 0 -2.257559 -1.270178 0.423700 7 6 0 1.290909 0.737920 -0.264505 8 6 0 0.683709 1.508929 0.642124 9 6 0 0.693103 -1.504580 0.642534 10 6 0 1.295665 -0.730045 -0.264185 11 1 0 1.834321 1.190021 -1.099850 12 1 0 0.692667 2.587948 0.599255 13 1 0 0.709060 -2.583536 0.600130 14 1 0 1.842323 -1.178978 -1.099120 15 1 0 0.143605 -1.118806 1.489994 16 1 0 0.137062 1.119973 1.489973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081763 1.803990 0.000000 4 C 1.327974 2.126207 2.124301 0.000000 5 H 2.124301 3.099737 2.516949 1.081762 0.000000 6 H 2.126210 2.524486 3.099740 1.080885 1.803988 7 C 3.186633 3.660457 3.009038 3.478547 3.569569 8 C 2.903836 2.969070 2.890614 3.526147 3.992439 9 C 3.526353 4.051863 3.993491 2.903939 2.891734 10 C 3.479329 4.135615 3.571271 3.186304 3.008633 11 H 3.829770 4.376033 3.353884 4.219750 4.147059 12 H 3.375171 3.250452 3.154452 4.273036 4.792260 13 H 4.273517 4.859352 4.793913 3.375610 3.156573 14 H 4.221133 5.012963 4.149856 3.829510 3.353432 15 H 3.294134 3.545719 3.963217 2.807303 3.174446 16 H 2.807197 2.631928 3.173268 3.294857 3.963518 6 7 8 9 10 6 H 0.000000 7 C 4.134938 0.000000 8 C 4.052432 1.336085 0.000000 9 C 2.968036 2.491766 3.013524 0.000000 10 C 3.659280 1.467972 2.491765 1.336085 0.000000 11 H 5.011713 1.094300 2.111891 3.405753 2.162207 12 H 4.860020 2.127576 1.079907 4.092757 3.481122 13 H 3.249134 3.481122 4.092760 1.079907 2.127575 14 H 4.374509 2.162207 3.405755 2.111891 1.094301 15 H 2.631631 2.800358 2.813465 1.081184 2.134366 16 H 3.547389 2.134366 1.081183 2.813470 2.800356 11 12 13 14 15 11 H 0.000000 12 H 2.478817 0.000000 13 H 4.289041 5.171511 0.000000 14 H 2.369012 4.289047 2.478814 0.000000 15 H 3.859597 3.851611 1.804725 3.097221 0.000000 16 H 3.097221 1.804724 3.851621 3.859598 2.238788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853567 2.7128853 1.9003096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098076442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.741173459499E-01 A.U. after 10 cycles NFock= 9 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 -0.002605209 -0.000003879 -0.000703231 2 1 -0.000261981 -0.000002415 -0.000079621 3 1 -0.000173228 -0.000002599 -0.000032490 4 6 -0.002605005 -0.000013172 -0.000703954 5 1 -0.000173249 0.000001514 -0.000032626 6 1 -0.000261940 0.000000631 -0.000079711 7 6 0.001007361 0.000010325 0.000160408 8 6 0.001656690 0.000027824 0.000538710 9 6 0.001655475 -0.000016792 0.000538685 10 6 0.001007016 -0.000003923 0.000160355 11 1 0.000057755 -0.000001644 -0.000001623 12 1 0.000169763 -0.000000048 0.000063120 13 1 0.000169582 0.000001173 0.000063126 14 1 0.000057719 0.000001980 -0.000001628 15 1 0.000149573 -0.000003637 0.000055231 16 1 0.000149677 0.000004660 0.000055249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605209 RMS 0.000692907 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261496 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74790 # 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 -1.912351 0.658044 -0.399384 2 1 0 -2.290759 1.254155 0.419017 3 1 0 -1.532238 1.254780 -1.217688 4 6 0 -1.907630 -0.669841 -0.400663 5 1 0 -1.523270 -1.262281 -1.220103 6 1 0 -2.281788 -1.270208 0.416582 7 6 0 1.298999 0.737977 -0.263255 8 6 0 0.696336 1.509031 0.646209 9 6 0 0.705720 -1.504597 0.646618 10 6 0 1.303751 -0.730051 -0.262935 11 1 0 1.840200 1.189971 -1.100121 12 1 0 0.707709 2.588096 0.604859 13 1 0 0.724087 -2.583583 0.605734 14 1 0 1.848201 -1.178894 -1.099390 15 1 0 0.156849 -1.118907 1.494471 16 1 0 0.150318 1.120166 1.494453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803929 0.000000 4 C 1.327894 2.126129 2.124291 0.000000 5 H 2.124291 3.099711 2.517078 1.081758 0.000000 6 H 2.126132 2.524380 3.099714 1.080891 1.803927 7 C 3.215227 3.690298 3.032149 3.504754 3.589121 8 C 2.936442 3.006546 2.916384 3.553035 4.011227 9 C 3.553227 4.079387 4.012262 2.936530 2.917492 10 C 3.505529 4.162048 3.590813 3.214897 3.031747 11 H 3.854299 4.401901 3.375109 4.241977 4.164237 12 H 3.405630 3.287058 3.180687 4.297118 4.809694 13 H 4.297582 4.883892 4.811331 3.406050 3.182787 14 H 4.243359 5.035502 4.167029 3.854039 3.374662 15 H 3.320517 3.574747 3.980354 2.838181 3.195664 16 H 2.838094 2.670838 3.194499 3.321256 3.980674 6 7 8 9 10 6 H 0.000000 7 C 4.161372 0.000000 8 C 4.079966 1.335983 0.000000 9 C 3.005504 2.491784 3.013642 0.000000 10 C 3.689120 1.468036 2.491783 1.335983 0.000000 11 H 5.034248 1.094322 2.111846 3.405706 2.162207 12 H 4.884573 2.127483 1.079917 4.092906 3.481153 13 H 3.285730 3.481154 4.092908 1.079917 2.127482 14 H 4.400377 2.162207 3.405708 2.111845 1.094323 15 H 2.670522 2.800380 2.813655 1.081143 2.134262 16 H 3.576427 2.134262 1.081143 2.813658 2.800379 11 12 13 14 15 11 H 0.000000 12 H 2.478759 0.000000 13 H 4.288981 5.171705 0.000000 14 H 2.368878 4.288985 2.478757 0.000000 15 H 3.859598 3.851848 1.804685 3.097158 0.000000 16 H 3.097158 1.804683 3.851855 3.859599 2.239083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823242 2.6637209 1.8766506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162129522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.737573753063E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231506 -0.000001244 -0.000570801 2 1 -0.000230770 -0.000002941 -0.000070678 3 1 -0.000144912 -0.000003237 -0.000021155 4 6 -0.002231326 -0.000013341 -0.000571456 5 1 -0.000144930 0.000002328 -0.000021272 6 1 -0.000230750 0.000001378 -0.000070763 7 6 0.000922420 0.000006774 0.000145830 8 6 0.001368278 -0.000001751 0.000422322 9 6 0.001367062 0.000010861 0.000422286 10 6 0.000922197 -0.000000916 0.000145862 11 1 0.000058194 -0.000000272 0.000002360 12 1 0.000135092 -0.000001698 0.000049438 13 1 0.000134938 0.000002594 0.000049449 14 1 0.000058197 0.000000613 0.000002376 15 1 0.000123838 0.000001106 0.000043086 16 1 0.000123977 -0.000000255 0.000043117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231506 RMS 0.000589752 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394004 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00919 # 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 -1.932739 0.657942 -0.404430 2 1 0 -2.315990 1.254014 0.411758 3 1 0 -1.547021 1.254788 -1.220028 4 6 0 -1.928017 -0.669873 -0.405716 5 1 0 -1.538053 -1.262381 -1.222456 6 1 0 -2.307014 -1.270238 0.409314 7 6 0 1.307663 0.738029 -0.261896 8 6 0 0.708592 1.508943 0.649927 9 6 0 0.717963 -1.504427 0.650336 10 6 0 1.312414 -0.730048 -0.261576 11 1 0 1.847092 1.190014 -1.099922 12 1 0 0.721827 2.588047 0.609963 13 1 0 0.738190 -2.583440 0.610840 14 1 0 1.855095 -1.178897 -1.099187 15 1 0 0.169595 -1.118651 1.498437 16 1 0 0.163081 1.119997 1.498423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803896 0.000000 4 C 1.327824 2.126059 2.124284 0.000000 5 H 2.124284 3.099691 2.517186 1.081759 0.000000 6 H 2.126062 2.524269 3.099693 1.080902 1.803894 7 C 3.244524 3.721681 3.055205 3.531642 3.608658 8 C 2.968585 3.044635 2.940938 3.579571 4.029078 9 C 3.579748 4.107407 4.030097 2.968659 2.942031 10 C 3.532413 4.189892 3.610342 3.244193 3.054805 11 H 3.879940 4.429506 3.396855 4.265273 4.181921 12 H 3.435261 3.323742 3.205326 4.320569 4.826035 13 H 4.321018 4.908533 4.827656 3.435664 3.207407 14 H 4.266656 5.059640 4.184712 3.879684 3.396413 15 H 3.346191 3.603962 3.996252 2.868305 3.215584 16 H 2.868241 2.710091 3.214435 3.346950 3.996595 6 7 8 9 10 6 H 0.000000 7 C 4.189218 0.000000 8 C 4.107994 1.335896 0.000000 9 C 3.043587 2.491691 3.013385 0.000000 10 C 3.720505 1.468084 2.491690 1.335896 0.000000 11 H 5.058382 1.094332 2.111841 3.405635 2.162254 12 H 4.909226 2.127418 1.079925 4.092675 3.481109 13 H 3.322406 3.481110 4.092677 1.079925 2.127418 14 H 4.427987 2.162254 3.405636 2.111841 1.094332 15 H 2.709753 2.800220 2.813314 1.081114 2.134172 16 H 3.605656 2.134172 1.081113 2.813317 2.800219 11 12 13 14 15 11 H 0.000000 12 H 2.478795 0.000000 13 H 4.288977 5.171513 0.000000 14 H 2.368925 4.288981 2.478793 0.000000 15 H 3.859456 3.851487 1.804643 3.097126 0.000000 16 H 3.097127 1.804641 3.851493 3.859457 2.238657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804010 2.6155393 1.8531785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274698405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.734512868054E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001906983 0.000001469 -0.000458709 2 1 -0.000203378 -0.000003768 -0.000064137 3 1 -0.000119675 -0.000004165 -0.000010219 4 6 -0.001906815 -0.000013915 -0.000459299 5 1 -0.000119694 0.000003410 -0.000010318 6 1 -0.000203377 0.000002400 -0.000064214 7 6 0.000838272 0.000004035 0.000133903 8 6 0.001125573 -0.000013315 0.000323810 9 6 0.001124437 0.000020806 0.000323763 10 6 0.000838159 0.000001286 0.000134008 11 1 0.000058126 0.000000395 0.000005530 12 1 0.000107944 -0.000002154 0.000037843 13 1 0.000107818 0.000002872 0.000037859 14 1 0.000058163 -0.000000051 0.000005566 15 1 0.000100635 0.000002947 0.000032285 16 1 0.000100794 -0.000002253 0.000032329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906983 RMS 0.000501082 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829044 at pt 72 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27048 # 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 -1.953230 0.657845 -0.409177 2 1 0 -2.342393 1.253869 0.404265 3 1 0 -1.561050 1.254789 -1.221625 4 6 0 -1.948507 -0.669910 -0.410469 5 1 0 -1.552083 -1.262467 -1.224067 6 1 0 -2.333413 -1.270272 0.401809 7 6 0 1.316892 0.738077 -0.260405 8 6 0 0.720452 1.508761 0.653228 9 6 0 0.729811 -1.504166 0.653635 10 6 0 1.321642 -0.730037 -0.260082 11 1 0 1.855108 1.190108 -1.099188 12 1 0 0.735146 2.587897 0.614495 13 1 0 0.751495 -2.583201 0.615375 14 1 0 1.863118 -1.178943 -1.098446 15 1 0 0.181639 -1.118220 1.501760 16 1 0 0.175147 1.119649 1.501754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080916 0.000000 3 H 1.081767 1.803889 0.000000 4 C 1.327764 2.125996 2.124279 0.000000 5 H 2.124280 3.099678 2.517273 1.081766 0.000000 6 H 2.125999 2.524158 3.099680 1.080917 1.803888 7 C 3.274488 3.754756 3.077903 3.559182 3.627925 8 C 3.000223 3.083500 2.963921 3.605745 4.045782 9 C 3.605908 4.136107 4.046786 3.000282 2.965000 10 C 3.559949 4.219289 3.629603 3.274158 3.077506 11 H 3.906771 4.459087 3.418963 4.289696 4.199961 12 H 3.464155 3.360815 3.228162 4.343484 4.841180 13 H 4.343919 4.933540 4.842789 3.464542 3.230226 14 H 4.291084 5.085572 4.202756 3.906523 3.418531 15 H 3.371017 3.633461 4.010606 2.897434 3.233687 16 H 2.897397 2.749637 3.232559 3.371798 4.010972 6 7 8 9 10 6 H 0.000000 7 C 4.218616 0.000000 8 C 4.136704 1.335821 0.000000 9 C 3.082445 2.491543 3.012941 0.000000 10 C 3.753583 1.468121 2.491542 1.335822 0.000000 11 H 5.084307 1.094334 2.111858 3.405554 2.162324 12 H 4.934243 2.127372 1.079931 4.092253 3.481027 13 H 3.359472 3.481027 4.092255 1.079931 2.127372 14 H 4.457576 2.162323 3.405554 2.111858 1.094334 15 H 2.749273 2.799975 2.812713 1.081093 2.134099 16 H 3.635172 2.134099 1.081093 2.812715 2.799974 11 12 13 14 15 11 H 0.000000 12 H 2.478878 0.000000 13 H 4.289004 5.171124 0.000000 14 H 2.369065 4.289006 2.478877 0.000000 15 H 3.859249 3.850832 1.804601 3.097116 0.000000 16 H 3.097116 1.804599 3.850837 3.859250 2.237878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794223 2.5684252 1.8298719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434781407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.731912939420E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626355 0.000004629 -0.000364237 2 1 -0.000179375 -0.000005105 -0.000060233 3 1 -0.000097463 -0.000005580 0.000000847 4 6 -0.001626191 -0.000015223 -0.000364766 5 1 -0.000097488 0.000004955 0.000000761 6 1 -0.000179391 0.000003910 -0.000060299 7 6 0.000757526 0.000001973 0.000123636 8 6 0.000921853 -0.000014445 0.000241201 9 6 0.000920829 0.000020579 0.000241138 10 6 0.000757521 0.000002833 0.000123811 11 1 0.000057498 0.000000620 0.000008001 12 1 0.000086528 -0.000001930 0.000028122 13 1 0.000086430 0.000002509 0.000028144 14 1 0.000057565 -0.000000279 0.000008056 15 1 0.000080174 0.000003085 0.000022880 16 1 0.000080340 -0.000002530 0.000022939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626355 RMS 0.000425159 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979057 at pt 13 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53176 # 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 -1.973792 0.657752 -0.413583 2 1 0 -2.370207 1.253722 0.396416 3 1 0 -1.573986 1.254782 -1.222263 4 6 0 -1.969068 -0.669951 -0.414881 5 1 0 -1.565019 -1.262538 -1.224719 6 1 0 -2.361224 -1.270312 0.393949 7 6 0 1.326680 0.738122 -0.258764 8 6 0 0.731882 1.508555 0.656056 9 6 0 0.741228 -1.503884 0.656462 10 6 0 1.331431 -0.730020 -0.258439 11 1 0 1.864357 1.190220 -1.097858 12 1 0 0.747749 2.587718 0.618389 13 1 0 0.764085 -2.582938 0.619273 14 1 0 1.872380 -1.178999 -1.097104 15 1 0 0.192781 -1.117755 1.504308 16 1 0 0.186316 1.119262 1.504313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125943 2.124276 0.000000 5 H 2.124277 3.099673 2.517337 1.081782 0.000000 6 H 2.125945 2.524052 3.099675 1.080938 1.803909 7 C 3.305078 3.789733 3.099860 3.587338 3.646592 8 C 3.031281 3.123349 2.984880 3.631518 4.061037 9 C 3.631666 4.165698 4.062026 3.031324 2.985944 10 C 3.588103 4.250435 3.648266 3.304751 3.099467 11 H 3.934863 4.490927 3.441199 4.315303 4.218144 12 H 3.492352 3.398598 3.248873 4.365908 4.854937 13 H 4.366330 4.959175 4.856535 3.492725 3.250921 14 H 4.316700 5.113539 4.220947 3.934626 3.440781 15 H 3.394816 3.663364 4.023007 2.925305 3.249371 16 H 2.925301 2.789503 3.248269 3.395625 4.023402 6 7 8 9 10 6 H 0.000000 7 C 4.249762 0.000000 8 C 4.166306 1.335757 0.000000 9 C 3.122287 2.491382 3.012453 0.000000 10 C 3.788565 1.468150 2.491381 1.335757 0.000000 11 H 5.112264 1.094334 2.111883 3.405474 2.162396 12 H 4.959887 2.127338 1.079937 4.091784 3.480934 13 H 3.397251 3.480934 4.091785 1.079937 2.127337 14 H 4.489430 2.162396 3.405474 2.111883 1.094334 15 H 2.789106 2.799720 2.812057 1.081079 2.134043 16 H 3.665097 2.134043 1.081079 2.812059 2.799720 11 12 13 14 15 11 H 0.000000 12 H 2.478976 0.000000 13 H 4.289039 5.170682 0.000000 14 H 2.369233 4.289041 2.478974 0.000000 15 H 3.859039 3.850113 1.804560 3.097120 0.000000 16 H 3.097120 1.804558 3.850117 3.859040 2.237027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792911 2.5224677 1.8067338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644727989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.729705243211E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384727 0.000008746 -0.000284874 2 1 -0.000158150 -0.000007273 -0.000059432 3 1 -0.000078365 -0.000007793 0.000012796 4 6 -0.001384550 -0.000017752 -0.000285347 5 1 -0.000078405 0.000007275 0.000012726 6 1 -0.000158187 0.000006238 -0.000059489 7 6 0.000682014 0.000000566 0.000114232 8 6 0.000751211 -0.000011043 0.000172576 9 6 0.000750299 0.000016043 0.000172487 10 6 0.000682125 0.000003754 0.000114477 11 1 0.000056327 0.000000604 0.000009955 12 1 0.000069452 -0.000001441 0.000020144 13 1 0.000069383 0.000001907 0.000020171 14 1 0.000056423 -0.000000266 0.000010032 15 1 0.000062488 0.000002444 0.000014734 16 1 0.000062662 -0.000002010 0.000014812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384727 RMS 0.000360452 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563807 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79303 # 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 -1.994374 0.657663 -0.417598 2 1 0 -2.399731 1.253575 0.388042 3 1 0 -1.585397 1.254767 -1.221659 4 6 0 -1.989649 -0.669995 -0.418903 5 1 0 -1.576430 -1.262592 -1.224128 6 1 0 -2.390745 -1.270363 0.385563 7 6 0 1.337024 0.738166 -0.256968 8 6 0 0.742827 1.508368 0.658356 9 6 0 0.752159 -1.503624 0.658760 10 6 0 1.341778 -0.729999 -0.256638 11 1 0 1.874945 1.190328 -1.095872 12 1 0 0.759669 2.587555 0.621593 13 1 0 0.775996 -2.582696 0.622483 14 1 0 1.882989 -1.179044 -1.095100 15 1 0 0.202816 -1.117341 1.505945 16 1 0 0.196385 1.118919 1.505967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080963 0.000000 3 H 1.081808 1.803962 0.000000 4 C 1.327667 2.125900 2.124276 0.000000 5 H 2.124276 3.099680 2.517377 1.081808 0.000000 6 H 2.125902 2.523955 3.099682 1.080965 1.803961 7 C 3.336240 3.826882 3.120585 3.616061 3.664238 8 C 3.061642 3.164437 3.003232 3.656800 4.074423 9 C 3.656933 4.196409 4.075398 3.061668 3.004279 10 C 3.616826 4.283581 3.665913 3.335917 3.120197 11 H 3.964268 4.525357 3.463228 4.342140 4.236184 12 H 3.519824 3.437420 3.266993 4.387826 4.866999 13 H 4.388239 4.985697 4.868589 3.520185 3.269029 14 H 4.343553 5.143835 4.239005 3.964051 3.462832 15 H 3.417354 3.693806 4.032918 2.951621 3.261919 16 H 2.951658 2.829789 3.260850 3.418199 4.033347 6 7 8 9 10 6 H 0.000000 7 C 4.282907 0.000000 8 C 4.197027 1.335702 0.000000 9 C 3.163367 2.491234 3.012007 0.000000 10 C 3.825721 1.468172 2.491233 1.335702 0.000000 11 H 5.142544 1.094335 2.111908 3.405402 2.162460 12 H 4.986416 2.127311 1.079944 4.091355 3.480848 13 H 3.436072 3.480849 4.091356 1.079944 2.127310 14 H 4.523882 2.162460 3.405402 2.111908 1.094335 15 H 2.829351 2.799500 2.811472 1.081071 2.134003 16 H 3.695566 2.134003 1.081071 2.811473 2.799500 11 12 13 14 15 11 H 0.000000 12 H 2.479067 0.000000 13 H 4.289072 5.170276 0.000000 14 H 2.369385 4.289073 2.479066 0.000000 15 H 3.858861 3.849470 1.804523 3.097132 0.000000 16 H 3.097132 1.804521 3.849473 3.858862 2.236270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799947 2.4777737 1.7837999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911682381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.727828924591E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177674 0.000014603 -0.000218352 2 1 -0.000138859 -0.000010775 -0.000062578 3 1 -0.000062703 -0.000011302 0.000026736 4 6 -0.001177471 -0.000022248 -0.000218779 5 1 -0.000062766 0.000010860 0.000026682 6 1 -0.000138924 0.000009894 -0.000062621 7 6 0.000612827 -0.000000130 0.000105345 8 6 0.000608669 -0.000006952 0.000115915 9 6 0.000607847 0.000011007 0.000115793 10 6 0.000613060 0.000004004 0.000105665 11 1 0.000054656 0.000000458 0.000011628 12 1 0.000055700 -0.000000961 0.000013751 13 1 0.000055655 0.000001337 0.000013784 14 1 0.000054779 -0.000000126 0.000011734 15 1 0.000047512 0.000001599 0.000007597 16 1 0.000047692 -0.000001269 0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177674 RMS 0.000305639 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011456092 at pt 13 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05429 # 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 -2.014902 0.657577 -0.421162 2 1 0 -2.431321 1.253428 0.378911 3 1 0 -1.594747 1.254745 -1.219447 4 6 0 -2.010175 -0.670043 -0.422474 5 1 0 -1.585778 -1.262626 -1.221930 6 1 0 -2.422332 -1.270426 0.376419 7 6 0 1.347918 0.738208 -0.255020 8 6 0 0.753215 1.508219 0.660069 9 6 0 0.762532 -1.503406 0.660470 10 6 0 1.352678 -0.729973 -0.254683 11 1 0 1.886970 1.190424 -1.093172 12 1 0 0.770895 2.587426 0.624070 13 1 0 0.787214 -2.582491 0.624967 14 1 0 1.895046 -1.179067 -1.092374 15 1 0 0.211529 -1.117012 1.506524 16 1 0 0.205141 1.118652 1.506569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804053 0.000000 4 C 1.327629 2.125869 2.124277 0.000000 5 H 2.124278 3.099704 2.517388 1.081849 0.000000 6 H 2.125872 2.523871 3.099705 1.081001 1.804052 7 C 3.367886 3.866519 3.139459 3.645271 3.680329 8 C 3.091136 3.207061 3.018237 3.681447 4.085388 9 C 3.681564 4.228488 4.086349 3.091144 3.019266 10 C 3.646039 4.319024 3.682009 3.367570 3.139078 11 H 3.995013 4.562745 3.484600 4.370231 4.253706 12 H 3.546475 3.477620 3.281897 4.409161 4.876937 13 H 4.409567 5.013361 4.878523 3.546827 3.283925 14 H 4.371668 5.176791 4.256553 3.994825 3.484237 15 H 3.438333 3.724936 4.039651 2.976035 3.270470 16 H 2.976126 2.870664 3.269446 3.439224 4.040121 6 7 8 9 10 6 H 0.000000 7 C 4.318346 0.000000 8 C 4.229116 1.335655 0.000000 9 C 3.205982 2.491111 3.011640 0.000000 10 C 3.865369 1.468189 2.491110 1.335655 0.000000 11 H 5.175477 1.094338 2.111930 3.405340 2.162512 12 H 5.014085 2.127289 1.079951 4.091002 3.480777 13 H 3.476274 3.480777 4.091002 1.079951 2.127289 14 H 4.561300 2.162512 3.405340 2.111930 1.094338 15 H 2.870173 2.799332 2.811005 1.081070 2.133980 16 H 3.726734 2.133980 1.081069 2.811006 2.799332 11 12 13 14 15 11 H 0.000000 12 H 2.479144 0.000000 13 H 4.289098 5.169943 0.000000 14 H 2.369506 4.289098 2.479143 0.000000 15 H 3.858728 3.848957 1.804491 3.097152 0.000000 16 H 3.097152 1.804489 3.848960 3.858730 2.235672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816023 2.4344851 1.7611428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248587157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000363 -0.000001 -0.000040 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.726229792468E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001291 0.000023374 -0.000162673 2 1 -0.000120296 -0.000016389 -0.000071041 3 1 -0.000051184 -0.000016876 0.000044281 4 6 -0.001001042 -0.000029861 -0.000163061 5 1 -0.000051287 0.000016475 0.000044245 6 1 -0.000120402 0.000015667 -0.000071067 7 6 0.000550443 0.000000008 0.000097102 8 6 0.000490156 -0.000004154 0.000069114 9 6 0.000489390 0.000007433 0.000068945 10 6 0.000550807 0.000003451 0.000097512 11 1 0.000052516 0.000000217 0.000013292 12 1 0.000044542 -0.000000627 0.000008717 13 1 0.000044523 0.000000931 0.000008760 14 1 0.000052665 0.000000110 0.000013438 15 1 0.000035136 0.000000800 0.000001147 16 1 0.000035323 -0.000000560 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001291 RMS 0.000259633 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020487389 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31552 # 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 -2.035261 0.657495 -0.424201 2 1 0 -2.465367 1.253282 0.368715 3 1 0 -1.601393 1.254714 -1.215162 4 6 0 -2.030534 -0.670092 -0.425520 5 1 0 -1.592423 -1.262635 -1.217659 6 1 0 -2.456375 -1.270504 0.366210 7 6 0 1.359340 0.738251 -0.252931 8 6 0 0.762950 1.508107 0.661131 9 6 0 0.772250 -1.503229 0.661528 10 6 0 1.364110 -0.729943 -0.252584 11 1 0 1.900504 1.190509 -1.089706 12 1 0 0.781371 2.587331 0.625786 13 1 0 0.797689 -2.582327 0.626694 14 1 0 1.908629 -1.179069 -1.088870 15 1 0 0.218698 -1.116766 1.505891 16 1 0 0.212367 1.118457 1.505970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804195 0.000000 4 C 1.327596 2.125854 2.124283 0.000000 5 H 2.124283 3.099750 2.517367 1.081911 0.000000 6 H 2.125856 2.523803 3.099751 1.081051 1.804193 7 C 3.399878 3.908974 3.155719 3.674841 3.694204 8 C 3.119531 3.251534 3.028994 3.705255 4.093244 9 C 3.705355 4.262189 4.094191 3.119517 3.030001 10 C 3.675617 4.357073 3.695894 3.399573 3.155348 11 H 4.027065 4.603451 3.504732 4.399550 4.270226 12 H 3.572136 3.519529 3.292798 4.429770 4.884202 13 H 4.430173 5.042418 4.885787 3.572484 3.294823 14 H 4.401025 5.212747 4.273115 4.026921 3.504417 15 H 3.457395 3.756927 4.042373 2.998150 3.274012 16 H 2.998313 2.912351 3.273049 3.458347 4.042898 6 7 8 9 10 6 H 0.000000 7 C 4.356387 0.000000 8 C 4.262830 1.335616 0.000000 9 C 3.250446 2.491012 3.011351 0.000000 10 C 3.907841 1.468202 2.491012 1.335616 0.000000 11 H 5.211399 1.094344 2.111949 3.405291 2.162551 12 H 5.043141 2.127273 1.079960 4.090727 3.480722 13 H 3.518191 3.480723 4.090727 1.079960 2.127273 14 H 4.602052 2.162551 3.405290 2.111949 1.094344 15 H 2.911791 2.799215 2.810656 1.081075 2.133971 16 H 3.758773 2.133972 1.081074 2.810657 2.799215 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 4.289117 5.169684 0.000000 14 H 2.369593 4.289117 2.479210 0.000000 15 H 3.858641 3.848574 1.804463 3.097181 0.000000 16 H 3.097181 1.804461 3.848575 3.858643 2.235232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842462 2.3927995 1.7388762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674899692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.724859137489E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852195 0.000036765 -0.000116108 2 1 -0.000100725 -0.000025248 -0.000086828 3 1 -0.000045091 -0.000025648 0.000067649 4 6 -0.000851864 -0.000042276 -0.000116473 5 1 -0.000045255 0.000025235 0.000067635 6 1 -0.000100894 0.000024706 -0.000086831 7 6 0.000494921 0.000001131 0.000089934 8 6 0.000392380 -0.000003376 0.000030103 9 6 0.000391639 0.000006029 0.000029871 10 6 0.000495433 0.000001944 0.000090455 11 1 0.000049930 -0.000000139 0.000015234 12 1 0.000035480 -0.000000477 0.000004789 13 1 0.000035476 0.000000728 0.000004841 14 1 0.000050099 0.000000465 0.000015439 15 1 0.000025240 0.000000080 -0.000004958 16 1 0.000025427 0.000000079 -0.000004753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852195 RMS 0.000221666 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036667501 at pt 18 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57672 # 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 -2.055291 0.657416 -0.426635 2 1 0 -2.502229 1.253137 0.357063 3 1 0 -1.604630 1.254675 -1.208245 4 6 0 -2.050563 -0.670143 -0.427961 5 1 0 -1.595658 -1.262615 -1.210755 6 1 0 -2.493235 -1.270599 0.354545 7 6 0 1.371236 0.738293 -0.250721 8 6 0 0.771917 1.508026 0.661480 9 6 0 0.781198 -1.503088 0.661870 10 6 0 1.376022 -0.729910 -0.250360 11 1 0 1.915570 1.190585 -1.085431 12 1 0 0.791013 2.587266 0.626712 13 1 0 0.807335 -2.582197 0.627635 14 1 0 1.923764 -1.179053 -1.084542 15 1 0 0.224106 -1.116588 1.503900 16 1 0 0.217851 1.118320 1.504028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804405 0.000000 4 C 1.327567 2.125858 2.124293 0.000000 5 H 2.124294 3.099828 2.517307 1.082002 0.000000 6 H 2.125859 2.523754 3.099829 1.081121 1.804403 7 C 3.431993 3.954516 3.168482 3.704566 3.705099 8 C 3.146528 3.298131 3.034474 3.727961 4.097210 9 C 3.728041 4.297741 4.098141 3.146490 3.035457 10 C 3.705356 4.397985 3.706806 3.431705 3.168125 11 H 4.060298 4.647757 3.522924 4.429987 4.285163 12 H 3.596570 3.563433 3.298783 4.449449 4.888156 13 H 4.449855 5.073087 4.889746 3.596918 3.300811 14 H 4.431516 5.251970 4.288111 4.060217 3.522676 15 H 3.474148 3.789951 4.040159 3.017535 3.271424 16 H 3.017791 2.955086 3.270542 3.475180 4.040756 6 7 8 9 10 6 H 0.000000 7 C 4.397287 0.000000 8 C 4.298394 1.335584 0.000000 9 C 3.297031 2.490935 3.011129 0.000000 10 C 3.953405 1.468211 2.490935 1.335584 0.000000 11 H 5.250573 1.094353 2.111968 3.405251 2.162581 12 H 5.073804 2.127263 1.079969 4.090517 3.480682 13 H 3.562111 3.480683 4.090517 1.079969 2.127263 14 H 4.646421 2.162581 3.405251 2.111968 1.094353 15 H 2.954434 2.799140 2.810403 1.081087 2.133978 16 H 3.791864 2.133978 1.081086 2.810403 2.799141 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 4.289134 5.169489 0.000000 14 H 2.369652 4.289134 2.479269 0.000000 15 H 3.858592 3.848295 1.804442 3.097220 0.000000 16 H 3.097220 1.804439 3.848296 3.858594 2.234916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880939 2.3529855 1.7171586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216919943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 -0.000001 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.723672643024E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-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 -0.000727490 0.000056944 -0.000077215 2 1 -0.000077748 -0.000038795 -0.000112405 3 1 -0.000046417 -0.000039064 0.000099483 4 6 -0.000727031 -0.000061642 -0.000077571 5 1 -0.000046677 0.000038570 0.000099503 6 1 -0.000078013 0.000038479 -0.000112380 7 6 0.000446100 0.000003405 0.000084353 8 6 0.000312698 -0.000004710 -0.000002950 9 6 0.000311942 0.000006879 -0.000003273 10 6 0.000446778 -0.000000693 0.000085017 11 1 0.000046896 -0.000000650 0.000017704 12 1 0.000028142 -0.000000508 0.000001719 13 1 0.000028156 0.000000715 0.000001783 14 1 0.000047074 0.000000982 0.000018000 15 1 0.000017704 -0.000000624 -0.000011032 16 1 0.000017886 0.000000712 -0.000010736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727490 RMS 0.000191487 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064410568 at pt 18 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83788 # 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 -2.074781 0.657341 -0.428389 2 1 0 -2.542125 1.252995 0.343500 3 1 0 -1.603793 1.254625 -1.198082 4 6 0 -2.070051 -0.670193 -0.429722 5 1 0 -1.594821 -1.262561 -1.200605 6 1 0 -2.533129 -1.270713 0.340969 7 6 0 1.383507 0.738335 -0.248418 8 6 0 0.779995 1.507967 0.661063 9 6 0 0.789253 -1.502975 0.661444 10 6 0 1.388317 -0.729875 -0.248038 11 1 0 1.932096 1.190655 -1.080337 12 1 0 0.799722 2.587222 0.626824 13 1 0 0.816056 -2.582096 0.627766 14 1 0 1.940389 -1.179020 -1.079373 15 1 0 0.227578 -1.116461 1.500443 16 1 0 0.221424 1.118221 1.500638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804700 0.000000 4 C 1.327543 2.125883 2.124311 0.000000 5 H 2.124312 3.099946 2.517203 1.082129 0.000000 6 H 2.125885 2.523725 3.099947 1.081216 1.804699 7 C 3.463914 4.003227 3.176850 3.734151 3.712234 8 C 3.171785 3.346989 3.033653 3.749261 4.096509 9 C 3.749319 4.335267 4.097422 3.171717 3.034606 10 C 3.734961 4.441853 3.713966 3.463651 3.176515 11 H 4.094450 4.695727 3.538428 4.461304 4.297892 12 H 3.619487 3.609484 3.298937 4.467957 4.888165 13 H 4.468372 5.105497 4.889766 3.619843 3.300975 14 H 4.462912 5.294543 4.300924 4.094457 3.538274 15 H 3.488212 3.824145 4.032122 3.033775 3.261616 16 H 3.034158 2.999055 3.260845 3.489351 4.032813 6 7 8 9 10 6 H 0.000000 7 C 4.441136 0.000000 8 C 4.335933 1.335558 0.000000 9 C 3.345874 2.490875 3.010957 0.000000 10 C 4.002146 1.468218 2.490875 1.335559 0.000000 11 H 5.293078 1.094364 2.111989 3.405222 2.162604 12 H 5.106199 2.127260 1.079978 4.090358 3.480655 13 H 3.608187 3.480655 4.090357 1.079978 2.127260 14 H 4.694480 2.162604 3.405222 2.111990 1.094364 15 H 2.998279 2.799100 2.810222 1.081108 2.133998 16 H 3.826147 2.133998 1.081106 2.810222 2.799100 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 4.289150 5.169344 0.000000 14 H 2.369690 4.289150 2.479328 0.000000 15 H 3.858574 3.848094 1.804427 3.097271 0.000000 16 H 3.097270 1.804424 3.848095 3.858577 2.234690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933112 2.3153753 1.6961892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906606848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 -0.000001 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.722629635445E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624672 0.000085993 -0.000044843 2 1 -0.000048492 -0.000058419 -0.000149828 3 1 -0.000057682 -0.000058529 0.000141980 4 6 -0.000624024 -0.000090023 -0.000045211 5 1 -0.000058081 0.000057859 0.000142042 6 1 -0.000048893 0.000058398 -0.000149763 7 6 0.000403712 0.000006843 0.000080684 8 6 0.000248919 -0.000007947 -0.000031429 9 6 0.000248111 0.000009771 -0.000031883 10 6 0.000404582 -0.000004494 0.000081545 11 1 0.000043441 -0.000001339 0.000020829 12 1 0.000022257 -0.000000685 -0.000000699 13 1 0.000022286 0.000000863 -0.000000615 14 1 0.000043617 0.000001690 0.000021262 15 1 0.000012378 -0.000001378 -0.000017255 16 1 0.000012541 0.000001395 -0.000016816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624672 RMS 0.000169655 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106092629 at pt 27 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09900 # 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 -2.093491 0.657270 -0.429416 2 1 0 -2.584984 1.252855 0.327556 3 1 0 -1.598460 1.254562 -1.184102 4 6 0 -2.088761 -0.670243 -0.430754 5 1 0 -1.589487 -1.262470 -1.186637 6 1 0 -2.575987 -1.270844 0.325013 7 6 0 1.395998 0.738378 -0.246057 8 6 0 0.787088 1.507925 0.659863 9 6 0 0.796318 -1.502886 0.660229 10 6 0 1.400841 -0.729838 -0.245650 11 1 0 1.949884 1.190722 -1.074463 12 1 0 0.807413 2.587194 0.626123 13 1 0 0.823769 -2.582016 0.627092 14 1 0 1.958315 -1.178976 -1.073394 15 1 0 0.229041 -1.116374 1.495490 16 1 0 0.223023 1.118148 1.495779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805088 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124337 3.100106 2.517049 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081340 1.805087 7 C 3.495244 4.054865 3.180118 3.763225 3.714996 8 C 3.194977 3.397993 3.025762 3.768868 4.090569 9 C 3.768898 4.374698 4.091459 3.194874 3.026678 10 C 3.764066 4.488479 3.716765 3.495016 3.179813 11 H 4.129109 4.747057 3.550612 4.493128 4.307886 12 H 3.640607 3.657590 3.292575 4.485054 4.883763 13 H 4.485487 5.139607 4.885381 3.640981 3.294635 14 H 4.494846 5.340228 4.311034 4.129239 3.550591 15 H 3.499318 3.859540 4.017624 3.046580 3.243792 16 H 3.047133 3.044305 3.243173 3.500603 4.018444 6 7 8 9 10 6 H 0.000000 7 C 4.487734 0.000000 8 C 4.375381 1.335539 0.000000 9 C 3.396860 2.490829 3.010825 0.000000 10 C 4.053826 1.468224 2.490829 1.335540 0.000000 11 H 5.338666 1.094377 2.112013 3.405201 2.162621 12 H 5.140285 2.127264 1.079988 4.090237 3.480639 13 H 3.656333 3.480639 4.090237 1.079988 2.127264 14 H 4.745933 2.162622 3.405200 2.112014 1.094378 15 H 3.043363 2.799085 2.810095 1.081136 2.134031 16 H 3.861662 2.134031 1.081134 2.810094 2.799086 11 12 13 14 15 11 H 0.000000 12 H 2.479388 0.000000 13 H 4.289170 5.169236 0.000000 14 H 2.369713 4.289169 2.479389 0.000000 15 H 3.858581 3.847951 1.804418 3.097333 0.000000 16 H 3.097331 1.804414 3.847951 3.858583 2.234530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000164 2.2803072 1.6761825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776913778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.721693051418E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541453 0.000124598 -0.000018144 2 1 -0.000010502 -0.000084558 -0.000198903 3 1 -0.000081027 -0.000084502 0.000195039 4 6 -0.000540546 -0.000128091 -0.000018547 5 1 -0.000081611 0.000083547 0.000195156 6 1 -0.000011088 0.000084921 -0.000198784 7 6 0.000367447 0.000011220 0.000078883 8 6 0.000199104 -0.000012599 -0.000056074 9 6 0.000198199 0.000014215 -0.000056715 10 6 0.000368556 -0.000009244 0.000080018 11 1 0.000039685 -0.000002169 0.000024481 12 1 0.000017612 -0.000000966 -0.000002611 13 1 0.000017658 0.000001124 -0.000002498 14 1 0.000039841 0.000002559 0.000025125 15 1 0.000009001 -0.000002188 -0.000023538 16 1 0.000009126 0.000002133 -0.000022887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541453 RMS 0.000157503 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169565463 at pt 187 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36010 # 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 -2.111219 0.657204 -0.429718 2 1 0 -2.630349 1.252721 0.308840 3 1 0 -1.588666 1.254484 -1.165922 4 6 0 -2.106488 -0.670292 -0.431062 5 1 0 -1.579692 -1.262342 -1.168467 6 1 0 -2.621352 -1.270991 0.306286 7 6 0 1.408521 0.738420 -0.243675 8 6 0 0.793163 1.507895 0.657918 9 6 0 0.802358 -1.502815 0.658263 10 6 0 1.413412 -0.729801 -0.243230 11 1 0 1.968608 1.190786 -1.067909 12 1 0 0.814061 2.587179 0.624657 13 1 0 0.830453 -2.581956 0.625662 14 1 0 1.977232 -1.178922 -1.066695 15 1 0 0.228583 -1.116318 1.489126 16 1 0 0.222750 1.118094 1.489548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125997 2.124363 0.000000 5 H 2.124364 3.100299 2.516843 1.082498 0.000000 6 H 2.125999 2.523729 3.100300 1.081484 1.805554 7 C 3.525589 4.108801 3.178048 3.791421 3.713180 8 C 3.215908 3.450711 3.010601 3.786602 4.079256 9 C 3.786597 4.415717 4.080116 3.215760 3.011467 10 C 3.792306 4.537310 3.714999 3.525411 3.177788 11 H 4.163771 4.801008 3.559194 4.524997 4.314903 12 H 3.659750 3.707354 3.279534 4.500584 4.874849 13 H 4.501046 5.175159 4.876492 3.660157 3.281627 14 H 4.526868 5.388394 4.318210 4.164073 3.559358 15 H 3.507423 3.896012 3.996545 3.055915 3.217760 16 H 3.056700 3.090691 3.217351 3.508905 3.997538 6 7 8 9 10 6 H 0.000000 7 C 4.536526 0.000000 8 C 4.416420 1.335525 0.000000 9 C 3.449554 2.490795 3.010724 0.000000 10 C 4.107819 1.468229 2.490795 1.335525 0.000000 11 H 5.386696 1.094392 2.112038 3.405186 2.162635 12 H 5.175798 2.127274 1.079999 4.090149 3.480633 13 H 3.706155 3.480633 4.090148 1.079999 2.127274 14 H 4.800055 2.162636 3.405186 2.112040 1.094393 15 H 3.089525 2.799091 2.810009 1.081171 2.134075 16 H 3.898301 2.134073 1.081169 2.810008 2.799091 11 12 13 14 15 11 H 0.000000 12 H 2.479450 0.000000 13 H 4.289191 5.169161 0.000000 14 H 2.369724 4.289191 2.479451 0.000000 15 H 3.858607 3.847854 1.804414 3.097405 0.000000 16 H 3.097401 1.804410 3.847852 3.858610 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082328 2.2480107 1.6573114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852672039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720830411124E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475587 0.000170438 0.000003421 2 1 0.000036656 -0.000115634 -0.000255224 3 1 -0.000116575 -0.000115406 0.000254310 4 6 -0.000474374 -0.000173509 0.000002966 5 1 -0.000117379 0.000114065 0.000254491 6 1 0.000035852 0.000116459 -0.000255043 7 6 0.000336949 0.000015925 0.000078421 8 6 0.000161395 -0.000017827 -0.000076865 9 6 0.000160358 0.000019378 -0.000077765 10 6 0.000338339 -0.000014362 0.000079941 11 1 0.000035868 -0.000003032 0.000028218 12 1 0.000014023 -0.000001279 -0.000004121 13 1 0.000014078 0.000001436 -0.000003970 14 1 0.000035971 0.000003491 0.000029157 15 1 0.000007188 -0.000002997 -0.000029444 16 1 0.000007237 0.000002853 -0.000028491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475587 RMS 0.000155803 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248274571 at pt 182 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62121 # 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 -2.127873 0.657142 -0.429369 2 1 0 -2.677412 1.252595 0.287129 3 1 0 -1.575028 1.254389 -1.143467 4 6 0 -2.123142 -0.670337 -0.430718 5 1 0 -1.566056 -1.262178 -1.146020 6 1 0 -2.668416 -1.271149 0.284566 7 6 0 1.420903 0.738461 -0.241305 8 6 0 0.798292 1.507875 0.655330 9 6 0 0.807442 -1.502761 0.655646 10 6 0 1.425859 -0.729764 -0.240810 11 1 0 1.987871 1.190848 -1.060831 12 1 0 0.819732 2.587174 0.622528 13 1 0 0.836175 -2.581913 0.623580 14 1 0 1.996753 -1.178862 -1.059421 15 1 0 0.226484 -1.116291 1.481568 16 1 0 0.220895 1.118056 1.482170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806061 0.000000 4 C 1.327488 2.126073 2.124385 0.000000 5 H 2.124386 3.100502 2.516584 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806060 7 C 3.554687 4.164104 3.171070 3.818488 3.707155 8 C 3.234619 3.504462 2.988741 3.802484 4.063028 9 C 3.802435 4.457802 4.063847 3.234415 2.989545 10 C 3.819434 4.587516 3.709040 3.554576 3.170872 11 H 4.197969 4.856508 3.564424 4.556477 4.319143 12 H 3.676940 3.758139 3.260357 4.514556 4.861816 13 H 4.515059 5.211712 4.863494 3.677394 3.262499 14 H 4.558554 5.438106 4.322661 4.198500 3.564835 15 H 3.512797 3.933308 3.969431 3.062100 3.184134 16 H 3.063191 3.137898 3.184007 3.514542 3.970654 6 7 8 9 10 6 H 0.000000 7 C 4.586677 0.000000 8 C 4.458531 1.335513 0.000000 9 C 3.503275 2.490770 3.010649 0.000000 10 C 4.163196 1.468234 2.490770 1.335514 0.000000 11 H 5.436223 1.094407 2.112063 3.405177 2.162647 12 H 5.212297 2.127288 1.080010 4.090087 3.480635 13 H 3.757019 3.480635 4.090086 1.080010 2.127287 14 H 4.855781 2.162648 3.405177 2.112066 1.094409 15 H 3.136438 2.799114 2.809960 1.081212 2.134125 16 H 3.935819 2.134123 1.081208 2.809958 2.799114 11 12 13 14 15 11 H 0.000000 12 H 2.479511 0.000000 13 H 4.289215 5.169112 0.000000 14 H 2.369727 4.289214 2.479512 0.000000 15 H 3.858648 3.847797 1.804415 3.097481 0.000000 16 H 3.097476 1.804410 3.847794 3.858651 2.234354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178586 2.2184770 1.6396361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139895336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720015654055E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424796 0.000217917 0.000020123 2 1 0.000090261 -0.000147872 -0.000310302 3 1 -0.000161247 -0.000147434 0.000311305 4 6 -0.000423268 -0.000220665 0.000019603 5 1 -0.000162278 0.000145646 0.000311548 6 1 0.000089230 0.000149203 -0.000310057 7 6 0.000311696 0.000020153 0.000078443 8 6 0.000133997 -0.000022591 -0.000093185 9 6 0.000132791 0.000024203 -0.000094417 10 6 0.000313408 -0.000019036 0.000080453 11 1 0.000032303 -0.000003779 0.000031397 12 1 0.000011352 -0.000001552 -0.000005274 13 1 0.000011420 0.000001716 -0.000005074 14 1 0.000032334 0.000004332 0.000032714 15 1 0.000006423 -0.000003688 -0.000034306 16 1 0.000006374 0.000003446 -0.000032971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424796 RMS 0.000162559 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333102960 at pt 86 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88236 # 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 -2.143530 0.657084 -0.428500 2 1 0 -2.725191 1.252477 0.262433 3 1 0 -1.558681 1.254276 -1.117020 4 6 0 -2.138799 -0.670380 -0.429853 5 1 0 -1.549712 -1.261986 -1.119582 6 1 0 -2.716197 -1.271313 0.259860 7 6 0 1.433034 0.738503 -0.238968 8 6 0 0.802651 1.507864 0.652251 9 6 0 0.811745 -1.502721 0.652528 10 6 0 1.438075 -0.729728 -0.238406 11 1 0 2.007296 1.190907 -1.053408 12 1 0 0.824597 2.587178 0.619880 13 1 0 0.841111 -2.581884 0.620993 14 1 0 2.016516 -1.178798 -1.051737 15 1 0 0.223176 -1.116289 1.473118 16 1 0 0.217903 1.118037 1.473960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124393 3.100684 2.516280 1.082935 0.000000 6 H 2.126147 2.523807 3.100684 1.081763 1.806553 7 C 3.582508 4.219764 3.160278 3.844396 3.697866 8 C 3.251435 3.558490 2.961505 3.816782 4.042904 9 C 3.816677 4.500356 4.043668 3.251162 2.962229 10 C 3.845423 4.638185 3.699835 3.582486 3.160164 11 H 4.231411 4.912399 3.567107 4.587300 4.321270 12 H 3.692444 3.809224 3.236273 4.527179 4.845528 13 H 4.527740 5.248752 4.847249 3.692965 3.238482 14 H 4.589648 5.488345 4.325060 4.232243 3.567843 15 H 3.516006 3.971106 3.937437 3.065789 3.144272 16 H 3.067278 3.185542 3.144517 3.518094 3.938963 6 7 8 9 10 6 H 0.000000 7 C 4.637274 0.000000 8 C 4.501120 1.335503 0.000000 9 C 3.557262 2.490753 3.010598 0.000000 10 C 4.218953 1.468240 2.490753 1.335504 0.000000 11 H 5.486218 1.094422 2.112085 3.405172 2.162656 12 H 5.249266 2.127303 1.080023 4.090050 3.480643 13 H 3.808209 3.480643 4.090048 1.080023 2.127303 14 H 4.911967 2.162658 3.405172 2.112089 1.094425 15 H 3.183699 2.799151 2.809945 1.081255 2.134180 16 H 3.973912 2.134176 1.081249 2.809941 2.799152 11 12 13 14 15 11 H 0.000000 12 H 2.479565 0.000000 13 H 4.289238 5.169089 0.000000 14 H 2.369724 4.289237 2.479568 0.000000 15 H 3.858702 3.847778 1.804419 3.097559 0.000000 16 H 3.097551 1.804412 3.847773 3.858705 2.234332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286751 2.1913931 1.6230616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619413182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719231114059E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386810 0.000259993 0.000031993 2 1 0.000144909 -0.000176531 -0.000354501 3 1 -0.000209219 -0.000175771 0.000356369 4 6 -0.000385019 -0.000262500 0.000031404 5 1 -0.000210447 0.000173530 0.000356655 6 1 0.000143679 0.000178359 -0.000354205 7 6 0.000290854 0.000023216 0.000078121 8 6 0.000115349 -0.000026042 -0.000104212 9 6 0.000113940 0.000027833 -0.000105861 10 6 0.000292946 -0.000022589 0.000080752 11 1 0.000029204 -0.000004283 0.000033450 12 1 0.000009480 -0.000001727 -0.000006084 13 1 0.000009561 0.000001908 -0.000005823 14 1 0.000029146 0.000004960 0.000035238 15 1 0.000006296 -0.000004169 -0.000037550 16 1 0.000006129 0.000003812 -0.000035746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386810 RMS 0.000172991 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420119229 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143140 0.657086 -0.428436 2 1 0 -2.725764 1.252468 0.260485 3 1 0 -1.557330 1.254258 -1.114958 4 6 0 -2.138409 -0.670380 -0.429789 5 1 0 -1.548361 -1.261963 -1.117520 6 1 0 -2.716770 -1.271304 0.257912 7 6 0 1.432669 0.738502 -0.239092 8 6 0 0.802600 1.507861 0.652303 9 6 0 0.811696 -1.502719 0.652581 10 6 0 1.437708 -0.729730 -0.238532 11 1 0 2.006629 1.190908 -1.053698 12 1 0 0.824520 2.587177 0.619922 13 1 0 0.841032 -2.581883 0.621034 14 1 0 2.015838 -1.178802 -1.052031 15 1 0 0.223463 -1.116286 1.473361 16 1 0 0.218181 1.118036 1.474199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080991 0.000000 3 H 1.082174 1.804739 0.000000 4 C 1.327475 2.125749 2.123991 0.000000 5 H 2.123993 3.099602 2.516238 1.082174 0.000000 6 H 2.125750 2.523789 3.099602 1.080992 1.804738 7 C 3.581744 4.219752 3.158044 3.843685 3.695949 8 C 3.251030 3.559227 2.959189 3.816437 4.041190 9 C 3.816334 4.500935 4.041955 3.250759 2.959913 10 C 3.844709 4.638170 3.697916 3.581720 3.157927 11 H 4.230425 4.911864 3.565048 4.586392 4.319560 12 H 3.692060 3.809876 3.234145 4.526866 4.844084 13 H 4.527426 5.249217 4.845801 3.692579 3.236349 14 H 4.588731 5.487856 4.323341 4.231247 3.565771 15 H 3.516033 3.972405 3.935746 3.065821 3.142172 16 H 3.067300 3.187159 3.142409 3.518113 3.937267 6 7 8 9 10 6 H 0.000000 7 C 4.637260 0.000000 8 C 4.501696 1.335472 0.000000 9 C 3.558003 2.490735 3.010594 0.000000 10 C 4.218938 1.468241 2.490735 1.335472 0.000000 11 H 5.485736 1.094387 2.112009 3.405125 2.162641 12 H 5.249729 2.127286 1.080024 4.090046 3.480634 13 H 3.808861 3.480634 4.090045 1.080024 2.127286 14 H 4.911424 2.162640 3.405123 2.112009 1.094387 15 H 3.185328 2.799092 2.809926 1.081216 2.134102 16 H 3.975202 2.134102 1.081213 2.809924 2.799094 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 4.289207 5.169086 0.000000 14 H 2.369729 4.289203 2.479507 0.000000 15 H 3.858607 3.847761 1.804391 3.097438 0.000000 16 H 3.097437 1.804387 3.847757 3.858610 2.234328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288811 2.1921697 1.6234570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732467569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719216269267E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389085 -0.000000938 0.000027778 2 1 -0.000103244 -0.000000657 -0.000059037 3 1 0.000037609 -0.000000684 0.000063642 4 6 -0.000389114 -0.000001577 0.000027657 5 1 0.000037597 0.000000856 0.000063624 6 1 -0.000103254 0.000000061 -0.000059057 7 6 0.000305280 0.000001099 0.000058570 8 6 0.000104727 -0.000000182 -0.000083151 9 6 0.000103123 0.000000879 -0.000084297 10 6 0.000307730 0.000000854 0.000060510 11 1 0.000041337 0.000000111 0.000016054 12 1 0.000009813 0.000000020 -0.000006108 13 1 0.000009985 0.000000046 -0.000005960 14 1 0.000042150 0.000000154 0.000016696 15 1 -0.000007707 -0.000000042 -0.000018754 16 1 -0.000006947 0.000000001 -0.000018167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389114 RMS 0.000109853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625809 Magnitude of analytic gradient = 0.0007610839 Magnitude of difference = 0.0000048455 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692937567 at pt 142 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14356 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158444 0.657028 -0.427270 2 1 0 -2.772703 1.252370 0.235022 3 1 0 -1.541126 1.254149 -1.087184 4 6 0 -2.153716 -0.670421 -0.428628 5 1 0 -1.532164 -1.261779 -1.089756 6 1 0 -2.763715 -1.271479 0.232438 7 6 0 1.444895 0.738544 -0.236678 8 6 0 0.806517 1.507862 0.648855 9 6 0 0.815539 -1.502694 0.649080 10 6 0 1.450047 -0.729693 -0.236029 11 1 0 2.026591 1.190965 -1.045836 12 1 0 0.828919 2.587193 0.616874 13 1 0 0.845526 -2.581869 0.618067 14 1 0 2.036250 -1.178731 -1.043822 15 1 0 0.219192 -1.116313 1.464118 16 1 0 0.214328 1.118039 1.465274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126195 2.124366 0.000000 5 H 2.124367 3.100794 2.515945 1.083107 0.000000 6 H 2.126196 2.523867 3.100794 1.081840 1.806934 7 C 3.609296 4.274886 3.147305 3.869370 3.686721 8 C 3.266949 3.612112 2.930807 3.829996 4.020337 9 C 3.829818 4.542830 4.021028 3.266590 2.931433 10 C 3.870500 4.688505 3.688795 3.609392 3.147307 11 H 4.264062 4.967655 3.568516 4.617431 4.322339 12 H 3.706765 3.859954 3.209039 4.538858 4.827202 13 H 4.539496 5.285802 4.828977 3.707379 3.211340 14 H 4.620130 5.538206 4.326477 4.265285 3.569675 15 H 3.517846 4.009086 3.902172 3.067898 3.100110 16 H 3.069902 3.233253 3.100836 3.520382 3.904093 6 7 8 9 10 6 H 0.000000 7 C 4.687500 0.000000 8 C 4.543643 1.335494 0.000000 9 C 3.610832 2.490743 3.010569 0.000000 10 C 4.274199 1.468246 2.490743 1.335495 0.000000 11 H 5.535760 1.094437 2.112103 3.405170 2.162665 12 H 5.286223 2.127318 1.080037 4.090035 3.480657 13 H 3.859074 3.480657 4.090033 1.080037 2.127318 14 H 4.967605 2.162667 3.405170 2.112109 1.094440 15 H 3.230920 2.799204 2.809964 1.081298 2.134239 16 H 4.012283 2.134233 1.081291 2.809958 2.799204 11 12 13 14 15 11 H 0.000000 12 H 2.479612 0.000000 13 H 4.289261 5.169089 0.000000 14 H 2.369717 4.289259 2.479615 0.000000 15 H 3.858767 3.847797 1.804426 3.097637 0.000000 16 H 3.097626 1.804417 3.847790 3.858771 2.234357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403730 2.1661544 1.6073350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247478022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718467921064E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359329 0.000284174 0.000038858 2 1 0.000187113 -0.000193054 -0.000372840 3 1 -0.000246490 -0.000191799 0.000374656 4 6 -0.000357451 -0.000286506 0.000038208 5 1 -0.000247815 0.000189208 0.000374925 6 1 0.000185781 0.000195258 -0.000372538 7 6 0.000273009 0.000025095 0.000077147 8 6 0.000104352 -0.000028123 -0.000109553 9 6 0.000102708 0.000030218 -0.000111704 10 6 0.000275548 -0.000025025 0.000080557 11 1 0.000026448 -0.000004538 0.000034273 12 1 0.000008305 -0.000001815 -0.000006545 13 1 0.000008402 0.000002025 -0.000006206 14 1 0.000026277 0.000005370 0.000036638 15 1 0.000006728 -0.000004446 -0.000039124 16 1 0.000006413 0.000003957 -0.000036752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374925 RMS 0.000179122 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462174092 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157990 0.657030 -0.427198 2 1 0 -2.773196 1.252359 0.232847 3 1 0 -1.539733 1.254128 -1.084888 4 6 0 -2.153262 -0.670421 -0.428556 5 1 0 -1.530771 -1.261754 -1.087460 6 1 0 -2.764207 -1.271468 0.230264 7 6 0 1.444456 0.738543 -0.236836 8 6 0 0.806471 1.507859 0.648930 9 6 0 0.815496 -1.502691 0.649157 10 6 0 1.449604 -0.729695 -0.236188 11 1 0 2.025779 1.190965 -1.046211 12 1 0 0.828846 2.587192 0.616936 13 1 0 0.845450 -2.581868 0.618127 14 1 0 2.035420 -1.178737 -1.044205 15 1 0 0.219565 -1.116309 1.464442 16 1 0 0.214684 1.118038 1.465591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125760 2.123929 0.000000 5 H 2.123931 3.099612 2.515899 1.082277 0.000000 6 H 2.125761 2.523844 3.099611 1.080997 1.804953 7 C 3.608393 4.274716 3.144902 3.868528 3.684661 8 C 3.266495 3.612814 2.928341 3.829609 4.018521 9 C 3.829433 4.543383 4.019213 3.266139 2.928969 10 C 3.869654 4.688344 3.686731 3.608484 3.144898 11 H 4.262884 4.966882 3.566282 4.616344 4.320484 12 H 3.706336 3.860571 3.206779 4.538508 4.825675 13 H 4.539142 5.286240 4.827445 3.706946 3.209074 14 H 4.619029 5.537498 4.324605 4.264090 3.567420 15 H 3.517926 4.010490 3.900408 3.067990 3.097908 16 H 3.069977 3.234985 3.098620 3.520447 3.902319 6 7 8 9 10 6 H 0.000000 7 C 4.687342 0.000000 8 C 4.544192 1.335460 0.000000 9 C 3.611539 2.490724 3.010564 0.000000 10 C 4.274026 1.468248 2.490724 1.335459 0.000000 11 H 5.535063 1.094399 2.112021 3.405120 2.162649 12 H 5.286662 2.127299 1.080038 4.090032 3.480647 13 H 3.859690 3.480647 4.090029 1.080038 2.127299 14 H 4.966819 2.162648 3.405117 2.112022 1.094399 15 H 3.232671 2.799140 2.809943 1.081256 2.134153 16 H 4.013672 2.134154 1.081253 2.809939 2.799142 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 4.289227 5.169086 0.000000 14 H 2.369722 4.289222 2.479547 0.000000 15 H 3.858666 3.847780 1.804396 3.097505 0.000000 16 H 3.097504 1.804390 3.847773 3.858669 2.234352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405551 2.1670356 1.6077944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373363313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718450429290E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361867 -0.000000657 0.000033376 2 1 -0.000098767 -0.000000778 -0.000063302 3 1 0.000037675 -0.000000846 0.000068713 4 6 -0.000361950 -0.000001690 0.000033203 5 1 0.000037650 0.000001006 0.000068685 6 1 -0.000098787 0.000000223 -0.000063330 7 6 0.000289203 0.000001092 0.000055852 8 6 0.000092382 0.000000019 -0.000086167 9 6 0.000090418 0.000000601 -0.000087618 10 6 0.000292275 0.000000761 0.000058321 11 1 0.000039535 0.000000097 0.000015747 12 1 0.000008623 0.000000038 -0.000006493 13 1 0.000008843 0.000000022 -0.000006303 14 1 0.000040552 0.000000159 0.000016563 15 1 -0.000008363 -0.000000099 -0.000018997 16 1 -0.000007421 0.000000052 -0.000018250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361950 RMS 0.000103699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206558 Magnitude of analytic gradient = 0.0007184473 Magnitude of difference = 0.0000063862 Angle between gradients (degrees)= 0.4771 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765709795 at pt 73 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40479 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172926 0.656974 -0.425864 2 1 0 -2.819321 1.252270 0.205247 3 1 0 -1.523621 1.254009 -1.054690 4 6 0 -2.168204 -0.670461 -0.427232 5 1 0 -1.514673 -1.261565 -1.057282 6 1 0 -2.810343 -1.271642 0.202644 7 6 0 1.456519 0.738585 -0.234426 8 6 0 0.810168 1.507869 0.645319 9 6 0 0.819099 -1.502676 0.645478 10 6 0 1.461814 -0.729660 -0.233661 11 1 0 2.045559 1.191021 -1.038263 12 1 0 0.832961 2.587218 0.613670 13 1 0 0.849691 -2.581865 0.614968 14 1 0 2.055784 -1.178665 -1.035800 15 1 0 0.215020 -1.116359 1.454886 16 1 0 0.210679 1.118062 1.456453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081898 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126236 2.124329 0.000000 5 H 2.124330 3.100879 2.515591 1.083268 0.000000 6 H 2.126237 2.523929 3.100880 1.081899 1.807285 7 C 3.635406 4.328971 3.133645 3.893739 3.675007 8 C 3.281814 3.664994 2.898456 3.842680 3.996687 9 C 3.842405 4.584935 3.997277 3.281351 2.898968 10 C 3.895001 4.738017 3.677208 3.635658 3.133808 11 H 4.296027 5.021665 3.569774 4.646963 4.323285 12 H 3.720460 3.909994 3.180307 4.550048 4.807972 13 H 4.550783 5.322604 4.809813 3.721201 3.182740 14 H 4.650116 5.587153 4.327863 4.297755 3.571484 15 H 3.519122 4.047125 3.865164 3.069357 3.053508 16 H 3.072018 3.280919 3.054852 3.522240 3.867601 6 7 8 9 10 6 H 0.000000 7 C 4.736893 0.000000 8 C 4.585820 1.335484 0.000000 9 C 3.663650 2.490740 3.010558 0.000000 10 C 4.328445 1.468254 2.490739 1.335486 0.000000 11 H 5.584294 1.094450 2.112116 3.405171 2.162673 12 H 5.322913 2.127330 1.080053 4.090041 3.480675 13 H 3.909290 3.480675 4.090037 1.080053 2.127329 14 H 5.022109 2.162676 3.405170 2.112123 1.094455 15 H 3.277964 2.799270 2.810013 1.081339 2.134297 16 H 4.050839 2.134290 1.081330 2.810005 2.799268 11 12 13 14 15 11 H 0.000000 12 H 2.479646 0.000000 13 H 4.289282 5.169110 0.000000 14 H 2.369709 4.289279 2.479650 0.000000 15 H 3.858843 3.847853 1.804433 3.097710 0.000000 16 H 3.097696 1.804421 3.847843 3.858846 2.234426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526199 2.1420947 1.5921612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968791075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717728265124E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340371 0.000302071 0.000040698 2 1 0.000227363 -0.000205475 -0.000379894 3 1 -0.000283136 -0.000203572 0.000380739 4 6 -0.000338544 -0.000304280 0.000039947 5 1 -0.000284493 0.000200605 0.000380922 6 1 0.000225985 0.000208064 -0.000379635 7 6 0.000257340 0.000025174 0.000074711 8 6 0.000099687 -0.000028148 -0.000108371 9 6 0.000097779 0.000030647 -0.000111099 10 6 0.000260425 -0.000025716 0.000079068 11 1 0.000024216 -0.000004443 0.000033392 12 1 0.000007735 -0.000001762 -0.000006631 13 1 0.000007856 0.000002009 -0.000006196 14 1 0.000023931 0.000005458 0.000036433 15 1 0.000007350 -0.000004440 -0.000038553 16 1 0.000006877 0.000003806 -0.000035532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380922 RMS 0.000184072 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511693087 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172419 0.656977 -0.425788 2 1 0 -2.819735 1.252258 0.202850 3 1 0 -1.522208 1.253988 -1.052176 4 6 0 -2.167696 -0.670461 -0.427157 5 1 0 -1.513260 -1.261541 -1.054769 6 1 0 -2.810757 -1.271628 0.200248 7 6 0 1.456021 0.738584 -0.234610 8 6 0 0.810125 1.507867 0.645417 9 6 0 0.819060 -1.502674 0.645578 10 6 0 1.461310 -0.729662 -0.233849 11 1 0 2.044633 1.191020 -1.038710 12 1 0 0.832889 2.587217 0.613751 13 1 0 0.849614 -2.581864 0.615047 14 1 0 2.054832 -1.178670 -1.036260 15 1 0 0.215461 -1.116356 1.455288 16 1 0 0.211095 1.118063 1.456843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123866 0.000000 5 H 2.123868 3.099624 2.515546 1.082386 0.000000 6 H 2.125774 2.523904 3.099623 1.081002 1.805178 7 C 3.634389 4.328663 3.131119 3.892790 3.672845 8 C 3.281320 3.665662 2.895868 3.842257 3.994792 9 C 3.841987 4.585465 3.995384 3.280862 2.896384 10 C 3.894046 4.737727 3.675038 3.634634 3.131273 11 H 4.294694 5.020687 3.567422 4.645732 4.321332 12 H 3.719993 3.910577 3.177939 4.549666 4.806382 13 H 4.550396 5.323018 4.808215 3.720727 3.180363 14 H 4.648862 5.586252 4.325886 4.296397 3.569102 15 H 3.519250 4.048623 3.863340 3.069504 3.051219 16 H 3.072139 3.282748 3.052538 3.522345 3.865760 6 7 8 9 10 6 H 0.000000 7 C 4.736608 0.000000 8 C 4.586344 1.335449 0.000000 9 C 3.664325 2.490721 3.010554 0.000000 10 C 4.328132 1.468256 2.490720 1.335449 0.000000 11 H 5.583410 1.094413 2.112034 3.405120 2.162657 12 H 5.323329 2.127311 1.080054 4.090038 3.480664 13 H 3.909871 3.480664 4.090035 1.080054 2.127310 14 H 5.021110 2.162656 3.405116 2.112034 1.094413 15 H 3.279822 2.799205 2.809994 1.081298 2.134211 16 H 4.052313 2.134211 1.081294 2.809988 2.799207 11 12 13 14 15 11 H 0.000000 12 H 2.479580 0.000000 13 H 4.289247 5.169108 0.000000 14 H 2.369714 4.289240 2.479580 0.000000 15 H 3.858741 3.847838 1.804403 3.097576 0.000000 16 H 3.097575 1.804396 3.847829 3.858744 2.234424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527739 2.1430555 1.5926709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104386661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717708705228E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343101 -0.000000369 0.000033833 2 1 -0.000092331 -0.000000931 -0.000065742 3 1 0.000034353 -0.000001013 0.000071083 4 6 -0.000343299 -0.000001868 0.000033514 5 1 0.000034307 0.000001142 0.000071028 6 1 -0.000092368 0.000000425 -0.000065795 7 6 0.000274112 0.000001083 0.000053277 8 6 0.000087605 0.000000206 -0.000084131 9 6 0.000085214 0.000000395 -0.000085929 10 6 0.000277943 0.000000672 0.000056409 11 1 0.000037305 0.000000084 0.000015062 12 1 0.000008040 0.000000055 -0.000006485 13 1 0.000008318 0.000000002 -0.000006242 14 1 0.000038566 0.000000160 0.000016095 15 1 -0.000007913 -0.000000148 -0.000018458 16 1 -0.000006751 0.000000106 -0.000017519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343299 RMS 0.000098758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871157 Magnitude of analytic gradient = 0.0006842187 Magnitude of difference = 0.0000079440 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822039581 at pt 75 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66600 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187389 0.656920 -0.424478 2 1 0 -2.864449 1.252175 0.173682 3 1 0 -1.507591 1.253865 -1.020507 4 6 0 -2.182680 -0.670502 -0.425865 5 1 0 -1.498672 -1.261362 -1.023139 6 1 0 -2.855496 -1.271796 0.171042 7 6 0 1.468011 0.738626 -0.232191 8 6 0 0.813921 1.507885 0.641821 9 6 0 0.822737 -1.502666 0.641894 10 6 0 1.473494 -0.729627 -0.231274 11 1 0 2.064100 1.191074 -1.030825 12 1 0 0.837023 2.587251 0.610427 13 1 0 0.853916 -2.581868 0.611868 14 1 0 2.075060 -1.178599 -1.027768 15 1 0 0.211145 -1.116425 1.445729 16 1 0 0.207478 1.118110 1.447834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083383 1.807527 0.000000 4 C 1.327431 2.126252 2.124272 0.000000 5 H 2.124272 3.100902 2.515244 1.083383 0.000000 6 H 2.126254 2.523988 3.100903 1.081913 1.807526 7 C 3.661366 4.381629 3.121077 3.917997 3.664254 8 C 3.296816 3.716846 2.866580 3.855508 3.973525 9 C 3.855103 4.626414 3.973973 3.296231 2.866967 10 C 3.919427 4.786363 3.666605 3.661826 3.121468 11 H 4.327603 5.073970 3.572258 4.676172 4.325257 12 H 3.734204 3.959049 3.151996 4.561301 4.789137 13 H 4.562160 5.358930 4.791055 3.735121 3.154624 14 H 4.679911 5.634793 4.330395 4.329989 3.574693 15 H 3.520709 4.085051 3.828139 3.071174 3.006624 16 H 3.074677 3.328389 3.008754 3.524591 3.831259 6 7 8 9 10 6 H 0.000000 7 C 4.785093 0.000000 8 C 4.627406 1.335473 0.000000 9 C 3.715427 2.490742 3.010563 0.000000 10 C 4.381320 1.468264 2.490741 1.335476 0.000000 11 H 5.631399 1.094463 2.112123 3.405174 2.162682 12 H 5.359105 2.127338 1.080070 4.090063 3.480695 13 H 3.958580 3.480694 4.090058 1.080070 2.127337 14 H 5.075059 2.162685 3.405172 2.112133 1.094469 15 H 3.324644 2.799347 2.810090 1.081378 2.134356 16 H 4.089458 2.134346 1.081366 2.810080 2.799345 11 12 13 14 15 11 H 0.000000 12 H 2.479665 0.000000 13 H 4.289299 5.169147 0.000000 14 H 2.369701 4.289295 2.479670 0.000000 15 H 3.858927 3.847944 1.804440 3.097779 0.000000 16 H 3.097760 1.804426 3.847929 3.858930 2.234539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650457 2.1184204 1.5771683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717545202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717018331191E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327273 0.000304523 0.000037630 2 1 0.000253484 -0.000207402 -0.000366460 3 1 -0.000306523 -0.000204864 0.000365898 4 6 -0.000325784 -0.000306647 0.000036731 5 1 -0.000307766 0.000201549 0.000365883 6 1 0.000252195 0.000210333 -0.000366346 7 6 0.000242251 0.000023890 0.000070856 8 6 0.000100186 -0.000026661 -0.000101125 9 6 0.000097982 0.000029688 -0.000104506 10 6 0.000246003 -0.000025136 0.000076376 11 1 0.000022196 -0.000004083 0.000031092 12 1 0.000007646 -0.000001627 -0.000006353 13 1 0.000007799 0.000001921 -0.000005797 14 1 0.000021780 0.000005317 0.000034939 15 1 0.000008238 -0.000004233 -0.000036299 16 1 0.000007585 0.000003434 -0.000032518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366460 RMS 0.000182858 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552981549 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186845 0.656922 -0.424393 2 1 0 -2.864810 1.252163 0.171115 3 1 0 -1.506163 1.253846 -1.017815 4 6 0 -2.182136 -0.670501 -0.425780 5 1 0 -1.497244 -1.261341 -1.020448 6 1 0 -2.855857 -1.271781 0.168474 7 6 0 1.467477 0.738625 -0.232396 8 6 0 0.813875 1.507883 0.641930 9 6 0 0.822697 -1.502665 0.642006 10 6 0 1.472951 -0.729629 -0.231485 11 1 0 2.063110 1.191074 -1.031324 12 1 0 0.836948 2.587251 0.610517 13 1 0 0.853833 -2.581869 0.611953 14 1 0 2.074033 -1.178605 -1.028287 15 1 0 0.211624 -1.116424 1.446183 16 1 0 0.207923 1.118112 1.448268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082495 1.805402 0.000000 4 C 1.327432 2.125785 2.123807 0.000000 5 H 2.123809 3.099638 2.515204 1.082496 0.000000 6 H 2.125785 2.523961 3.099637 1.081007 1.805401 7 C 3.660275 4.381239 3.118473 3.916977 3.662030 8 C 3.296286 3.717497 2.863890 3.855054 3.971571 9 C 3.854655 4.626934 3.972021 3.295707 2.864283 10 C 3.918398 4.785995 3.664370 3.660724 3.118852 11 H 4.326176 5.072867 3.569851 4.674853 4.323260 12 H 3.733702 3.959615 3.149540 4.560891 4.787501 13 H 4.561743 5.359332 4.789408 3.734612 3.152157 14 H 4.678561 5.633770 4.328364 4.328528 3.572244 15 H 3.520861 4.086618 3.826259 3.071348 3.004247 16 H 3.074812 3.330282 3.006340 3.524709 3.829354 6 7 8 9 10 6 H 0.000000 7 C 4.784731 0.000000 8 C 4.627918 1.335440 0.000000 9 C 3.716086 2.490723 3.010561 0.000000 10 C 4.380921 1.468265 2.490722 1.335440 0.000000 11 H 5.630400 1.094428 2.112045 3.405126 2.162668 12 H 5.359509 2.127319 1.080071 4.090062 3.480684 13 H 3.959142 3.480685 4.090057 1.080071 2.127318 14 H 5.073927 2.162666 3.405120 2.112046 1.094428 15 H 3.326577 2.799286 2.810074 1.081338 2.134273 16 H 4.090991 2.134273 1.081333 2.810067 2.799288 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 4.289266 5.169148 0.000000 14 H 2.369706 4.289257 2.479601 0.000000 15 H 3.858832 3.847931 1.804411 3.097650 0.000000 16 H 3.097647 1.804403 3.847919 3.858834 2.234540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651764 2.1194288 1.5777095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857844967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716998612617E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330077 -0.000000087 0.000029653 2 1 -0.000084053 -0.000001089 -0.000065606 3 1 0.000028245 -0.000001158 0.000070124 4 6 -0.000330482 -0.000002086 0.000029035 5 1 0.000028161 0.000001240 0.000070015 6 1 -0.000084125 0.000000640 -0.000065705 7 6 0.000258674 0.000001057 0.000050432 8 6 0.000088919 0.000000365 -0.000077175 9 6 0.000086029 0.000000272 -0.000079352 10 6 0.000263431 0.000000591 0.000054390 11 1 0.000034550 0.000000072 0.000013940 12 1 0.000007937 0.000000067 -0.000006097 13 1 0.000008289 -0.000000009 -0.000005782 14 1 0.000036109 0.000000153 0.000015241 15 1 -0.000006517 -0.000000180 -0.000017141 16 1 -0.000005090 0.000000152 -0.000015971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330482 RMS 0.000094339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569240 Magnitude of analytic gradient = 0.0006535973 Magnitude of difference = 0.0000090718 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855963264 at pt 79 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92714 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202205 0.656864 -0.423280 2 1 0 -2.907737 1.252080 0.141006 3 1 0 -1.494119 1.253724 -0.985638 4 6 0 -2.197522 -0.670544 -0.424706 5 1 0 -1.485256 -1.261184 -0.988351 6 1 0 -2.898835 -1.271938 0.138291 7 6 0 1.479452 0.738668 -0.229974 8 6 0 0.818071 1.507908 0.638532 9 6 0 0.826739 -1.502659 0.638495 10 6 0 1.485181 -0.729595 -0.228853 11 1 0 2.082089 1.191126 -1.023689 12 1 0 0.841378 2.587293 0.607297 13 1 0 0.858489 -2.581875 0.608934 14 1 0 2.094014 -1.178537 -1.019842 15 1 0 0.208013 -1.116504 1.436940 16 1 0 0.205227 1.118180 1.439753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081886 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126246 2.124201 0.000000 5 H 2.124201 3.100871 2.514926 1.083455 0.000000 6 H 2.126249 2.524036 3.100874 1.081888 1.807663 7 C 3.687636 4.432680 3.111019 3.942580 3.655686 8 C 3.312671 3.767576 2.837033 3.869099 3.952206 9 C 3.868515 4.667162 3.952447 3.311943 2.837298 10 C 3.944222 4.833381 3.658211 3.688381 3.111739 11 H 4.359025 5.124315 3.576958 4.705281 4.329091 12 H 3.748606 4.007005 3.125763 4.573122 4.771802 13 H 4.574139 5.394686 4.773809 3.749774 3.128688 14 H 4.709786 5.680932 4.334947 4.362284 3.580362 15 H 3.523408 4.122808 3.792641 3.074282 2.961440 16 H 3.078869 3.375681 2.964569 3.528306 3.796682 6 7 8 9 10 6 H 0.000000 7 C 4.831931 0.000000 8 C 4.668316 1.335462 0.000000 9 C 3.766077 2.490747 3.010579 0.000000 10 C 4.432667 1.468275 2.490745 1.335465 0.000000 11 H 5.676838 1.094474 2.112125 3.405178 2.162692 12 H 5.394704 2.127340 1.080088 4.090097 3.480715 13 H 4.006860 3.480714 4.090090 1.080088 2.127339 14 H 5.126260 2.162696 3.405176 2.112137 1.094482 15 H 3.370928 2.799433 2.810189 1.081411 2.134414 16 H 4.128156 2.134401 1.081397 2.810176 2.799429 11 12 13 14 15 11 H 0.000000 12 H 2.479669 0.000000 13 H 4.289312 5.169197 0.000000 14 H 2.369697 4.289307 2.479675 0.000000 15 H 3.859018 3.848061 1.804446 3.097842 0.000000 16 H 3.097818 1.804428 3.848042 3.859020 2.234688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772650 2.0944621 1.5620453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431997264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716348044388E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-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 -0.000316978 0.000293823 0.000030496 2 1 0.000264846 -0.000200247 -0.000337218 3 1 -0.000315650 -0.000197377 0.000335336 4 6 -0.000316186 -0.000295894 0.000029361 5 1 -0.000316594 0.000193675 0.000334977 6 1 0.000263819 0.000203543 -0.000337381 7 6 0.000226734 0.000021262 0.000065233 8 6 0.000103841 -0.000023718 -0.000088568 9 6 0.000101286 0.000027398 -0.000092691 10 6 0.000231332 -0.000023315 0.000072188 11 1 0.000020378 -0.000003475 0.000027423 12 1 0.000007875 -0.000001424 -0.000005759 13 1 0.000008072 0.000001769 -0.000005051 14 1 0.000019828 0.000004964 0.000032228 15 1 0.000009120 -0.000003850 -0.000032622 16 1 0.000008278 0.000002867 -0.000027951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337381 RMS 0.000175888 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579937268 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201650 0.656866 -0.423183 2 1 0 -2.908058 1.252069 0.138341 3 1 0 -1.492714 1.253709 -0.982834 4 6 0 -2.196967 -0.670543 -0.424609 5 1 0 -1.483852 -1.261168 -0.985548 6 1 0 -2.899155 -1.271921 0.135627 7 6 0 1.478917 0.738667 -0.230188 8 6 0 0.818017 1.507907 0.638638 9 6 0 0.826693 -1.502659 0.638606 10 6 0 1.484633 -0.729598 -0.229074 11 1 0 2.081105 1.191125 -1.024202 12 1 0 0.841298 2.587294 0.607381 13 1 0 0.858397 -2.581877 0.609012 14 1 0 2.092980 -1.178543 -1.020383 15 1 0 0.208490 -1.116505 1.437407 16 1 0 0.205657 1.118184 1.440192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082599 1.805612 0.000000 4 C 1.327418 2.125794 2.123754 0.000000 5 H 2.123757 3.099654 2.514895 1.082601 0.000000 6 H 2.125794 2.524008 3.099652 1.081013 1.805611 7 C 3.686531 4.432262 3.108430 3.941547 3.653479 8 C 3.312117 3.768207 2.834302 3.868626 3.950235 9 C 3.868049 4.667671 3.950479 3.311398 2.834574 10 C 3.943177 4.832984 3.655990 3.687262 3.109136 11 H 4.357597 5.123179 3.574607 4.703958 4.327142 12 H 3.748085 4.007554 3.123275 4.572696 4.770157 13 H 4.573704 5.395077 4.772150 3.749242 3.126183 14 H 4.708420 5.679868 4.332951 4.360809 3.577956 15 H 3.523551 4.124389 3.790723 3.074444 2.958996 16 H 3.078978 3.377567 2.962075 3.528403 3.794730 6 7 8 9 10 6 H 0.000000 7 C 4.831542 0.000000 8 C 4.668815 1.335432 0.000000 9 C 3.766718 2.490731 3.010578 0.000000 10 C 4.432237 1.468276 2.490729 1.335432 0.000000 11 H 5.675807 1.094444 2.112056 3.405136 2.162680 12 H 5.395097 2.127323 1.080090 4.090097 3.480705 13 H 4.007402 3.480705 4.090091 1.080089 2.127321 14 H 5.125084 2.162678 3.405128 2.112056 1.094444 15 H 3.372868 2.799379 2.810177 1.081375 2.134338 16 H 4.129691 2.134337 1.081368 2.810168 2.799380 11 12 13 14 15 11 H 0.000000 12 H 2.479611 0.000000 13 H 4.289283 5.169199 0.000000 14 H 2.369701 4.289271 2.479611 0.000000 15 H 3.858933 3.848053 1.804420 3.097723 0.000000 16 H 3.097719 1.804410 3.848036 3.858934 2.234693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773854 2.0954706 1.5625894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571211762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716329842452E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319734 0.000000104 0.000022010 2 1 -0.000074582 -0.000001187 -0.000062693 3 1 0.000020535 -0.000001225 0.000065880 4 6 -0.000320486 -0.000002251 0.000020874 5 1 0.000020392 0.000001250 0.000065683 6 1 -0.000074709 0.000000798 -0.000062873 7 6 0.000241836 0.000000996 0.000046910 8 6 0.000094232 0.000000482 -0.000066128 9 6 0.000090735 0.000000242 -0.000068722 10 6 0.000247747 0.000000530 0.000051914 11 1 0.000031272 0.000000064 0.000012384 12 1 0.000008151 0.000000075 -0.000005385 13 1 0.000008594 -0.000000009 -0.000004976 14 1 0.000033201 0.000000139 0.000014016 15 1 -0.000004467 -0.000000188 -0.000015172 16 1 -0.000002714 0.000000181 -0.000013721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320486 RMS 0.000089957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265075 Magnitude of analytic gradient = 0.0006232405 Magnitude of difference = 0.0000093194 Angle between gradients (degrees)= 0.8003 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872840729 at pt 83 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18821 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217653 0.656804 -0.422409 2 1 0 -2.948955 1.251985 0.107976 3 1 0 -1.483975 1.253594 -0.951085 4 6 0 -2.213020 -0.670590 -0.423909 5 1 0 -1.475216 -1.261045 -0.953949 6 1 0 -2.940147 -1.272064 0.105121 7 6 0 1.490889 0.738709 -0.227789 8 6 0 0.822857 1.507936 0.635603 9 6 0 0.831331 -1.502649 0.635427 10 6 0 1.496949 -0.729564 -0.226388 11 1 0 2.099379 1.191176 -1.017036 12 1 0 0.846242 2.587340 0.604409 13 1 0 0.863650 -2.581880 0.606323 14 1 0 2.112595 -1.178481 -1.012118 15 1 0 0.205963 -1.116587 1.428762 16 1 0 0.204349 1.118270 1.432522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081827 0.000000 3 H 1.083485 1.807700 0.000000 4 C 1.327404 2.126216 2.124124 0.000000 5 H 2.124122 3.100792 2.514656 1.083483 0.000000 6 H 2.126222 2.524066 3.100799 1.081830 1.807698 7 C 3.714549 4.482009 3.104526 3.967812 3.650220 8 C 3.329942 3.817127 2.811360 3.883953 3.933837 9 C 3.883112 4.707098 3.933769 3.329052 2.811520 10 C 3.969725 4.878975 3.652945 3.715692 3.105734 11 H 4.390433 5.172526 3.584505 4.734423 4.335331 12 H 3.764144 4.053780 3.102959 4.585917 4.756860 13 H 4.587134 5.429809 4.758963 3.765675 3.106340 14 H 4.739945 5.725475 4.342123 4.394871 3.589232 15 H 3.527842 4.160302 3.759963 3.079413 2.919683 16 H 3.085419 3.422809 2.924095 3.534124 3.765278 6 7 8 9 10 6 H 0.000000 7 C 4.877306 0.000000 8 C 4.708504 1.335449 0.000000 9 C 3.815552 2.490752 3.010597 0.000000 10 C 4.482413 1.468287 2.490750 1.335452 0.000000 11 H 5.720455 1.094484 2.112123 3.405183 2.162704 12 H 5.429643 2.127336 1.080107 4.090134 3.480732 13 H 4.054096 3.480731 4.090125 1.080107 2.127334 14 H 5.175633 2.162709 3.405179 2.112138 1.094494 15 H 3.416754 2.799522 2.810299 1.081439 2.134469 16 H 4.166958 2.134452 1.081421 2.810282 2.799516 11 12 13 14 15 11 H 0.000000 12 H 2.479659 0.000000 13 H 4.289321 5.169250 0.000000 14 H 2.369699 4.289314 2.479666 0.000000 15 H 3.859109 3.848193 1.804451 3.097898 0.000000 16 H 3.097868 1.804429 3.848168 3.859110 2.234861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889140 2.0697449 1.5465762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062862825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715725868986E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.57D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306018 0.000271846 0.000020968 2 1 0.000260704 -0.000185141 -0.000296831 3 1 -0.000309489 -0.000182558 0.000294226 4 6 -0.000306375 -0.000273896 0.000019453 5 1 -0.000309902 0.000178358 0.000293358 6 1 0.000260163 0.000188902 -0.000297439 7 6 0.000209933 0.000017621 0.000057850 8 6 0.000108232 -0.000019721 -0.000072523 9 6 0.000105211 0.000024205 -0.000077520 10 6 0.000215643 -0.000020617 0.000066615 11 1 0.000018671 -0.000002695 0.000022735 12 1 0.000008201 -0.000001186 -0.000004959 13 1 0.000008459 0.000001586 -0.000004057 14 1 0.000017996 0.000004487 0.000028712 15 1 0.000009797 -0.000003376 -0.000028164 16 1 0.000008774 0.000002185 -0.000022423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309902 RMS 0.000163736 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587761409 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217114 0.656806 -0.422300 2 1 0 -2.949253 1.251976 0.105287 3 1 0 -1.482625 1.253582 -0.948236 4 6 0 -2.212480 -0.670589 -0.423800 5 1 0 -1.473865 -1.261036 -0.951102 6 1 0 -2.940444 -1.272047 0.102432 7 6 0 1.490382 0.738708 -0.227999 8 6 0 0.822791 1.507937 0.635695 9 6 0 0.831276 -1.502650 0.635524 10 6 0 1.496426 -0.729566 -0.226608 11 1 0 2.098464 1.191175 -1.017527 12 1 0 0.846154 2.587342 0.604478 13 1 0 0.863547 -2.581883 0.606382 14 1 0 2.111615 -1.178485 -1.012647 15 1 0 0.206403 -1.116590 1.429207 16 1 0 0.204728 1.118276 1.432930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082692 1.805799 0.000000 4 C 1.327404 2.125799 2.123712 0.000000 5 H 2.123715 3.099670 2.514634 1.082694 0.000000 6 H 2.125800 2.524039 3.099667 1.081019 1.805798 7 C 3.713487 4.481617 3.102033 3.966818 3.648097 8 C 3.329384 3.817744 2.808643 3.883475 3.931890 9 C 3.882644 4.707602 3.931825 3.328505 2.808813 10 C 3.968716 4.878599 3.650804 3.714613 3.103221 11 H 4.389083 5.171446 3.582303 4.733171 4.333506 12 H 3.763622 4.054320 3.100492 4.585489 4.755242 13 H 4.586695 5.430195 4.757326 3.765138 3.103851 14 H 4.738639 5.724448 4.340238 4.393461 3.586958 15 H 3.527952 4.161855 3.758027 3.079537 2.917196 16 H 3.085474 3.424633 2.921544 3.534173 3.763297 6 7 8 9 10 6 H 0.000000 7 C 4.876940 0.000000 8 C 4.708993 1.335424 0.000000 9 C 3.816181 2.490739 3.010599 0.000000 10 C 4.482005 1.468288 2.490737 1.335423 0.000000 11 H 5.719472 1.094460 2.112065 3.405149 2.162695 12 H 5.430032 2.127321 1.080109 4.090137 3.480723 13 H 4.054625 3.480724 4.090128 1.080108 2.127319 14 H 5.174501 2.162692 3.405138 2.112066 1.094461 15 H 3.418646 2.799476 2.810292 1.081407 2.134402 16 H 4.168450 2.134400 1.081398 2.810280 2.799476 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.289297 5.169254 0.000000 14 H 2.369702 4.289282 2.479608 0.000000 15 H 3.859039 3.848191 1.804428 3.097793 0.000000 16 H 3.097787 1.804415 3.848168 3.859038 2.234870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890370 2.0707083 1.5470962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195662456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715710371234E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308774 0.000000186 0.000012782 2 1 -0.000064813 -0.000001207 -0.000057606 3 1 0.000012685 -0.000001218 0.000059300 4 6 -0.000310045 -0.000002342 0.000010853 5 1 0.000012456 0.000001178 0.000058967 6 1 -0.000065026 0.000000880 -0.000057913 7 6 0.000222927 0.000000905 0.000042422 8 6 0.000100860 0.000000548 -0.000052626 9 6 0.000096576 0.000000309 -0.000055707 10 6 0.000230324 0.000000489 0.000048783 11 1 0.000027567 0.000000057 0.000010477 12 1 0.000008462 0.000000078 -0.000004475 13 1 0.000009024 0.000000000 -0.000003937 14 1 0.000029974 0.000000116 0.000012532 15 1 -0.000002187 -0.000000171 -0.000012831 16 1 -0.000000010 0.000000193 -0.000011023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310045 RMS 0.000085254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934408 Magnitude of analytic gradient = 0.0005906568 Magnitude of difference = 0.0000087702 Angle between gradients (degrees)= 0.8049 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868812843 at pt 91 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44922 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233844 0.656740 -0.421944 2 1 0 -2.988052 1.251889 0.075204 3 1 0 -1.477394 1.253470 -0.917562 4 6 0 -2.229299 -0.670643 -0.423577 5 1 0 -1.468814 -1.260954 -0.920695 6 1 0 -2.979412 -1.272173 0.072097 7 6 0 1.502287 0.738750 -0.225679 8 6 0 0.828418 1.507969 0.633152 9 6 0 0.836630 -1.502632 0.632792 10 6 0 1.508802 -0.729533 -0.223888 11 1 0 2.115755 1.191222 -1.011073 12 1 0 0.851724 2.587390 0.601857 13 1 0 0.869544 -2.581877 0.604168 14 1 0 2.130743 -1.178433 -1.004670 15 1 0 0.205165 -1.116662 1.421358 16 1 0 0.205154 1.118376 1.426414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081753 0.000000 3 H 1.083485 1.807671 0.000000 4 C 1.327391 2.126174 2.124051 0.000000 5 H 2.124046 3.100690 2.514441 1.083481 0.000000 6 H 2.126183 2.524079 3.100703 1.081758 1.807669 7 C 3.742181 4.529569 3.101957 3.993781 3.648192 8 C 3.348920 3.865531 2.790386 3.900341 3.919011 9 C 3.899124 4.746208 3.918470 3.347842 2.790484 10 C 3.996045 4.923128 3.651144 3.743894 3.103892 11 H 4.421736 5.218479 3.594904 4.763526 4.344015 12 H 3.781046 4.099367 3.084278 4.599891 4.744766 13 H 4.601365 5.464303 4.746964 3.783107 3.088359 14 H 4.770435 5.768419 4.352056 4.427808 3.601482 15 H 3.534329 4.197476 3.730829 3.086962 2.882402 16 H 3.094874 3.469894 2.888502 3.542543 3.737953 6 7 8 9 10 6 H 0.000000 7 C 4.921190 0.000000 8 C 4.748004 1.335435 0.000000 9 C 3.863892 2.490756 3.010612 0.000000 10 C 4.530577 1.468299 2.490754 1.335439 0.000000 11 H 5.762143 1.094494 2.112117 3.405188 2.162719 12 H 5.463925 2.127326 1.080126 4.090166 3.480745 13 H 4.100351 3.480743 4.090155 1.080126 2.127323 14 H 5.223207 2.162724 3.405182 2.112136 1.094506 15 H 3.462112 2.799609 2.810409 1.081460 2.134519 16 H 4.205991 2.134498 1.081437 2.810387 2.799600 11 12 13 14 15 11 H 0.000000 12 H 2.479637 0.000000 13 H 4.289326 5.169298 0.000000 14 H 2.369711 4.289317 2.479645 0.000000 15 H 3.859197 3.848327 1.804453 3.097948 0.000000 16 H 3.097910 1.804425 3.848294 3.859196 2.235043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997073 2.0441115 1.5307025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585272538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715156799929E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291596 0.000244475 0.000011187 2 1 0.000246195 -0.000166034 -0.000253324 3 1 -0.000292997 -0.000164510 0.000250776 4 6 -0.000293633 -0.000246549 0.000009075 5 1 -0.000292608 0.000159569 0.000249222 6 1 0.000246407 0.000170489 -0.000254560 7 6 0.000191497 0.000013342 0.000048898 8 6 0.000111111 -0.000015071 -0.000055196 9 6 0.000107371 0.000020554 -0.000061313 10 6 0.000198764 -0.000017452 0.000060057 11 1 0.000017027 -0.000001829 0.000017459 12 1 0.000008417 -0.000000935 -0.000004101 13 1 0.000008761 0.000001401 -0.000002943 14 1 0.000016273 0.000003985 0.000024901 15 1 0.000010088 -0.000002904 -0.000023609 16 1 0.000008922 0.000001468 -0.000016529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293633 RMS 0.000148929 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573300238 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233343 0.656742 -0.421828 2 1 0 -2.988329 1.251883 0.072564 3 1 0 -1.476143 1.253460 -0.914746 4 6 0 -2.228797 -0.670642 -0.423461 5 1 0 -1.467561 -1.260951 -0.917881 6 1 0 -2.979686 -1.272155 0.069457 7 6 0 1.501833 0.738749 -0.225874 8 6 0 0.828344 1.507971 0.633223 9 6 0 0.836569 -1.502634 0.632871 10 6 0 1.508327 -0.729535 -0.224095 11 1 0 2.114951 1.191220 -1.011517 12 1 0 0.851633 2.587393 0.601907 13 1 0 0.869434 -2.581880 0.604206 14 1 0 2.129858 -1.178436 -1.005163 15 1 0 0.205551 -1.116667 1.421758 16 1 0 0.205464 1.118383 1.426768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082771 1.805960 0.000000 4 C 1.327392 2.125801 2.123680 0.000000 5 H 2.123684 3.099686 2.514427 1.082773 0.000000 6 H 2.125801 2.524055 3.099682 1.081027 1.805958 7 C 3.741212 4.529230 3.099647 3.992872 3.646227 8 C 3.348381 3.866124 2.787767 3.899878 3.917146 9 C 3.898674 4.746699 3.916607 3.347315 2.787877 10 C 3.995117 4.922798 3.649155 3.742902 3.101557 11 H 4.420527 5.217506 3.592936 4.762403 4.342384 12 H 3.780546 4.099890 3.081907 4.599480 4.743223 13 H 4.600940 5.464680 4.745396 3.782588 3.085960 14 H 4.769244 5.767477 4.350349 4.426524 3.599424 15 H 3.534402 4.198955 3.728921 3.087041 2.879937 16 H 3.094867 3.471599 2.885955 3.542539 3.735990 6 7 8 9 10 6 H 0.000000 7 C 4.920871 0.000000 8 C 4.748476 1.335416 0.000000 9 C 3.864500 2.490747 3.010616 0.000000 10 C 4.530218 1.468300 2.490744 1.335415 0.000000 11 H 5.761254 1.094476 2.112074 3.405161 2.162712 12 H 5.464304 2.127314 1.080127 4.090172 3.480738 13 H 4.100862 3.480739 4.090160 1.080127 2.127311 14 H 5.222168 2.162708 3.405147 2.112074 1.094477 15 H 3.463904 2.799573 2.810406 1.081433 2.134463 16 H 4.207391 2.134460 1.081421 2.810391 2.799572 11 12 13 14 15 11 H 0.000000 12 H 2.479598 0.000000 13 H 4.289307 5.169304 0.000000 14 H 2.369712 4.289289 2.479595 0.000000 15 H 3.859143 3.848329 1.804434 3.097858 0.000000 16 H 3.097851 1.804417 3.848300 3.859140 2.235056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998380 2.0449904 1.5311757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707426708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715144255539E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294523 0.000000129 0.000004023 2 1 -0.000055607 -0.000001137 -0.000051428 3 1 0.000005996 -0.000001145 0.000051806 4 6 -0.000296536 -0.000002343 0.000000950 5 1 0.000005645 0.000001031 0.000051279 6 1 -0.000055938 0.000000872 -0.000051919 7 6 0.000201820 0.000000791 0.000036880 8 6 0.000106252 0.000000591 -0.000038633 9 6 0.000100857 0.000000454 -0.000042363 10 6 0.000211224 0.000000462 0.000045071 11 1 0.000023600 0.000000047 0.000008350 12 1 0.000008659 0.000000076 -0.000003529 13 1 0.000009377 0.000000016 -0.000002817 14 1 0.000026657 0.000000091 0.000010977 15 1 -0.000000122 -0.000000133 -0.000010465 16 1 0.000002639 0.000000196 -0.000008182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296536 RMS 0.000079969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005561321 Magnitude of analytic gradient = 0.0005540403 Magnitude of difference = 0.0000076739 Angle between gradients (degrees)= 0.7621 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854329494 at pt 105 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71021 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250722 0.656667 -0.421891 2 1 0 -3.025129 1.251797 0.043026 3 1 0 -1.474129 1.253344 -0.885356 4 6 0 -2.246327 -0.670705 -0.423751 5 1 0 -1.465849 -1.260917 -0.888944 6 1 0 -3.016773 -1.272265 0.039488 7 6 0 1.513549 0.738790 -0.223709 8 6 0 0.834794 1.508006 0.631246 9 6 0 0.842634 -1.502601 0.630637 10 6 0 1.520709 -0.729502 -0.221357 11 1 0 2.130952 1.191260 -1.006026 12 1 0 0.857818 2.587444 0.599669 13 1 0 0.876221 -2.581858 0.602566 14 1 0 2.148454 -1.178394 -0.997501 15 1 0 0.205574 -1.116718 1.414754 16 1 0 0.207836 1.118498 1.421647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081680 0.000000 3 H 1.083475 1.807622 0.000000 4 C 1.327381 2.126129 2.123990 0.000000 5 H 2.123981 3.100589 2.514277 1.083467 0.000000 6 H 2.126143 2.524077 3.100610 1.081689 1.807617 7 C 3.770379 4.575360 3.103024 4.020368 3.649408 8 C 3.369612 3.912883 2.774177 3.918305 3.907796 9 C 3.916517 4.784515 3.906515 3.368303 2.774280 10 C 4.023105 4.965893 3.652620 3.772928 3.106059 11 H 4.452647 5.262067 3.607634 4.792341 4.354751 12 H 3.799277 4.143800 3.069706 4.615045 4.735533 13 H 4.616853 5.498230 4.737809 3.802124 3.074863 14 H 4.801201 5.809861 4.364520 4.461058 3.616874 15 H 3.542817 4.234258 3.705280 3.096910 2.849820 16 H 3.107480 3.517163 2.858226 3.553824 3.715060 6 7 8 9 10 6 H 0.000000 7 C 4.963611 0.000000 8 C 4.786925 1.335421 0.000000 9 C 3.911206 2.490757 3.010618 0.000000 10 C 4.577267 1.468312 2.490754 1.335426 0.000000 11 H 5.801821 1.094502 2.112112 3.405190 2.162736 12 H 5.497600 2.127311 1.080145 4.090190 3.480752 13 H 4.145781 3.480750 4.090174 1.080144 2.127307 14 H 5.269130 2.162743 3.405183 2.112134 1.094517 15 H 3.507004 2.799691 2.810512 1.081476 2.134567 16 H 4.245494 2.134540 1.081446 2.810485 2.799679 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 4.289328 5.169335 0.000000 14 H 2.369734 4.289316 2.479617 0.000000 15 H 3.859277 3.848453 1.804454 3.097993 0.000000 16 H 3.097945 1.804418 3.848411 3.859273 2.235227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094844 2.0176848 1.5144994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999415833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000406 -0.000001 -0.000057 Rot= 1.000000 0.000002 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714642014869E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-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 -0.000272336 0.000217668 0.000002985 2 1 0.000228205 -0.000147005 -0.000213337 3 1 -0.000272993 -0.000147314 0.000211548 4 6 -0.000276742 -0.000219842 -0.000000026 5 1 -0.000271448 0.000141190 0.000209081 6 1 0.000229514 0.000152578 -0.000215427 7 6 0.000171396 0.000008907 0.000038836 8 6 0.000111229 -0.000010283 -0.000038599 9 6 0.000106327 0.000017070 -0.000046279 10 6 0.000180939 -0.000014393 0.000053312 11 1 0.000015307 -0.000000988 0.000012082 12 1 0.000008373 -0.000000706 -0.000003326 13 1 0.000008847 0.000001255 -0.000001820 14 1 0.000014565 0.000003598 0.000021458 15 1 0.000010022 -0.000002541 -0.000019667 16 1 0.000008793 0.000000807 -0.000010822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276742 RMS 0.000134065 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542195792 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250271 0.656669 -0.421775 2 1 0 -3.025373 1.251795 0.040482 3 1 0 -1.473006 1.253333 -0.882629 4 6 0 -2.245874 -0.670704 -0.423634 5 1 0 -1.464724 -1.260920 -0.886221 6 1 0 -3.017014 -1.272245 0.036944 7 6 0 1.513153 0.738789 -0.223884 8 6 0 0.834715 1.508009 0.631298 9 6 0 0.842571 -1.502605 0.630699 10 6 0 1.520287 -0.729503 -0.221548 11 1 0 2.130270 1.191258 -1.006413 12 1 0 0.857729 2.587447 0.599703 13 1 0 0.876109 -2.581862 0.602584 14 1 0 2.147669 -1.178396 -0.997951 15 1 0 0.205910 -1.116725 1.415109 16 1 0 0.208075 1.118507 1.421941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806095 0.000000 4 C 1.327381 2.125800 2.123657 0.000000 5 H 2.123663 3.099701 2.514270 1.082838 0.000000 6 H 2.125800 2.524056 3.099696 1.081036 1.806091 7 C 3.769518 4.575072 3.100943 4.019559 3.647640 8 C 3.369106 3.913437 2.771716 3.917869 3.906053 9 C 3.916099 4.784984 3.904773 3.367814 2.771834 10 C 4.022272 4.965605 3.650819 3.772038 3.103947 11 H 4.451598 5.261207 3.605936 4.791364 4.353344 12 H 3.798813 4.144294 3.067490 4.614664 4.734098 13 H 4.616454 5.498587 4.736341 3.801635 3.072609 14 H 4.800137 5.809005 4.363015 4.459912 3.615062 15 H 3.542864 4.235643 3.703449 3.096959 2.847442 16 H 3.107418 3.518719 2.855741 3.553771 3.713158 6 7 8 9 10 6 H 0.000000 7 C 4.963336 0.000000 8 C 4.787367 1.335408 0.000000 9 C 3.911778 2.490751 3.010624 0.000000 10 C 4.576952 1.468312 2.490747 1.335406 0.000000 11 H 5.801031 1.094492 2.112082 3.405172 2.162733 12 H 5.497959 2.127302 1.080146 4.090198 3.480747 13 H 4.146258 3.480747 4.090182 1.080145 2.127297 14 H 5.268184 2.162728 3.405154 2.112082 1.094492 15 H 3.508670 2.799663 2.810513 1.081453 2.134520 16 H 4.246776 2.134515 1.081437 2.810494 2.799661 11 12 13 14 15 11 H 0.000000 12 H 2.479579 0.000000 13 H 4.289315 5.169343 0.000000 14 H 2.369733 4.289292 2.479575 0.000000 15 H 3.859237 3.848460 1.804437 3.097917 0.000000 16 H 3.097907 1.804414 3.848422 3.859232 2.235243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096189 2.0184649 1.5149183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109477887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714631978734E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275727 -0.000000035 -0.000002760 2 1 -0.000047398 -0.000001013 -0.000045242 3 1 0.000001100 -0.000001053 0.000044708 4 6 -0.000278780 -0.000002318 -0.000007440 5 1 0.000000579 0.000000849 0.000043913 6 1 -0.000047898 0.000000815 -0.000045994 7 6 0.000178846 0.000000676 0.000030356 8 6 0.000108856 0.000000662 -0.000025713 9 6 0.000101798 0.000000646 -0.000030393 10 6 0.000191096 0.000000442 0.000041140 11 1 0.000019516 0.000000031 0.000006119 12 1 0.000008595 0.000000076 -0.000002694 13 1 0.000009527 0.000000037 -0.000001738 14 1 0.000023503 0.000000067 0.000009558 15 1 0.000001392 -0.000000084 -0.000008391 16 1 0.000004996 0.000000201 -0.000005428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278780 RMS 0.000073983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000163 Magnitude of corrector gradient = 0.0005140307 Magnitude of analytic gradient = 0.0005125695 Magnitude of difference = 0.0000064870 Angle between gradients (degrees)= 0.7055 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847253257 at pt 105 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97124 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268121 0.656581 -0.422193 2 1 0 -3.060375 1.251715 0.011464 3 1 0 -1.473611 1.253193 -0.854300 4 6 0 -2.263976 -0.670783 -0.424433 5 1 0 -1.465827 -1.260946 -0.858646 6 1 0 -3.052494 -1.272336 0.007205 7 6 0 1.524522 0.738829 -0.221972 8 6 0 0.841957 1.508054 0.629915 9 6 0 0.849242 -1.502552 0.628948 10 6 0 1.532635 -0.729469 -0.218783 11 1 0 2.144627 1.191283 -1.002170 12 1 0 0.864416 2.587506 0.597804 13 1 0 0.883676 -2.581818 0.601587 14 1 0 2.165842 -1.178366 -0.990491 15 1 0 0.206929 -1.116744 1.408819 16 1 0 0.212556 1.118648 1.418425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081623 0.000000 3 H 1.083470 1.807587 0.000000 4 C 1.327372 2.126089 2.123945 0.000000 5 H 2.123930 3.100506 2.514154 1.083455 0.000000 6 H 2.126111 2.524067 3.100541 1.081637 1.807579 7 C 3.798814 4.619396 3.106961 4.047309 3.653305 8 C 3.391832 3.959342 2.762192 3.937741 3.899877 9 C 3.935061 4.822072 3.897410 3.390219 2.762400 10 C 4.050710 5.007379 3.656821 3.802629 3.111698 11 H 4.482702 5.303127 3.621787 4.820461 4.366852 12 H 3.818593 4.187137 3.058655 4.631226 4.728833 13 H 4.633484 5.531705 4.731143 3.822628 3.065477 14 H 4.832186 5.850005 4.379115 4.494592 3.635000 15 H 3.552908 4.270535 3.682733 3.108869 2.821401 16 H 3.123322 3.565014 2.833115 3.568109 3.696551 6 7 8 9 10 6 H 0.000000 7 C 5.004636 0.000000 8 C 4.825463 1.335408 0.000000 9 C 3.957665 2.490755 3.010616 0.000000 10 C 4.622681 1.468324 2.490750 1.335414 0.000000 11 H 5.839377 1.094511 2.112107 3.405190 2.162757 12 H 5.530766 2.127293 1.080162 4.090205 3.480755 13 H 4.190641 3.480751 4.090183 1.080161 2.127287 14 H 5.313686 2.162765 3.405179 2.112135 1.094529 15 H 3.551418 2.799765 2.810608 1.081487 2.134612 16 H 4.285896 2.134577 1.081448 2.810576 2.799750 11 12 13 14 15 11 H 0.000000 12 H 2.479576 0.000000 13 H 4.289327 5.169361 0.000000 14 H 2.369773 4.289310 2.479585 0.000000 15 H 3.859344 3.848571 1.804453 3.098037 0.000000 16 H 3.097976 1.804406 3.848516 3.859337 2.235420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182025 1.9907586 1.4981201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323638859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000004 0.000219 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714180354815E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 -0.000248332 0.000195904 -0.000002693 2 1 0.000213015 -0.000131098 -0.000180570 3 1 -0.000255902 -0.000134084 0.000180136 4 6 -0.000256200 -0.000198308 -0.000007054 5 1 -0.000252630 0.000125979 0.000176401 6 1 0.000215970 0.000138542 -0.000183850 7 6 0.000149810 0.000004643 0.000027985 8 6 0.000108543 -0.000005722 -0.000023799 9 6 0.000101722 0.000014280 -0.000033803 10 6 0.000162849 -0.000011883 0.000047286 11 1 0.000013314 -0.000000288 0.000006937 12 1 0.000008006 -0.000000561 -0.000002718 13 1 0.000008681 0.000001211 -0.000000723 14 1 0.000012767 0.000003487 0.000018994 15 1 0.000009757 -0.000002393 -0.000016902 16 1 0.000008630 0.000000290 -0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256200 RMS 0.000121125 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 = 0.000000429 at pt 36 Maximum DWI gradient std dev = 0.579038562 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267711 0.656583 -0.422078 2 1 0 -3.060573 1.251720 0.009016 3 1 0 -1.472615 1.253179 -0.851667 4 6 0 -2.263564 -0.670782 -0.424318 5 1 0 -1.464827 -1.260956 -0.856018 6 1 0 -3.052689 -1.272313 0.004755 7 6 0 1.524176 0.738828 -0.222128 8 6 0 0.841874 1.508058 0.629952 9 6 0 0.849182 -1.502557 0.628999 10 6 0 1.532254 -0.729470 -0.218962 11 1 0 2.144053 1.191280 -1.002502 12 1 0 0.864333 2.587510 0.597829 13 1 0 0.883562 -2.581823 0.601591 14 1 0 2.165129 -1.178367 -0.990912 15 1 0 0.207234 -1.116753 1.409144 16 1 0 0.212729 1.118659 1.418665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806209 0.000000 4 C 1.327373 2.125797 2.123641 0.000000 5 H 2.123648 3.099715 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099710 1.081046 1.806201 7 C 3.798046 4.619136 3.105098 4.046586 3.651725 8 C 3.391356 3.959844 2.759894 3.937331 3.898259 9 C 3.934675 4.822511 3.895792 3.389767 2.760124 10 C 4.049955 5.007110 3.655195 3.801822 3.109793 11 H 4.481792 5.302354 3.620341 4.819612 4.365654 12 H 3.818166 4.187592 3.056600 4.630874 4.727510 13 H 4.633108 5.532034 4.729775 3.822169 3.063371 14 H 4.831219 5.849200 4.377783 4.493550 3.633400 15 H 3.552949 4.271837 3.680997 3.108910 2.819139 16 H 3.123210 3.566417 2.830705 3.568013 3.694720 6 7 8 9 10 6 H 0.000000 7 C 5.004384 0.000000 8 C 4.825863 1.335400 0.000000 9 C 3.958192 2.490751 3.010624 0.000000 10 C 4.622383 1.468324 2.490746 1.335398 0.000000 11 H 5.838662 1.094506 2.112091 3.405179 2.162756 12 H 5.531096 2.127286 1.080163 4.090213 3.480750 13 H 4.191074 3.480750 4.090192 1.080162 2.127280 14 H 5.312795 2.162749 3.405156 2.112090 1.094507 15 H 3.552971 2.799744 2.810612 1.081466 2.134572 16 H 4.287055 2.134565 1.081445 2.810590 2.799741 11 12 13 14 15 11 H 0.000000 12 H 2.479556 0.000000 13 H 4.289319 5.169370 0.000000 14 H 2.369769 4.289288 2.479550 0.000000 15 H 3.859316 3.848581 1.804437 3.097970 0.000000 16 H 3.097957 1.804406 3.848532 3.859307 2.235439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183340 1.9914542 1.4984936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423249360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714172094638E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252615 -0.000000270 -0.000006941 2 1 -0.000040192 -0.000000887 -0.000039672 3 1 -0.000002039 -0.000001003 0.000038716 4 6 -0.000257190 -0.000002368 -0.000013917 5 1 -0.000002808 0.000000670 0.000037537 6 1 -0.000040934 0.000000768 -0.000040793 7 6 0.000154459 0.000000562 0.000022905 8 6 0.000108503 0.000000830 -0.000014520 9 6 0.000098854 0.000000873 -0.000020691 10 6 0.000170956 0.000000438 0.000037552 11 1 0.000015359 0.000000005 0.000003810 12 1 0.000008218 0.000000084 -0.000002062 13 1 0.000009459 0.000000063 -0.000000749 14 1 0.000020739 0.000000048 0.000008460 15 1 0.000002175 -0.000000034 -0.000006814 16 1 0.000007056 0.000000222 -0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257190 RMS 0.000067375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000128 Magnitude of corrector gradient = 0.0004678110 Magnitude of analytic gradient = 0.0004667844 Magnitude of difference = 0.0000055684 Angle between gradients (degrees)= 0.6711 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.858898725 at pt 121 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23233 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285814 0.656471 -0.422744 2 1 0 -3.093951 1.251659 -0.019640 3 1 0 -1.475161 1.252976 -0.823923 4 6 0 -2.282092 -0.670886 -0.425622 5 1 0 -1.468209 -1.261069 -0.829534 6 1 0 -3.086872 -1.272377 -0.025108 7 6 0 1.534995 0.738866 -0.220607 8 6 0 0.849885 1.508126 0.629184 9 6 0 0.856297 -1.502478 0.627670 10 6 0 1.544580 -0.729433 -0.216113 11 1 0 2.156248 1.191275 -0.999929 12 1 0 0.871343 2.587587 0.596149 13 1 0 0.891911 -2.581747 0.601326 14 1 0 2.183220 -1.178347 -0.983341 15 1 0 0.208748 -1.116730 1.403243 16 1 0 0.219613 1.118852 1.417059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081585 0.000000 3 H 1.083477 1.807582 0.000000 4 C 1.327366 2.126056 2.123918 0.000000 5 H 2.123892 3.100446 2.514061 1.083451 0.000000 6 H 2.126091 2.524052 3.100505 1.081607 1.807567 7 C 3.827039 4.661596 3.112770 4.074259 3.659202 8 C 3.415330 4.005070 2.753626 3.958534 3.894850 9 C 3.954401 4.858882 3.890417 3.413276 2.754096 10 C 4.078645 5.047702 3.663089 3.832851 3.120228 11 H 4.511217 5.341273 3.636195 4.847302 4.379465 12 H 3.838619 4.229357 3.050225 4.648206 4.724217 13 H 4.651098 5.564862 4.726464 3.844516 3.059692 14 H 4.863445 5.889158 4.395509 4.528530 3.655603 15 H 3.563890 4.306006 3.662148 3.122148 2.796124 16 H 3.142584 3.614062 2.812871 3.585688 3.682383 6 7 8 9 10 6 H 0.000000 7 C 5.044301 0.000000 8 C 4.863882 1.335396 0.000000 9 C 4.003454 2.490748 3.010611 0.000000 10 C 4.667079 1.468337 2.490743 1.335403 0.000000 11 H 5.874536 1.094520 2.112106 3.405181 2.162782 12 H 5.563520 2.127274 1.080180 4.090214 3.480753 13 H 4.235278 3.480747 4.090184 1.080178 2.127264 14 H 5.357324 2.162791 3.405166 2.112142 1.094543 15 H 3.595209 2.799831 2.810710 1.081496 2.134656 16 H 4.327894 2.134612 1.081445 2.810671 2.799812 11 12 13 14 15 11 H 0.000000 12 H 2.479543 0.000000 13 H 4.289320 5.169378 0.000000 14 H 2.369834 4.289297 2.479553 0.000000 15 H 3.859388 3.848688 1.804454 3.098083 0.000000 16 H 3.098004 1.804391 3.848615 3.859378 2.235652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258764 1.9636745 1.4817387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9583816670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= -0.000392 -0.000001 -0.000052 Rot= 1.000000 0.000006 0.000198 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713769586255E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 -0.000220329 0.000180589 -0.000005733 2 1 0.000203436 -0.000119115 -0.000155158 3 1 -0.000245082 -0.000126105 0.000156793 4 6 -0.000233658 -0.000183446 -0.000012158 5 1 -0.000238987 0.000114544 0.000151154 6 1 0.000209059 0.000129815 -0.000160216 7 6 0.000126825 0.000000638 0.000016207 8 6 0.000103893 -0.000001577 -0.000010813 9 6 0.000093826 0.000012602 -0.000024425 10 6 0.000145555 -0.000010140 0.000042869 11 1 0.000010652 0.000000057 0.000002276 12 1 0.000007279 -0.000000639 -0.000002289 13 1 0.000008292 0.000001414 0.000000427 14 1 0.000010716 0.000003906 0.000018166 15 1 0.000009578 -0.000002629 -0.000015900 16 1 0.000008946 0.000000084 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245082 RMS 0.000110885 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 = 0.000000383 at pt 40 Maximum DWI gradient std dev = 0.574029433 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285429 0.656472 -0.422631 2 1 0 -3.094099 1.251674 -0.022043 3 1 0 -1.474262 1.252955 -0.821336 4 6 0 -2.281703 -0.670885 -0.425508 5 1 0 -1.467304 -1.261089 -0.826951 6 1 0 -3.087015 -1.272346 -0.027512 7 6 0 1.534685 0.738865 -0.220746 8 6 0 0.849793 1.508131 0.629210 9 6 0 0.856240 -1.502483 0.627717 10 6 0 1.544218 -0.729434 -0.216288 11 1 0 2.155764 1.191271 -1.000209 12 1 0 0.871266 2.587592 0.596173 13 1 0 0.891789 -2.581753 0.601317 14 1 0 2.182527 -1.178345 -0.983761 15 1 0 0.209053 -1.116742 1.403565 16 1 0 0.219721 1.118865 1.417248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806307 0.000000 4 C 1.327366 2.125795 2.123630 0.000000 5 H 2.123640 3.099729 2.514061 1.082933 0.000000 6 H 2.125794 2.524036 3.099722 1.081057 1.806293 7 C 3.826332 4.661341 3.111071 4.073591 3.657764 8 C 3.414866 4.005519 2.751441 3.958132 3.893318 9 C 3.954036 4.859295 3.888886 3.412847 2.751942 10 C 4.077930 5.047426 3.661581 3.832085 3.118467 11 H 4.510411 5.340555 3.634954 4.846548 4.378437 12 H 3.838217 4.229775 3.048293 4.647873 4.722980 13 H 4.650730 5.565163 4.725159 3.844065 3.057683 14 H 4.862515 5.888351 4.394282 4.527529 3.654135 15 H 3.563948 4.307269 3.660492 3.122205 2.793960 16 H 3.142410 3.615329 2.810483 3.585537 3.680580 6 7 8 9 10 6 H 0.000000 7 C 5.044048 0.000000 8 C 4.864236 1.335392 0.000000 9 C 4.003941 2.490746 3.010621 0.000000 10 C 4.666767 1.468336 2.490740 1.335389 0.000000 11 H 5.873864 1.094520 2.112100 3.405175 2.162782 12 H 5.563820 2.127269 1.080180 4.090224 3.480749 13 H 4.235664 3.480748 4.090195 1.080178 2.127259 14 H 5.356428 2.162772 3.405145 2.112100 1.094521 15 H 3.596701 2.799814 2.810717 1.081475 2.134619 16 H 4.328940 2.134609 1.081445 2.810691 2.799811 11 12 13 14 15 11 H 0.000000 12 H 2.479533 0.000000 13 H 4.289316 5.169388 0.000000 14 H 2.369824 4.289275 2.479523 0.000000 15 H 3.859370 3.848700 1.804436 3.098019 0.000000 16 H 3.098000 1.804393 3.848635 3.859356 2.235674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260011 1.9643173 1.4820850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9676671608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\TS_IRC_PM6.chk" B after Tr= 0.000011 0.000000 0.000004 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713762430046E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226222 -0.000000581 -0.000008503 2 1 -0.000033753 -0.000000789 -0.000034823 3 1 -0.000003805 -0.000001049 0.000033962 4 6 -0.000233148 -0.000002606 -0.000018926 5 1 -0.000004960 0.000000507 0.000032207 6 1 -0.000034874 0.000000783 -0.000036501 7 6 0.000128852 0.000000455 0.000014366 8 6 0.000106080 0.000001175 -0.000004897 9 6 0.000092276 0.000001152 -0.000013490 10 6 0.000151998 0.000000460 0.000035042 11 1 0.000011024 -0.000000041 0.000001321 12 1 0.000007534 0.000000104 -0.000001679 13 1 0.000009251 0.000000097 0.000000183 14 1 0.000018598 0.000000041 0.000007875 15 1 0.000002127 0.000000016 -0.000005876 16 1 0.000009022 0.000000276 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233148 RMS 0.000060384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0004191345 Magnitude of analytic gradient = 0.0004183535 Magnitude of difference = 0.0000050846 Angle between gradients (degrees)= 0.6875 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000428 at pt 168 Maximum DWI gradient std dev = 0.864202026 at pt 140 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49345 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001475 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49345 2 -0.04144 -11.23233 3 -0.04140 -10.97124 4 -0.04135 -10.71021 5 -0.04129 -10.44922 6 -0.04123 -10.18821 7 -0.04116 -9.92714 8 -0.04109 -9.66600 9 -0.04102 -9.40479 10 -0.04094 -9.14356 11 -0.04086 -8.88236 12 -0.04078 -8.62121 13 -0.04069 -8.36010 14 -0.04060 -8.09900 15 -0.04049 -7.83788 16 -0.04037 -7.57672 17 -0.04024 -7.31552 18 -0.04008 -7.05429 19 -0.03989 -6.79303 20 -0.03967 -6.53176 21 -0.03941 -6.27048 22 -0.03910 -6.00919 23 -0.03874 -5.74790 24 -0.03832 -5.48661 25 -0.03782 -5.22532 26 -0.03725 -4.96403 27 -0.03657 -4.70274 28 -0.03578 -4.44145 29 -0.03487 -4.18016 30 -0.03382 -3.91886 31 -0.03261 -3.65756 32 -0.03123 -3.39626 33 -0.02966 -3.13495 34 -0.02788 -2.87365 35 -0.02590 -2.61234 36 -0.02369 -2.35103 37 -0.02125 -2.08973 38 -0.01858 -1.82844 39 -0.01570 -1.56717 40 -0.01264 -1.30591 41 -0.00946 -1.04468 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78382 49 -0.02126 1.04508 50 -0.03113 1.30633 51 -0.04158 1.56759 52 -0.05221 1.82886 53 -0.06273 2.09013 54 -0.07289 2.35141 55 -0.08243 2.61270 56 -0.09108 2.87398 57 -0.09858 3.13525 58 -0.10460 3.39647 59 -0.10886 3.65741 60 -0.11120 3.91533 61 -0.11226 4.16567 62 -0.11300 4.42629 63 -0.11358 4.68756 64 -0.11401 4.94887 65 -0.11432 5.21019 66 -0.11452 5.47152 67 -0.11462 5.73287 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285429 0.656472 -0.422631 2 1 0 -3.094099 1.251674 -0.022043 3 1 0 -1.474262 1.252955 -0.821336 4 6 0 -2.281703 -0.670885 -0.425508 5 1 0 -1.467304 -1.261089 -0.826951 6 1 0 -3.087015 -1.272346 -0.027512 7 6 0 1.534685 0.738865 -0.220746 8 6 0 0.849793 1.508131 0.629210 9 6 0 0.856240 -1.502483 0.627717 10 6 0 1.544218 -0.729434 -0.216288 11 1 0 2.155764 1.191271 -1.000209 12 1 0 0.871266 2.587592 0.596173 13 1 0 0.891789 -2.581753 0.601317 14 1 0 2.182527 -1.178345 -0.983761 15 1 0 0.209053 -1.116742 1.403565 16 1 0 0.219721 1.118865 1.417248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806307 0.000000 4 C 1.327366 2.125795 2.123630 0.000000 5 H 2.123640 3.099729 2.514061 1.082933 0.000000 6 H 2.125794 2.524036 3.099722 1.081057 1.806293 7 C 3.826332 4.661341 3.111071 4.073591 3.657764 8 C 3.414866 4.005519 2.751441 3.958132 3.893318 9 C 3.954036 4.859295 3.888886 3.412847 2.751942 10 C 4.077930 5.047426 3.661581 3.832085 3.118467 11 H 4.510411 5.340555 3.634954 4.846548 4.378437 12 H 3.838217 4.229775 3.048293 4.647873 4.722980 13 H 4.650730 5.565163 4.725159 3.844065 3.057683 14 H 4.862515 5.888351 4.394282 4.527529 3.654135 15 H 3.563948 4.307269 3.660492 3.122205 2.793960 16 H 3.142410 3.615329 2.810483 3.585537 3.680580 6 7 8 9 10 6 H 0.000000 7 C 5.044048 0.000000 8 C 4.864236 1.335392 0.000000 9 C 4.003941 2.490746 3.010621 0.000000 10 C 4.666767 1.468336 2.490740 1.335389 0.000000 11 H 5.873864 1.094520 2.112100 3.405175 2.162782 12 H 5.563820 2.127269 1.080180 4.090224 3.480749 13 H 4.235664 3.480748 4.090195 1.080178 2.127259 14 H 5.356428 2.162772 3.405145 2.112100 1.094521 15 H 3.596701 2.799814 2.810717 1.081475 2.134619 16 H 4.328940 2.134609 1.081445 2.810691 2.799811 11 12 13 14 15 11 H 0.000000 12 H 2.479533 0.000000 13 H 4.289316 5.169388 0.000000 14 H 2.369824 4.289275 2.479523 0.000000 15 H 3.859370 3.848700 1.804436 3.098019 0.000000 16 H 3.098000 1.804393 3.848635 3.859356 2.235674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260011 1.9643173 1.4820850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.07334 0.59534 -0.01466 -0.02082 0.44377 2 1PX 0.00923 -0.00108 -0.00508 0.01364 -0.00212 3 1PY -0.01893 -0.18300 -0.01081 0.01297 0.32414 4 1PZ 0.00001 0.00033 0.00045 0.00122 0.00168 5 2 H 1S 0.02616 0.22912 -0.00782 -0.01089 0.31489 6 3 H 1S 0.04039 0.22581 -0.01972 0.00565 0.30987 7 4 C 1S 0.07335 0.59536 0.01408 -0.02036 -0.44374 8 1PX 0.00912 -0.00210 0.00519 0.01377 0.00027 9 1PY 0.01898 0.18297 -0.01094 -0.01324 0.32418 10 1PZ 0.00011 0.00111 -0.00042 0.00119 -0.00026 11 5 H 1S 0.04036 0.22585 0.01946 0.00601 -0.30989 12 6 H 1S 0.02617 0.22913 0.00759 -0.01058 -0.31487 13 7 C 1S 0.49955 -0.07307 -0.32671 -0.29071 -0.03032 14 1PX -0.06037 -0.00098 0.06851 -0.15455 -0.00613 15 1PY -0.05632 0.01102 -0.22271 0.22149 -0.01813 16 1PZ 0.07456 -0.00781 -0.08353 0.18968 -0.00127 17 8 C 1S 0.36988 -0.03694 -0.47499 0.36557 -0.00388 18 1PX 0.06555 -0.02037 -0.06575 -0.08794 -0.02670 19 1PY -0.11102 0.01427 0.01968 0.09071 0.00652 20 1PZ -0.08331 0.01213 0.08301 0.10808 0.01293 21 9 C 1S 0.36982 -0.03636 0.47505 0.36557 0.00431 22 1PX 0.06549 -0.02048 0.06656 -0.08797 0.02698 23 1PY 0.11139 -0.01433 0.02009 -0.09117 0.00634 24 1PZ -0.08283 0.01207 -0.08232 0.10759 -0.01284 25 10 C 1S 0.49948 -0.07289 0.32689 -0.29066 0.03003 26 1PX -0.06196 -0.00080 -0.06746 -0.15351 0.00615 27 1PY 0.05602 -0.01119 -0.22303 -0.22237 -0.01864 28 1PZ 0.07350 -0.00757 0.08339 0.18952 0.00162 29 11 H 1S 0.17750 -0.02868 -0.14401 -0.20641 -0.01947 30 12 H 1S 0.12373 -0.01026 -0.21239 0.21838 0.00297 31 13 H 1S 0.12370 -0.01008 0.21238 0.21837 -0.00246 32 14 H 1S 0.17746 -0.02868 0.14407 -0.20637 0.01936 33 15 H 1S 0.15106 -0.00502 0.16746 0.23255 -0.01447 34 16 H 1S 0.15104 -0.00563 -0.16745 0.23258 0.01423 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 1 1 C 1S -0.02839 0.00411 0.00074 -0.00633 -0.00168 2 1PX 0.00632 -0.03088 0.49862 -0.03041 0.00496 3 1PY -0.02073 -0.00111 -0.00382 0.05558 0.61010 4 1PZ -0.00007 0.00620 -0.24625 0.03344 -0.00248 5 2 H 1S -0.02349 0.01743 -0.30533 0.04317 0.24457 6 3 H 1S -0.01289 -0.01484 0.30131 -0.00146 0.24879 7 4 C 1S 0.02886 0.00455 0.00076 -0.00673 -0.00168 8 1PX -0.00737 -0.03113 0.49858 -0.02959 0.00840 9 1PY -0.02029 0.00059 0.00768 -0.05561 -0.61005 10 1PZ 0.00012 0.00626 -0.24625 0.03309 -0.00512 11 5 H 1S 0.01218 -0.01481 0.30130 -0.00126 0.24877 12 6 H 1S 0.02410 0.01790 -0.30531 0.04256 0.24456 13 7 C 1S -0.30565 -0.01049 -0.00508 -0.01037 -0.00104 14 1PX -0.08512 0.19132 0.00623 0.19589 -0.03599 15 1PY -0.16499 0.30690 -0.00640 -0.29662 0.02585 16 1PZ 0.11026 -0.23801 -0.05717 -0.23894 -0.00484 17 8 C 1S 0.23730 0.05448 -0.01179 0.01601 -0.01129 18 1PX -0.20440 0.08580 -0.04080 -0.27711 0.00112 19 1PY 0.13546 0.36350 0.02603 0.11599 -0.00559 20 1PZ 0.25627 -0.10704 -0.00045 0.34745 -0.05116 21 9 C 1S -0.23733 0.05450 -0.01227 0.01607 -0.01043 22 1PX 0.20729 0.09102 -0.04029 -0.28168 0.00133 23 1PY 0.13664 -0.36297 -0.02444 -0.11764 0.01874 24 1PZ -0.25324 -0.10438 -0.00121 0.34320 -0.05044 25 10 C 1S 0.30570 -0.01049 -0.00418 -0.01045 0.00058 26 1PX 0.09027 0.19687 0.00659 0.19394 -0.04013 27 1PY -0.16439 -0.30581 0.00584 0.29772 -0.02610 28 1PZ -0.10685 -0.23482 -0.05683 -0.23910 0.00074 29 11 H 1S -0.26381 0.26119 0.02689 0.11405 -0.00552 30 12 H 1S 0.19621 0.26262 0.01257 0.08459 -0.00793 31 13 H 1S -0.19626 0.26261 0.01087 0.08469 -0.01719 32 14 H 1S 0.26381 0.26117 0.02712 0.11396 -0.00963 33 15 H 1S -0.26022 -0.14079 0.00860 0.27942 -0.02548 34 16 H 1S 0.26029 -0.14081 0.00834 0.27947 -0.02959 11 12 13 14 15 O O O O O Eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S 0.00116 -0.00427 -0.00349 0.00209 0.01227 2 1PX -0.00520 0.03577 -0.00551 0.44931 0.01918 3 1PY -0.00719 -0.00342 -0.00479 0.00306 0.03807 4 1PZ 0.00109 -0.01393 0.04425 -0.22062 -0.05790 5 2 H 1S 0.00069 -0.02942 0.01299 -0.34640 -0.00391 6 3 H 1S -0.00531 0.02459 -0.01842 0.34788 0.03119 7 4 C 1S -0.00157 0.00403 -0.00352 -0.00252 0.01225 8 1PX 0.00308 -0.03699 0.02544 -0.44864 0.01275 9 1PY 0.00965 -0.00242 0.00470 0.00042 -0.03772 10 1PZ 0.00082 0.01407 0.02906 0.22439 -0.05487 11 5 H 1S -0.00281 -0.02543 0.00552 -0.34873 0.02614 12 6 H 1S -0.00623 0.02946 -0.01099 0.34648 0.00119 13 7 C 1S -0.04867 0.08269 -0.05100 -0.00894 -0.00196 14 1PX 0.17850 0.21036 0.06825 -0.03966 0.44188 15 1PY 0.01406 -0.00440 0.42029 0.01359 0.02890 16 1PZ -0.22854 -0.28604 -0.13603 -0.00981 0.33063 17 8 C 1S -0.04176 -0.03541 0.00281 -0.00773 -0.00236 18 1PX 0.01716 -0.25391 -0.09197 -0.02410 0.32871 19 1PY 0.49533 -0.11285 -0.32709 -0.00096 -0.01705 20 1PZ -0.02785 0.29930 0.08148 -0.05772 0.28167 21 9 C 1S 0.04210 0.03543 0.00204 0.00784 0.00138 22 1PX -0.02754 0.24688 -0.09958 0.01218 0.33411 23 1PY 0.49490 -0.11122 0.32564 0.02175 0.02486 24 1PZ 0.02295 -0.30532 0.07470 0.06056 0.27554 25 10 C 1S 0.04871 -0.08271 -0.05123 0.00543 -0.00524 26 1PX -0.18738 -0.23313 0.07291 0.03971 0.42608 27 1PY 0.01382 -0.00595 -0.42018 -0.01400 -0.02112 28 1PZ 0.22083 0.26743 -0.13439 -0.00303 0.35152 29 11 H 1S 0.16876 0.31502 0.23525 -0.01335 0.02250 30 12 H 1S 0.33681 -0.11988 -0.27381 -0.00246 -0.01694 31 13 H 1S -0.33647 0.11966 -0.27352 -0.01613 -0.01599 32 14 H 1S -0.16869 -0.31485 0.23493 0.02947 0.00637 33 15 H 1S 0.15348 -0.28745 0.20780 0.03579 0.00757 34 16 H 1S -0.15277 0.28764 0.20903 -0.02125 0.01633 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00082 0.01349 0.00670 -0.00034 -0.00596 2 1PX 0.31449 0.04066 0.01148 0.31251 -0.02057 3 1PY 0.00103 0.00957 0.00706 -0.00095 -0.00397 4 1PZ 0.63035 -0.02629 0.00113 0.63339 -0.02664 5 2 H 1S -0.00082 -0.02569 0.00073 -0.00059 0.00277 6 3 H 1S 0.00196 0.02829 -0.00304 0.00100 0.00284 7 4 C 1S 0.00090 -0.01339 0.00671 0.00030 0.00608 8 1PX 0.31481 -0.04032 0.01156 -0.31254 0.02073 9 1PY -0.00204 0.00906 -0.00702 0.00009 -0.00406 10 1PZ 0.63020 0.02664 0.00113 -0.63332 0.02657 11 5 H 1S 0.00215 -0.02819 -0.00305 -0.00094 -0.00295 12 6 H 1S -0.00102 0.02567 0.00072 0.00059 -0.00279 13 7 C 1S 0.00273 -0.00019 0.00013 -0.00020 -0.00141 14 1PX 0.02593 0.33004 -0.34115 0.02317 0.44109 15 1PY -0.01193 0.00230 -0.00210 0.00094 0.00364 16 1PZ 0.03065 0.26561 -0.27267 0.01877 0.35200 17 8 C 1S -0.00804 -0.00020 0.00007 -0.00449 0.00148 18 1PX 0.03066 0.43985 0.43434 -0.00835 -0.33059 19 1PY 0.01776 0.00151 0.00187 0.00179 -0.00236 20 1PZ -0.00160 0.35072 0.34704 -0.01392 -0.26635 21 9 C 1S -0.00813 0.00115 -0.00086 0.00473 0.00005 22 1PX 0.03219 -0.43374 0.42795 0.00803 0.32770 23 1PY -0.01784 -0.00482 0.00482 0.00216 0.00448 24 1PZ -0.00205 -0.35818 0.35478 0.01421 0.27001 25 10 C 1S 0.00252 -0.00005 0.00053 0.00015 0.00107 26 1PX 0.02491 -0.32734 -0.33690 -0.02288 -0.43523 27 1PY 0.01236 -0.00301 -0.00388 0.00056 -0.00355 28 1PZ 0.03196 -0.26890 -0.27774 -0.01915 -0.35932 29 11 H 1S -0.00979 -0.00089 -0.00111 -0.00108 -0.00067 30 12 H 1S 0.01217 -0.00005 0.00079 0.00061 -0.00139 31 13 H 1S 0.01256 -0.00044 0.00104 -0.00067 0.00096 32 14 H 1S -0.01080 -0.00147 0.00097 0.00101 -0.00221 33 15 H 1S -0.01845 0.00061 -0.00042 -0.00102 -0.00037 34 16 H 1S -0.01755 -0.00083 -0.00035 0.00090 0.00053 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S 0.00072 0.00042 -0.01228 0.00155 -0.05298 2 1PX 0.00026 -0.00236 0.38669 0.00019 -0.00840 3 1PY 0.00065 -0.00015 -0.01007 -0.01920 0.57269 4 1PZ -0.00121 0.00314 -0.19061 0.00273 0.00567 5 2 H 1S -0.00049 -0.00291 0.40620 0.00866 -0.26441 6 3 H 1S -0.00133 0.00363 -0.38522 0.01012 -0.25446 7 4 C 1S -0.00068 0.00051 -0.01225 -0.00181 0.05294 8 1PX -0.00023 -0.00224 0.38662 0.00007 0.00509 9 1PY 0.00063 0.00000 0.01310 -0.01901 0.57275 10 1PZ 0.00126 0.00328 -0.19064 -0.00302 -0.00315 11 5 H 1S 0.00134 0.00356 -0.38524 -0.01022 0.25457 12 6 H 1S 0.00047 -0.00298 0.40623 -0.00823 0.26433 13 7 C 1S -0.27559 -0.02261 0.00713 -0.37301 0.06045 14 1PX 0.01128 -0.25192 -0.00401 -0.12541 -0.05838 15 1PY 0.58450 0.01459 0.00374 -0.02199 0.03678 16 1PZ -0.02105 0.31734 0.00416 0.15486 0.07351 17 8 C 1S 0.01077 -0.09655 0.00388 0.13954 -0.03108 18 1PX 0.00283 -0.20045 -0.01273 -0.02689 -0.07809 19 1PY 0.14225 0.02361 0.01084 -0.17671 0.03685 20 1PZ -0.00313 0.24836 -0.00069 0.03586 0.08558 21 9 C 1S -0.01078 -0.09656 0.00396 -0.13880 0.03049 22 1PX -0.00477 -0.20267 -0.01254 0.03039 0.07881 23 1PY 0.14212 -0.02478 -0.01074 -0.17450 0.03504 24 1PZ 0.00214 0.24608 -0.00087 -0.03457 -0.08409 25 10 C 1S 0.27563 -0.02249 0.00681 0.37177 -0.05909 26 1PX -0.01886 -0.25869 -0.00393 0.12800 0.05814 27 1PY 0.58441 -0.01586 -0.00371 -0.02048 0.03623 28 1PZ 0.01752 0.31141 0.00418 -0.15413 -0.07251 29 11 H 1S -0.05693 0.40076 0.00001 0.45742 0.01998 30 12 H 1S -0.22335 0.08134 -0.00872 0.06405 -0.00031 31 13 H 1S 0.22328 0.08129 -0.00865 -0.06267 -0.00138 32 14 H 1S 0.05688 0.40050 0.00020 -0.45714 -0.02054 33 15 H 1S -0.09144 -0.23738 -0.00122 0.23416 0.06982 34 16 H 1S 0.09150 -0.23765 -0.00124 -0.23491 -0.06898 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S 0.01775 -0.00402 0.02481 -0.02365 -0.01400 2 1PX 0.00458 0.00858 -0.00010 -0.00600 -0.00091 3 1PY -0.15514 -0.00249 0.01865 0.01388 -0.01070 4 1PZ -0.00024 -0.00319 0.00472 0.00240 -0.00152 5 2 H 1S 0.07044 0.01254 -0.02539 0.00498 0.01344 6 3 H 1S 0.06666 -0.00533 -0.01691 0.01299 0.01184 7 4 C 1S -0.01787 -0.00372 0.02464 0.02388 -0.01414 8 1PX -0.00398 0.00868 -0.00002 0.00599 -0.00093 9 1PY -0.15510 0.00429 -0.01871 0.01376 0.01066 10 1PZ -0.00044 -0.00312 0.00489 -0.00233 -0.00160 11 5 H 1S -0.06641 -0.00465 -0.01663 -0.01321 0.01181 12 6 H 1S -0.07056 0.01331 -0.02536 -0.00515 0.01356 13 7 C 1S 0.26381 -0.25655 -0.05479 -0.04342 -0.29549 14 1PX -0.20367 0.09786 0.08268 0.07915 -0.06301 15 1PY 0.14893 -0.15887 -0.06731 0.24026 -0.23676 16 1PZ 0.25307 -0.12167 -0.10396 -0.10021 0.08024 17 8 C 1S -0.15767 0.10473 0.43967 -0.19561 0.10426 18 1PX -0.26107 0.05939 -0.09013 -0.04432 0.20085 19 1PY 0.14647 -0.44843 0.05259 -0.37635 0.13949 20 1PZ 0.32755 -0.07163 0.11226 0.05719 -0.25017 21 9 C 1S 0.15683 0.10696 0.43817 0.19665 0.10687 22 1PX 0.26420 0.05713 -0.09153 0.04697 0.20710 23 1PY 0.14421 0.45066 -0.05121 -0.37515 -0.14239 24 1PZ -0.32318 -0.07670 0.11116 -0.05098 -0.24700 25 10 C 1S -0.26136 -0.26073 -0.05515 0.04669 -0.29525 26 1PX 0.20380 0.09969 0.08430 -0.08235 -0.06805 27 1PY 0.14851 0.16128 0.06650 0.23734 0.23918 28 1PZ -0.25103 -0.12223 -0.10252 0.09640 0.07848 29 11 H 1S 0.01630 0.10599 -0.03559 -0.15273 0.33675 30 12 H 1S 0.00887 0.34644 -0.33514 0.46274 -0.21335 31 13 H 1S -0.01177 0.34632 -0.33251 -0.46237 -0.21867 32 14 H 1S -0.01773 0.10804 -0.03593 0.14861 0.33835 33 15 H 1S 0.22203 -0.16940 -0.37961 0.04697 0.22350 34 16 H 1S -0.22069 -0.17067 -0.37978 -0.05131 0.22307 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.53887 -0.05365 -0.37810 -0.02041 2 1PX -0.07290 -0.43256 -0.04796 -0.04798 3 1PY -0.20278 0.04769 -0.29452 0.00601 4 1PZ 0.03590 0.21216 0.02356 0.02840 5 2 H 1S -0.33571 -0.32922 0.32742 -0.02753 6 3 H 1S -0.21937 0.36603 0.41305 0.05505 7 4 C 1S -0.53875 0.11649 -0.36357 0.02491 8 1PX 0.07407 0.43439 0.02446 0.04793 9 1PY -0.20230 0.00083 0.29852 0.00274 10 1PZ -0.03675 -0.21308 -0.01144 -0.02863 11 5 H 1S 0.21923 -0.43021 0.34497 -0.05981 12 6 H 1S 0.33561 0.26940 0.37854 0.02313 13 7 C 1S -0.00181 -0.00144 0.00821 0.01961 14 1PX 0.00915 -0.02459 0.00757 0.18407 15 1PY 0.00852 -0.00463 0.00566 0.00419 16 1PZ -0.01049 0.03019 -0.00659 -0.22897 17 8 C 1S 0.00446 -0.04492 0.01669 0.35933 18 1PX -0.00920 0.02051 -0.00232 -0.10417 19 1PY -0.01804 0.01851 0.00416 -0.08882 20 1PZ -0.00013 -0.01244 0.02248 0.13273 21 9 C 1S -0.00458 0.04201 0.01952 -0.36006 22 1PX 0.00930 -0.02036 -0.00482 0.10750 23 1PY -0.01775 0.01880 -0.00201 -0.08833 24 1PZ 0.00047 0.00832 0.02265 -0.13124 25 10 C 1S 0.00197 0.00007 0.00805 -0.01978 26 1PX -0.00937 0.02362 0.00930 -0.18692 27 1PY 0.00831 -0.00346 -0.00632 0.00328 28 1PZ 0.01027 -0.02863 -0.00848 0.22718 29 11 H 1S -0.01108 0.02793 -0.01501 -0.21077 30 12 H 1S 0.01609 0.00800 -0.01782 -0.14255 31 13 H 1S -0.01579 -0.00528 -0.01699 0.14296 32 14 H 1S 0.01093 -0.02532 -0.01665 0.21121 33 15 H 1S 0.01032 -0.04756 -0.03348 0.41868 34 16 H 1S -0.01050 0.05283 -0.02988 -0.41756 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00195 1.11003 3 1PY 0.06646 0.00332 1.03319 4 1PZ -0.00112 -0.05563 -0.00176 1.02803 5 2 H 1S 0.55438 -0.62392 0.42282 0.30902 0.85996 6 3 H 1S 0.55330 0.62246 0.42409 -0.30718 -0.00607 7 4 C 1S 0.32464 0.00051 -0.51250 -0.00080 -0.00364 8 1PX -0.00239 0.29051 0.00243 0.35085 0.01077 9 1PY 0.51249 0.00108 -0.61029 -0.00166 -0.01765 10 1PZ 0.00138 0.35078 -0.00264 0.82622 -0.00623 11 5 H 1S -0.00362 -0.00955 0.01476 0.00548 0.09098 12 6 H 1S -0.00363 0.01066 0.01773 -0.00617 -0.02597 13 7 C 1S -0.00210 -0.00218 -0.00157 0.00128 0.00065 14 1PX 0.01078 0.01195 0.00921 -0.00551 -0.00235 15 1PY -0.00044 -0.00090 -0.00022 0.00014 0.00019 16 1PZ 0.00795 0.00916 0.00667 -0.00423 -0.00138 17 8 C 1S -0.00760 -0.00572 -0.00454 0.00271 0.00076 18 1PX 0.00575 -0.00339 0.00169 -0.01066 -0.00160 19 1PY 0.00008 -0.00156 0.00014 -0.00029 -0.00022 20 1PZ 0.00005 -0.00449 -0.00069 -0.00604 -0.00060 21 9 C 1S -0.00077 -0.00350 -0.00052 -0.00545 -0.00063 22 1PX -0.00152 -0.00019 -0.00245 0.00559 0.00030 23 1PY -0.00086 -0.00133 -0.00011 -0.00235 0.00049 24 1PZ -0.00240 -0.00540 -0.00215 -0.00452 0.00025 25 10 C 1S -0.00059 -0.00061 -0.00045 0.00010 -0.00005 26 1PX 0.00085 0.00423 0.00253 0.00623 0.00167 27 1PY -0.00033 -0.00020 -0.00023 -0.00004 0.00028 28 1PZ 0.00053 0.00403 0.00181 0.00584 0.00141 29 11 H 1S -0.00033 0.00043 -0.00023 0.00036 -0.00021 30 12 H 1S -0.00098 -0.00029 -0.00052 0.00132 0.00013 31 13 H 1S 0.00059 0.00076 -0.00027 0.00094 -0.00045 32 14 H 1S 0.00011 -0.00015 -0.00001 -0.00090 -0.00012 33 15 H 1S 0.00060 0.00068 -0.00131 0.00031 0.00020 34 16 H 1S -0.00006 0.00408 -0.00106 0.00898 0.00223 6 7 8 9 10 6 3 H 1S 0.85182 7 4 C 1S -0.00362 1.11725 8 1PX -0.00945 0.00233 1.11010 9 1PY -0.01484 -0.06643 -0.00264 1.03317 10 1PZ 0.00545 -0.00137 -0.05561 0.00147 1.02815 11 5 H 1S -0.02603 0.55330 0.62478 -0.41926 -0.30909 12 6 H 1S 0.09098 0.55438 -0.62154 -0.42765 0.30717 13 7 C 1S 0.00294 -0.00059 -0.00061 0.00045 0.00009 14 1PX -0.00710 0.00084 0.00428 -0.00255 0.00635 15 1PY 0.00098 0.00034 0.00027 -0.00027 0.00013 16 1PZ -0.00248 0.00049 0.00394 -0.00177 0.00573 17 8 C 1S 0.00619 -0.00075 -0.00341 0.00055 -0.00526 18 1PX -0.01989 -0.00158 -0.00038 0.00244 0.00533 19 1PY -0.00027 0.00082 0.00124 -0.00008 0.00225 20 1PZ -0.01620 -0.00229 -0.00520 0.00206 -0.00438 21 9 C 1S 0.00019 -0.00769 -0.00583 0.00452 0.00268 22 1PX -0.00069 0.00582 -0.00331 -0.00170 -0.01055 23 1PY 0.00044 -0.00015 0.00140 0.00022 0.00020 24 1PZ -0.00090 -0.00012 -0.00479 0.00081 -0.00614 25 10 C 1S 0.00086 -0.00205 -0.00217 0.00152 0.00124 26 1PX -0.00174 0.01063 0.01189 -0.00900 -0.00544 27 1PY 0.00104 0.00056 0.00104 -0.00033 -0.00024 28 1PZ -0.00059 0.00808 0.00938 -0.00671 -0.00433 29 11 H 1S 0.00190 0.00016 -0.00007 -0.00002 -0.00086 30 12 H 1S 0.00648 0.00058 0.00072 0.00027 0.00089 31 13 H 1S 0.00036 -0.00091 -0.00024 0.00047 0.00126 32 14 H 1S 0.00047 -0.00033 0.00041 0.00024 0.00033 33 15 H 1S 0.00148 0.00001 0.00432 0.00108 0.00939 34 16 H 1S 0.00885 0.00055 0.00058 0.00125 0.00020 11 12 13 14 15 11 5 H 1S 0.85181 12 6 H 1S -0.00606 0.85995 13 7 C 1S 0.00088 -0.00006 1.10525 14 1PX -0.00179 0.00170 0.03871 1.00603 15 1PY -0.00106 -0.00026 0.01516 0.02129 0.98082 16 1PZ -0.00060 0.00139 -0.04910 -0.03349 -0.02646 17 8 C 1S 0.00020 -0.00063 0.32463 -0.26668 0.27772 18 1PX -0.00071 0.00032 0.25836 0.44018 0.21359 19 1PY -0.00044 -0.00050 -0.30542 0.22180 -0.10848 20 1PZ -0.00089 0.00025 -0.32069 0.65508 -0.25750 21 9 C 1S 0.00609 0.00076 -0.00331 0.00676 0.01267 22 1PX -0.01965 -0.00158 0.00454 0.00681 0.00795 23 1PY 0.00004 0.00022 -0.02075 -0.00198 0.03182 24 1PZ -0.01637 -0.00059 -0.00490 -0.00104 -0.01021 25 10 C 1S 0.00288 0.00064 0.26360 -0.01551 -0.47552 26 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0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00767 27 1PY 0.00000 0.98055 28 1PZ 0.00000 0.00000 1.02108 29 11 H 1S 0.00000 0.00000 0.00000 0.86293 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85257 32 14 H 1S 0.00000 0.86293 33 15 H 1S 0.00000 0.00000 0.84510 34 16 H 1S 0.00000 0.00000 0.00000 0.84520 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.11003 3 1PY 1.03319 4 1PZ 1.02803 5 2 H 1S 0.85996 6 3 H 1S 0.85182 7 4 C 1S 1.11725 8 1PX 1.11010 9 1PY 1.03317 10 1PZ 1.02815 11 5 H 1S 0.85181 12 6 H 1S 0.85995 13 7 C 1S 1.10525 14 1PX 1.00603 15 1PY 0.98082 16 1PZ 1.02244 17 8 C 1S 1.12078 18 1PX 1.04267 19 1PY 1.10303 20 1PZ 1.05794 21 9 C 1S 1.12080 22 1PX 1.04480 23 1PY 1.10269 24 1PZ 1.05618 25 10 C 1S 1.10525 26 1PX 1.00767 27 1PY 0.98055 28 1PZ 1.02108 29 11 H 1S 0.86293 30 12 H 1S 0.85258 31 13 H 1S 0.85257 32 14 H 1S 0.86293 33 15 H 1S 0.84510 34 16 H 1S 0.84520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288501 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859959 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851822 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851806 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859946 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114540 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324417 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.324479 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.852574 0.000000 0.000000 0.000000 14 H 0.000000 0.862930 0.000000 0.000000 15 H 0.000000 0.000000 0.845104 0.000000 16 H 0.000000 0.000000 0.000000 0.845198 Mulliken charges: 1 1 C -0.288501 2 H 0.140041 3 H 0.148178 4 C -0.288658 5 H 0.148194 6 H 0.140054 7 C -0.114540 8 C -0.324417 9 C -0.324479 10 C -0.114553 11 H 0.137067 12 H 0.147421 13 H 0.147426 14 H 0.137070 15 H 0.154896 16 H 0.154802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000281 4 C -0.000411 7 C 0.022527 8 C -0.022195 9 C -0.022157 10 C 0.022517 APT charges: 1 1 C -0.288501 2 H 0.140041 3 H 0.148178 4 C -0.288658 5 H 0.148194 6 H 0.140054 7 C -0.114540 8 C -0.324417 9 C -0.324479 10 C -0.114553 11 H 0.137067 12 H 0.147421 13 H 0.147426 14 H 0.137070 15 H 0.154896 16 H 0.154802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000281 4 C -0.000411 7 C 0.022527 8 C -0.022195 9 C -0.022157 10 C 0.022517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0005 Z= -0.0384 Tot= 0.0949 N-N= 1.329676671608D+02 E-N=-2.239834281672D+02 KE=-2.079570504880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986468 3 O -0.940471 -0.934247 4 O -0.809422 -0.811144 5 O -0.752261 -0.773717 6 O -0.676068 -0.681792 7 O -0.620683 -0.599653 8 O -0.584405 -0.577317 9 O -0.550374 -0.498389 10 O -0.526689 -0.485391 11 O -0.520767 -0.505437 12 O -0.455681 -0.459183 13 O -0.439379 -0.442342 14 O -0.438291 -0.466710 15 O -0.436686 -0.417864 16 O -0.387496 -0.375512 17 O -0.350915 -0.350708 18 V 0.011041 -0.262943 19 V 0.046791 -0.239685 20 V 0.073958 -0.220882 21 V 0.161493 -0.180548 22 V 0.190062 -0.207061 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215857 -0.145940 27 V 0.216132 -0.181606 28 V 0.230469 -0.239182 29 V 0.232566 -0.194290 30 V 0.234020 -0.193594 31 V 0.236314 -0.217053 32 V 0.243669 -0.191400 33 V 0.243686 -0.218335 34 V 0.245512 -0.208694 Total kinetic energy from orbitals=-2.079570504880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 -0.072 52.732 -15.582 0.002 24.008 This type of calculation cannot be archived. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:23:15 2018.