Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3572. 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 14-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 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 1.26292 0.70122 -0.285 C 1.25766 -0.70989 -0.28494 H 1.85131 1.21629 -1.04388 H 1.84193 -1.22939 -1.04397 C 0.38479 1.40923 0.50948 C 0.37433 -1.41129 0.50975 H 0.06752 1.0405 1.47993 H 0.27493 2.48001 0.4004 H 0.2569 -2.48132 0.40102 H 0.06019 -1.04017 1.48035 C -1.45868 -0.68612 -0.25397 C -1.45419 0.6956 -0.25405 H -1.29713 -1.23892 -1.17155 H -1.98835 -1.24037 0.51073 H -1.97961 1.2535 0.51086 H -1.28867 1.24733 -1.17153 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089667 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379765 3.391073 2.144987 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085537 8 H 2.147092 3.407483 2.483529 4.278008 1.081914 9 H 3.407531 2.147097 4.278107 2.483475 3.894167 10 H 2.755984 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438210 3.897946 2.115202 13 H 3.332262 2.755526 3.994630 3.141670 3.559132 14 H 3.869586 3.383947 4.816116 4.133797 3.556987 15 H 3.384145 3.868872 4.134562 4.815232 2.369524 16 H 2.755861 3.331752 3.142728 3.993879 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654551 0.000000 8 H 3.894105 1.811240 0.000000 9 H 1.081938 3.688245 4.961369 0.000000 10 H 1.085578 2.080681 3.688370 1.811237 0.000000 11 C 2.114014 2.883901 3.668517 2.568066 2.332416 12 C 2.892382 2.332641 2.569491 3.667398 2.883469 13 H 2.377027 3.753444 4.332769 2.536047 2.985695 14 H 2.368860 3.219983 4.356127 2.567718 2.275252 15 H 3.555583 2.274904 2.568950 4.354651 3.218947 16 H 3.558164 2.985339 2.536795 4.331808 3.752939 11 12 13 14 15 11 C 0.000000 12 C 1.381734 0.000000 13 H 1.083345 2.146825 0.000000 14 H 1.082818 2.148998 1.818744 0.000000 15 H 2.149067 1.082782 3.083581 2.493883 0.000000 16 H 2.146876 1.083317 2.486268 3.083536 1.818765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993524 3.8662812 2.4556037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.386569148292 1.325111869176 -0.538575727325 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 C2 Shell 2 SP 6 bf 5 - 8 2.376636747737 -1.341501463926 -0.538451005400 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 H3 Shell 3 S 6 bf 9 - 9 3.498474556251 2.298451218715 -1.972639756692 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 H4 Shell 4 S 6 bf 10 - 10 3.480747035398 -2.323208520782 -1.972809832044 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 C5 Shell 5 SP 6 bf 11 - 14 0.727142049495 2.663062537699 0.962775780456 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 C6 Shell 6 SP 6 bf 15 - 18 0.707384962775 -2.666945924902 0.963287896238 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 H7 Shell 7 S 6 bf 19 - 19 0.127584859862 1.966261930994 2.796654836937 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 H8 Shell 8 S 6 bf 20 - 20 0.519544295440 4.686545375996 0.756648233334 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 H9 Shell 9 S 6 bf 21 - 21 0.485470643538 -4.689020917230 0.757816084084 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 H10 Shell 10 S 6 bf 22 - 22 0.113740726212 -1.965630762465 2.797456080817 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 C11 Shell 11 SP 6 bf 23 - 26 -2.756503825791 -1.296584563474 -0.479928076791 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 C12 Shell 12 SP 6 bf 27 - 30 -2.748020845181 1.314501056940 -0.480086813786 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 H13 Shell 13 S 6 bf 31 - 31 -2.451224238202 -2.341225169733 -2.213901092078 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 -3.757442625502 -2.343950154817 0.965134158670 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 -3.740928308826 2.368777376751 0.965393051150 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 -2.435229596213 2.357113987058 -2.213878415364 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 144.0477503258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215722 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=5.67D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.42070 -0.30448 -0.28750 -0.26952 0.18332 2 1PX -0.08943 -0.01544 0.08241 -0.14918 0.01656 3 1PY -0.06819 0.06920 -0.20503 0.20458 0.12107 4 1PZ 0.05898 -0.01171 -0.06466 0.17734 0.00857 5 2 C 1S 0.42077 -0.30366 0.28817 -0.26971 -0.18315 6 1PX -0.08896 -0.01623 -0.08384 -0.15066 -0.01549 7 1PY 0.06880 -0.06967 -0.20427 -0.20333 0.12125 8 1PZ 0.05899 -0.01152 0.06470 0.17736 -0.00884 9 3 H 1S 0.13869 -0.12384 -0.13503 -0.18300 0.11924 10 4 H 1S 0.13872 -0.12346 0.13533 -0.18310 -0.11902 11 5 C 1S 0.34926 -0.09005 -0.47049 0.36873 0.04118 12 1PX 0.04113 -0.11774 -0.05592 -0.05816 0.16472 13 1PY -0.09862 0.04025 -0.01092 0.08518 -0.02362 14 1PZ -0.05780 0.03557 0.05751 0.12097 -0.05081 15 6 C 1S 0.34947 -0.08862 0.47067 0.36860 -0.04146 16 1PX 0.04180 -0.11799 0.05615 -0.05883 -0.16494 17 1PY 0.09829 -0.03940 -0.01132 -0.08475 -0.02254 18 1PZ -0.05785 0.03537 -0.05759 0.12105 0.05059 19 7 H 1S 0.16151 -0.00800 -0.17526 0.23629 -0.03417 20 8 H 1S 0.12140 -0.01664 -0.22677 0.21654 -0.00738 21 9 H 1S 0.12151 -0.01596 0.22683 0.21649 0.00734 22 10 H 1S 0.16157 -0.00748 0.17523 0.23627 0.03384 23 11 C 1S 0.27715 0.50632 0.11856 -0.12786 0.40898 24 1PX 0.04615 -0.04437 0.03266 0.05714 -0.03795 25 1PY 0.06268 0.14404 -0.08554 -0.08347 -0.27828 26 1PZ 0.01257 -0.00510 0.01097 0.06224 -0.00322 27 12 C 1S 0.27702 0.50597 -0.12017 -0.12820 -0.40897 28 1PX 0.04570 -0.04535 -0.03298 0.05766 0.03595 29 1PY -0.06306 -0.14399 -0.08481 0.08287 -0.27856 30 1PZ 0.01256 -0.00510 -0.01089 0.06218 0.00316 31 13 H 1S 0.11897 0.19674 0.08176 -0.05934 0.27194 32 14 H 1S 0.11326 0.21080 0.07900 -0.01894 0.28968 33 15 H 1S 0.11320 0.21055 -0.07967 -0.01915 -0.28970 34 16 H 1S 0.11890 0.19649 -0.08239 -0.05952 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.28058 -0.00144 0.02496 -0.01983 0.01997 2 1PX 0.07114 -0.13139 0.20751 0.18537 -0.14096 3 1PY 0.16626 -0.29677 -0.03882 -0.28684 -0.05466 4 1PZ -0.11732 0.23166 -0.13225 -0.15998 0.07144 5 2 C 1S -0.28058 -0.00129 0.02516 -0.01992 0.01961 6 1PX -0.06981 -0.12913 0.20789 0.18751 -0.13975 7 1PY 0.16696 0.29768 0.03714 0.28546 0.05568 8 1PZ 0.11747 0.23156 -0.13237 -0.16007 0.07035 9 3 H 1S 0.25955 -0.24397 0.13824 0.04718 -0.10260 10 4 H 1S -0.25964 -0.24383 0.13845 0.04714 -0.10191 11 5 C 1S -0.23983 -0.06003 -0.00915 -0.00422 -0.02863 12 1PX 0.14953 -0.01681 -0.08282 -0.24082 0.00995 13 1PY -0.11984 -0.34608 0.09913 0.04893 -0.05053 14 1PZ -0.25287 0.15549 0.15883 0.30671 -0.14758 15 6 C 1S 0.23977 -0.06016 -0.00931 -0.00424 -0.02892 16 1PX -0.15030 -0.01425 -0.08345 -0.24112 0.00981 17 1PY -0.11851 0.34634 -0.09842 -0.04738 0.04762 18 1PZ 0.25313 0.15528 0.15877 0.30668 -0.14835 19 7 H 1S -0.24386 0.14813 0.10470 0.23686 -0.10480 20 8 H 1S -0.18749 -0.26305 0.05779 0.03516 -0.03491 21 9 H 1S 0.18732 -0.26320 0.05767 0.03534 -0.03292 22 10 H 1S 0.24401 0.14800 0.10457 0.23674 -0.10595 23 11 C 1S -0.14385 -0.01020 -0.00304 -0.02075 -0.02213 24 1PX 0.03217 0.00589 -0.20037 0.10918 -0.11769 25 1PY 0.09357 0.09561 -0.04402 -0.19141 -0.56090 26 1PZ 0.04995 0.13632 0.42615 -0.22195 0.02982 27 12 C 1S 0.14383 -0.01052 -0.00308 -0.02077 -0.02200 28 1PX -0.03155 0.00534 -0.20000 0.11050 -0.11395 29 1PY 0.09381 -0.09582 0.04535 0.19065 0.56169 30 1PZ -0.04952 0.13637 0.42617 -0.22207 0.03010 31 13 H 1S -0.12490 -0.11907 -0.24204 0.19877 0.17008 32 14 H 1S -0.07759 0.02129 0.28217 -0.07445 0.25512 33 15 H 1S 0.07778 0.02110 0.28213 -0.07451 0.25535 34 16 H 1S 0.12466 -0.11928 -0.24208 0.19883 0.16992 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S -0.06362 0.02300 0.06558 -0.04698 0.02028 2 1PX 0.14244 0.28504 0.25168 -0.04086 0.14713 3 1PY 0.00324 0.18360 0.02478 0.38728 -0.00573 4 1PZ -0.20116 0.27639 -0.20640 -0.19817 -0.13760 5 2 C 1S 0.06374 0.02320 -0.06558 -0.04693 -0.02030 6 1PX -0.14318 0.28415 -0.25078 -0.04357 -0.14726 7 1PY 0.00487 -0.18579 0.02603 -0.38697 -0.00503 8 1PZ 0.20145 0.27617 0.20689 -0.19853 0.13743 9 3 H 1S 0.12664 0.05420 0.27278 0.22231 0.16201 10 4 H 1S -0.12723 0.05461 -0.27248 0.22268 -0.16180 11 5 C 1S -0.05080 -0.00694 -0.05271 -0.00574 -0.01050 12 1PX -0.08576 0.31263 -0.11364 -0.07513 -0.10631 13 1PY 0.48490 -0.04736 -0.01107 -0.32952 -0.05667 14 1PZ -0.11812 0.22607 0.29493 0.03728 0.23668 15 6 C 1S 0.05065 -0.00709 0.05268 -0.00575 0.01050 16 1PX 0.08917 0.31313 0.11407 -0.07319 0.10573 17 1PY 0.48446 0.04515 -0.01166 0.33032 -0.05715 18 1PZ 0.11720 0.22668 -0.29445 0.03753 -0.23680 19 7 H 1S -0.18696 0.09103 0.20061 0.15833 0.18453 20 8 H 1S 0.34731 -0.08482 -0.05396 -0.26961 -0.06270 21 9 H 1S -0.34740 -0.08492 0.05362 -0.26983 0.06245 22 10 H 1S 0.18640 0.09148 -0.20030 0.15866 -0.18449 23 11 C 1S 0.02229 0.01002 0.00112 -0.00352 0.00034 24 1PX -0.00060 -0.30366 0.11900 0.16808 -0.15844 25 1PY -0.00517 -0.03311 -0.00230 -0.10924 -0.00044 26 1PZ 0.04554 -0.18933 -0.26992 0.04917 0.37586 27 12 C 1S -0.02242 0.01003 -0.00108 -0.00361 -0.00035 28 1PX -0.00005 -0.30289 -0.11927 0.16865 0.15862 29 1PY -0.00188 0.03507 -0.00139 0.10813 -0.00150 30 1PZ -0.04545 -0.18980 0.26973 0.04925 -0.37570 31 13 H 1S -0.02397 0.09155 0.19984 0.03140 -0.27947 32 14 H 1S 0.03570 0.02530 -0.20540 0.00877 0.28242 33 15 H 1S -0.03426 0.02466 0.20546 0.00892 -0.28240 34 16 H 1S 0.02503 0.09183 -0.19973 0.03131 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03066 0.09827 1 1 C 1S -0.00028 0.00636 -0.00420 -0.01678 -0.05366 2 1PX 0.21728 0.33507 -0.22767 -0.34455 -0.30353 3 1PY 0.03508 0.01948 -0.04645 -0.00822 -0.00173 4 1PZ 0.26342 0.28869 -0.20798 -0.29354 -0.29855 5 2 C 1S 0.00070 0.00639 -0.00430 0.01677 0.05371 6 1PX -0.19553 0.34808 -0.22999 0.34264 0.30367 7 1PY 0.03537 -0.02422 0.04825 -0.01036 -0.00402 8 1PZ -0.24465 0.30449 -0.21014 0.29168 0.29861 9 3 H 1S -0.05396 -0.00503 -0.03360 0.01080 0.00099 10 4 H 1S 0.05348 -0.00828 -0.03351 -0.01116 -0.00101 11 5 C 1S -0.05885 -0.04261 -0.08134 0.01787 -0.04916 12 1PX 0.46955 0.02081 0.48027 0.03233 0.34801 13 1PY 0.15961 0.03321 0.14308 -0.00592 0.09691 14 1PZ 0.26316 -0.05081 0.28374 0.02281 0.17983 15 6 C 1S 0.05615 -0.04630 -0.08127 -0.01856 0.04936 16 1PX -0.46589 0.04954 0.47923 -0.02809 -0.34788 17 1PY 0.16037 -0.04336 -0.14632 -0.00696 0.09955 18 1PZ -0.26554 -0.03428 0.28366 -0.02025 -0.18010 19 7 H 1S -0.00968 -0.09684 0.01169 0.07281 0.01733 20 8 H 1S 0.04160 0.00751 0.00706 0.00181 -0.02129 21 9 H 1S -0.04101 0.00994 0.00712 -0.00189 0.02130 22 10 H 1S 0.00353 -0.09725 0.01232 -0.07275 -0.01731 23 11 C 1S -0.02320 0.07597 0.04508 0.07042 -0.05860 24 1PX 0.23270 0.46979 0.21166 0.48773 -0.34849 25 1PY 0.01876 -0.10225 -0.04257 -0.07215 0.05755 26 1PZ 0.11464 0.18230 0.08993 0.19737 -0.14657 27 12 C 1S 0.02787 0.07423 0.04567 -0.06984 0.05840 28 1PX -0.20307 0.48427 0.21666 -0.48649 0.34850 29 1PY 0.02651 0.09765 0.04175 -0.06847 0.05513 30 1PZ -0.10319 0.18904 0.09178 -0.19657 0.14634 31 13 H 1S -0.07494 0.02580 0.04291 -0.03112 0.00192 32 14 H 1S -0.05190 0.01172 0.04879 -0.04291 -0.00082 33 15 H 1S 0.05244 0.00846 0.04832 0.04321 0.00075 34 16 H 1S 0.07638 0.02117 0.04260 0.03146 -0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S -0.14352 0.07191 0.00627 0.02404 0.24179 2 1PX -0.05489 -0.29648 -0.00675 -0.00112 -0.07177 3 1PY 0.56939 0.06351 -0.03701 0.01729 0.15120 4 1PZ 0.04723 0.29503 -0.00633 0.00461 0.06972 5 2 C 1S 0.14337 0.07228 -0.00630 0.02407 0.24217 6 1PX 0.05936 -0.29699 0.00655 -0.00123 -0.07290 7 1PY 0.56905 -0.06096 -0.03706 -0.01712 -0.15016 8 1PZ -0.04746 0.29521 0.00630 0.00456 0.06973 9 3 H 1S -0.11080 0.31079 0.01449 -0.02074 -0.16599 10 4 H 1S 0.11070 0.31079 -0.01453 -0.02071 -0.16609 11 5 C 1S -0.03947 -0.14392 0.02917 -0.01871 -0.14524 12 1PX -0.12913 -0.21988 0.00106 -0.00905 -0.10794 13 1PY 0.22625 0.09013 0.00187 0.03994 0.40430 14 1PZ 0.02682 0.31170 0.00554 -0.01828 -0.07981 15 6 C 1S 0.03957 -0.14404 -0.02922 -0.01858 -0.14537 16 1PX 0.13092 -0.22060 -0.00101 -0.00933 -0.11083 17 1PY 0.22556 -0.08835 0.00201 -0.03993 -0.40379 18 1PZ -0.02708 0.31202 -0.00560 -0.01830 -0.07999 19 7 H 1S 0.07521 -0.20582 -0.01958 0.03858 0.28577 20 8 H 1S -0.24687 0.04545 -0.02648 -0.02811 -0.29826 21 9 H 1S 0.24702 0.04572 0.02666 -0.02830 -0.29839 22 10 H 1S -0.07518 -0.20604 0.01960 0.03858 0.28619 23 11 C 1S 0.01086 0.00311 0.20496 -0.02542 -0.01611 24 1PX 0.00033 0.01143 0.07070 0.17221 -0.00039 25 1PY 0.02361 -0.00188 0.62737 0.01930 0.01642 26 1PZ 0.00048 -0.00452 0.02510 -0.39955 0.04769 27 12 C 1S -0.01090 0.00311 -0.20528 -0.02445 -0.01630 28 1PX -0.00017 0.01140 -0.06570 0.17210 -0.00054 29 1PY 0.02359 0.00186 0.62758 -0.02332 -0.01599 30 1PZ -0.00051 -0.00454 -0.02694 -0.39909 0.04760 31 13 H 1S 0.00329 -0.00745 0.16596 -0.36624 0.06335 32 14 H 1S 0.00912 0.00535 0.16656 0.41223 -0.02790 33 15 H 1S -0.00904 0.00535 -0.16447 0.41264 -0.02794 34 16 H 1S -0.00329 -0.00750 -0.16742 -0.36521 0.06323 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 -0.35205 -0.34063 -0.00697 -0.07383 0.15221 2 1PX 0.24873 -0.13142 0.05812 -0.04268 -0.07950 3 1PY -0.03217 0.05568 -0.03308 -0.00465 -0.28354 4 1PZ -0.17403 0.15563 -0.08033 0.07046 0.10126 5 2 C 1S 0.35214 0.34019 -0.00562 0.07371 -0.15056 6 1PX -0.24872 0.13165 0.05858 0.04250 0.07779 7 1PY -0.03037 0.05494 0.03331 -0.00491 -0.28540 8 1PZ 0.17380 -0.15543 -0.08077 -0.07035 -0.10199 9 3 H 1S 0.04789 0.40008 -0.05125 0.11441 0.10918 10 4 H 1S -0.04830 -0.39948 -0.05232 -0.11417 -0.11139 11 5 C 1S 0.21324 0.16656 0.39962 -0.00852 0.18672 12 1PX 0.23201 -0.01958 -0.04535 -0.01072 -0.04994 13 1PY -0.03967 -0.11607 0.14230 -0.01535 0.36983 14 1PZ -0.34152 0.15081 0.14481 -0.01128 -0.00717 15 6 C 1S -0.21331 -0.16732 0.39972 0.00805 -0.18652 16 1PX -0.23214 0.01897 -0.04636 0.01082 0.05178 17 1PY -0.03777 -0.11566 -0.14286 -0.01531 0.36967 18 1PZ 0.34136 -0.15131 0.14481 0.01106 0.00843 19 7 H 1S 0.20170 -0.31372 -0.32142 -0.00285 -0.02535 20 8 H 1S -0.14842 0.00189 -0.38394 0.00031 -0.43420 21 9 H 1S 0.14856 -0.00089 -0.38473 0.00014 0.43428 22 10 H 1S -0.20147 0.31442 -0.32109 0.00331 0.02406 23 11 C 1S -0.00710 -0.08910 0.09940 0.47097 -0.02669 24 1PX 0.01918 0.03848 -0.02282 -0.13202 -0.00511 25 1PY -0.00761 -0.02389 -0.06775 0.03144 -0.04041 26 1PZ 0.00276 -0.01447 -0.01964 0.06228 0.02912 27 12 C 1S 0.00703 0.08895 0.09916 -0.47057 0.02706 28 1PX -0.01918 -0.03857 -0.02222 0.13204 0.00482 29 1PY -0.00753 -0.02374 0.06819 0.03084 -0.04017 30 1PZ -0.00279 0.01459 -0.01954 -0.06253 -0.02920 31 13 H 1S 0.00443 0.03607 -0.10363 -0.25318 0.01872 32 14 H 1S 0.00313 0.07173 -0.07830 -0.40788 -0.02335 33 15 H 1S -0.00304 -0.07164 -0.07826 0.40761 0.02305 34 16 H 1S -0.00438 -0.03586 -0.10357 0.25265 -0.01912 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29776 -0.01253 0.01761 -0.06272 2 1PX -0.06909 0.01068 0.03828 -0.19834 3 1PY -0.24395 0.02377 0.01467 -0.05129 4 1PZ 0.12828 -0.01422 -0.02825 0.26132 5 2 C 1S -0.29868 0.01274 0.01771 0.06276 6 1PX -0.06704 -0.00996 0.03885 0.19775 7 1PY 0.24297 0.02367 -0.01539 -0.05281 8 1PZ 0.12805 0.01380 -0.02914 -0.26121 9 3 H 1S 0.39646 -0.01131 -0.05095 0.28381 10 4 H 1S 0.39628 0.01061 -0.05194 -0.28371 11 5 C 1S 0.09296 0.00188 0.10141 -0.31197 12 1PX 0.12715 0.00424 -0.04632 0.02393 13 1PY 0.14366 -0.02451 -0.01091 0.08958 14 1PZ -0.22882 0.01081 0.05680 -0.17372 15 6 C 1S 0.09202 -0.00044 0.10212 0.31139 16 1PX 0.12621 -0.00504 -0.04621 -0.02305 17 1PY -0.14269 -0.02428 0.01170 0.08965 18 1PZ -0.22855 -0.01006 0.05723 0.17342 19 7 H 1S 0.17201 -0.01686 -0.12802 0.38469 20 8 H 1S -0.20033 0.02398 -0.06167 0.10433 21 9 H 1S -0.19806 -0.02482 -0.06163 -0.10406 22 10 H 1S 0.17184 0.01507 -0.12895 -0.38400 23 11 C 1S -0.04525 -0.11016 -0.35821 -0.06447 24 1PX 0.00390 -0.16353 0.05430 -0.01036 25 1PY 0.03318 -0.00282 0.27262 0.01598 26 1PZ 0.00756 0.45132 0.04444 -0.00116 27 12 C 1S -0.04510 0.10517 -0.36012 0.06512 28 1PX 0.00367 0.16435 0.05026 0.01038 29 1PY -0.03338 -0.00773 -0.27318 0.01641 30 1PZ 0.00741 -0.45099 0.05057 0.00107 31 13 H 1S 0.04579 0.42879 0.37109 0.05638 32 14 H 1S 0.04088 -0.26852 0.33296 0.05564 33 15 H 1S 0.04095 0.27345 0.32976 -0.05627 34 16 H 1S 0.04569 -0.42392 0.37733 -0.05704 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.05288 1.00972 3 1PY 0.02878 0.02686 0.99287 4 1PZ -0.03461 -0.00537 -0.02302 1.05065 5 2 C 1S 0.28490 0.01478 -0.48762 0.03093 1.10057 6 1PX 0.01838 0.36972 -0.01736 0.24258 0.05269 7 1PY 0.48750 0.00980 -0.64803 0.01566 -0.02919 8 1PZ 0.03085 0.24239 -0.01738 0.31160 -0.03459 9 3 H 1S 0.56719 0.42711 0.37844 -0.56402 -0.01954 10 4 H 1S -0.01954 -0.00760 0.01997 -0.01002 0.56720 11 5 C 1S 0.29856 -0.36323 0.24023 0.25170 -0.00276 12 1PX 0.33311 0.19855 0.30570 0.62720 -0.00236 13 1PY -0.25738 0.34326 -0.06894 -0.12991 0.01312 14 1PZ -0.27027 0.51593 -0.18260 0.07722 -0.00891 15 6 C 1S -0.00276 -0.00706 0.00750 -0.01581 0.29852 16 1PX -0.00246 0.00224 0.02571 -0.02078 0.33501 17 1PY -0.01310 -0.01870 0.01550 -0.00106 0.25487 18 1PZ -0.00890 -0.01476 -0.00063 -0.01488 -0.27032 19 7 H 1S 0.00167 0.02990 -0.00618 0.00069 -0.01653 20 8 H 1S -0.01343 0.01600 -0.00257 -0.00267 0.04892 21 9 H 1S 0.04892 0.00281 -0.06706 0.00970 -0.01343 22 10 H 1S -0.01652 -0.03876 0.01722 -0.03442 0.00167 23 11 C 1S -0.00625 0.03937 0.00565 0.02951 -0.00181 24 1PX -0.01330 0.21593 0.02237 0.17239 -0.00221 25 1PY 0.00017 -0.03006 -0.00575 -0.02522 0.00068 26 1PZ -0.00548 0.08623 0.01077 0.06738 0.00572 27 12 C 1S -0.00181 0.02102 0.00421 0.02366 -0.00625 28 1PX -0.00221 -0.00758 0.00055 -0.01312 -0.01330 29 1PY -0.00067 0.02392 0.00590 0.02100 -0.00008 30 1PZ 0.00571 0.00273 0.00783 0.00323 -0.00548 31 13 H 1S 0.00161 -0.00247 0.00099 -0.00104 0.00072 32 14 H 1S 0.00204 -0.00866 -0.00208 -0.00720 0.00803 33 15 H 1S 0.00800 0.03159 0.00782 0.03349 0.00203 34 16 H 1S 0.00072 0.02823 0.00418 0.02079 0.00161 6 7 8 9 10 6 1PX 1.00941 7 1PY -0.02700 0.99330 8 1PZ -0.00511 0.02305 1.05074 9 3 H 1S -0.00772 -0.01992 -0.00999 0.86251 10 4 H 1S 0.42414 -0.38166 -0.56407 -0.01510 0.86249 11 5 C 1S -0.00712 -0.00746 -0.01581 -0.01270 0.03982 12 1PX 0.00219 -0.02560 -0.02080 -0.01417 0.05903 13 1PY 0.01883 0.01555 0.00122 0.00707 -0.02689 14 1PZ -0.01479 0.00074 -0.01493 0.02011 -0.01998 15 6 C 1S -0.36506 -0.23745 0.25167 0.03982 -0.01270 16 1PX 0.19373 -0.30759 0.62805 0.05920 -0.01422 17 1PY -0.34504 -0.06409 0.12542 0.02646 -0.00696 18 1PZ 0.51720 0.17880 0.07690 -0.02001 0.02010 19 7 H 1S -0.03890 -0.01693 -0.03442 0.07759 0.00759 20 8 H 1S 0.00336 0.06704 0.00974 -0.01991 -0.01274 21 9 H 1S 0.01606 0.00245 -0.00264 -0.01274 -0.01992 22 10 H 1S 0.02996 0.00595 0.00069 0.00759 0.07758 23 11 C 1S 0.02101 -0.00437 0.02368 0.00346 0.00422 24 1PX -0.00778 -0.00042 -0.01332 0.00329 0.02531 25 1PY -0.02384 0.00608 -0.02092 -0.00008 -0.00151 26 1PZ 0.00270 -0.00785 0.00325 0.00160 0.00861 27 12 C 1S 0.03931 -0.00594 0.02949 0.00421 0.00346 28 1PX 0.21638 -0.02407 0.17283 0.02532 0.00330 29 1PY 0.02858 -0.00581 0.02406 0.00134 0.00006 30 1PZ 0.08630 -0.01142 0.06747 0.00860 0.00160 31 13 H 1S 0.02826 -0.00440 0.02082 0.00308 0.00670 32 14 H 1S 0.03161 -0.00808 0.03358 0.00248 0.00014 33 15 H 1S -0.00864 0.00215 -0.00719 0.00014 0.00247 34 16 H 1S -0.00248 -0.00097 -0.00104 0.00669 0.00308 11 12 13 14 15 11 5 C 1S 1.12396 12 1PX -0.03109 0.98530 13 1PY 0.03062 0.00331 1.08810 14 1PZ 0.03543 -0.02453 -0.04784 1.07121 15 6 C 1S -0.03375 0.04152 0.02932 0.01854 1.12396 16 1PX 0.04125 -0.22924 -0.07133 -0.12783 -0.03127 17 1PY -0.02959 0.07314 0.02696 0.04505 -0.03037 18 1PZ 0.01849 -0.12807 -0.04414 -0.11510 0.03545 19 7 H 1S 0.55217 -0.24815 -0.30551 0.70766 0.00453 20 8 H 1S 0.55288 -0.06990 0.80696 -0.10579 0.01342 21 9 H 1S 0.01343 -0.01327 -0.00991 -0.00218 0.55284 22 10 H 1S 0.00452 -0.00092 -0.01640 0.00242 0.55214 23 11 C 1S -0.00427 -0.00868 0.00411 -0.01256 0.01380 24 1PX -0.03243 0.00882 0.00742 -0.01812 0.13462 25 1PY 0.00103 0.02250 0.01006 0.01462 -0.01993 26 1PZ -0.01397 0.00306 0.00282 -0.00979 0.04811 27 12 C 1S 0.01368 -0.10904 -0.04784 -0.06666 -0.00427 28 1PX 0.13451 -0.40060 -0.14778 -0.22222 -0.03247 29 1PY 0.01896 -0.08448 -0.01655 -0.04917 -0.00081 30 1PZ 0.04797 -0.17390 -0.05734 -0.09429 -0.01399 31 13 H 1S 0.00882 -0.03347 -0.01330 -0.01844 0.00666 32 14 H 1S 0.00898 -0.03448 -0.01407 -0.02082 -0.00044 33 15 H 1S -0.00044 -0.02487 -0.00030 -0.01253 0.00897 34 16 H 1S 0.00667 -0.01392 -0.00267 -0.01081 0.00883 16 17 18 19 20 16 1PX 0.98508 17 1PY -0.00254 1.08815 18 1PZ -0.02424 0.04802 1.07114 19 7 H 1S -0.00079 0.01640 0.00243 0.85078 20 8 H 1S -0.01318 0.01000 -0.00218 -0.00634 0.86533 21 9 H 1S -0.07563 -0.80650 -0.10554 0.00060 0.00220 22 10 H 1S -0.24560 0.30739 0.70776 0.04882 0.00059 23 11 C 1S -0.10902 0.04871 -0.06681 -0.00851 0.00903 24 1PX -0.39908 0.15046 -0.22190 -0.05379 -0.00534 25 1PY 0.08716 -0.01815 0.05071 0.00753 0.01367 26 1PZ -0.17369 0.05861 -0.09428 -0.01924 -0.00212 27 12 C 1S -0.00869 -0.00406 -0.01254 0.00532 -0.00498 28 1PX 0.00851 -0.00734 -0.01825 0.02228 -0.00259 29 1PY -0.02249 0.01029 -0.01449 -0.00141 0.00106 30 1PZ 0.00302 -0.00282 -0.00980 0.01239 -0.00026 31 13 H 1S -0.01387 0.00276 -0.01078 0.00253 -0.00233 32 14 H 1S -0.02490 0.00048 -0.01253 0.00585 -0.00198 33 15 H 1S -0.03431 0.01429 -0.02079 0.00613 0.00681 34 16 H 1S -0.03336 0.01353 -0.01841 0.00103 0.00620 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S -0.00634 0.85080 23 11 C 1S -0.00498 0.00531 1.11898 24 1PX -0.00254 0.02224 -0.01130 1.02289 25 1PY -0.00106 0.00128 -0.05833 0.00966 1.02270 26 1PZ -0.00024 0.01235 -0.00606 -0.03899 0.00829 27 12 C 1S 0.00904 -0.00851 0.30558 0.07551 0.49410 28 1PX -0.00553 -0.05391 0.07247 0.66158 -0.05611 29 1PY -0.01367 -0.00716 -0.49454 0.04747 -0.64640 30 1PZ -0.00216 -0.01925 0.03034 0.22455 -0.02081 31 13 H 1S 0.00618 0.00107 0.55442 0.14284 -0.39700 32 14 H 1S 0.00680 0.00607 0.55470 -0.38535 -0.39726 33 15 H 1S -0.00197 0.00585 -0.00971 -0.01902 -0.01495 34 16 H 1S -0.00233 0.00253 -0.00745 -0.01686 -0.01197 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.03021 1.11901 28 1PX 0.22474 -0.01094 1.02280 29 1PY 0.01939 0.05841 -0.00964 1.02282 30 1PZ 0.19348 -0.00608 -0.03902 -0.00802 1.11574 31 13 H 1S -0.69518 -0.00744 -0.01683 0.01207 0.00264 32 14 H 1S 0.59511 -0.00971 -0.01902 0.01505 -0.01898 33 15 H 1S -0.01895 0.55474 -0.38236 0.39990 0.59525 34 16 H 1S 0.00266 0.55446 0.14566 0.39604 -0.69511 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01058 0.86255 33 15 H 1S 0.07692 -0.02606 0.86256 34 16 H 1S -0.02617 0.07691 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00972 3 1PY 0.00000 0.00000 0.99287 4 1PZ 0.00000 0.00000 0.00000 1.05065 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1PX 1.00941 7 1PY 0.00000 0.99330 8 1PZ 0.00000 0.00000 1.05074 9 3 H 1S 0.00000 0.00000 0.00000 0.86251 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 C 1S 1.12396 12 1PX 0.00000 0.98530 13 1PY 0.00000 0.00000 1.08810 14 1PZ 0.00000 0.00000 0.00000 1.07121 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12396 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1PX 0.98508 17 1PY 0.00000 1.08815 18 1PZ 0.00000 0.00000 1.07114 19 7 H 1S 0.00000 0.00000 0.00000 0.85078 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 H 1S 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11898 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1PZ 1.11572 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02280 29 1PY 0.00000 0.00000 0.00000 1.02282 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 0.85615 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00972 3 1PY 0.99287 4 1PZ 1.05065 5 2 C 1S 1.10057 6 1PX 1.00941 7 1PY 0.99330 8 1PZ 1.05074 9 3 H 1S 0.86251 10 4 H 1S 0.86249 11 5 C 1S 1.12396 12 1PX 0.98530 13 1PY 1.08810 14 1PZ 1.07121 15 6 C 1S 1.12396 16 1PX 0.98508 17 1PY 1.08815 18 1PZ 1.07114 19 7 H 1S 0.85078 20 8 H 1S 0.86533 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11898 24 1PX 1.02289 25 1PY 1.02270 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02280 29 1PY 1.02282 30 1PZ 1.11574 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862506 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280361 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.862556 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153791 2 C -0.154018 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 APT charges: 1 1 C -0.153791 2 C -0.154018 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= 0.0010 Z= 0.1477 Tot= 0.5521 N-N= 1.440477503258D+02 E-N=-2.461453072855D+02 KE=-2.102714375385D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057671 -1.075219 2 O -0.952683 -0.971443 3 O -0.926232 -0.941276 4 O -0.805957 -0.818316 5 O -0.751855 -0.777573 6 O -0.656483 -0.680195 7 O -0.619264 -0.613093 8 O -0.588264 -0.586494 9 O -0.530475 -0.499577 10 O -0.512345 -0.489810 11 O -0.501749 -0.505157 12 O -0.462295 -0.453824 13 O -0.461053 -0.480593 14 O -0.440214 -0.447706 15 O -0.429241 -0.457700 16 O -0.327559 -0.360864 17 O -0.325323 -0.354733 18 V 0.017334 -0.260060 19 V 0.030660 -0.254566 20 V 0.098273 -0.218320 21 V 0.184946 -0.168047 22 V 0.193663 -0.188144 23 V 0.209697 -0.151708 24 V 0.210092 -0.237067 25 V 0.216295 -0.211583 26 V 0.218234 -0.178869 27 V 0.224918 -0.243721 28 V 0.229015 -0.244549 29 V 0.234956 -0.245845 30 V 0.238252 -0.189016 31 V 0.239731 -0.207081 32 V 0.244451 -0.201752 33 V 0.244615 -0.228602 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102714375385D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.488 0.022 60.148 -7.639 0.030 24.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021329 -0.000044885 -0.000030592 2 6 0.000027047 0.000044328 -0.000026072 3 1 -0.000004318 -0.000002228 -0.000004537 4 1 0.000006434 0.000000120 0.000004093 5 6 -0.000043528 0.000009409 0.000024395 6 6 -0.000035798 -0.000022794 0.000025235 7 1 0.000005326 0.000001737 0.000011897 8 1 -0.000004122 -0.000001264 -0.000000557 9 1 0.000003167 -0.000002920 0.000001477 10 1 0.000012674 0.000000600 0.000003919 11 6 -0.000009778 -0.000042099 -0.000004744 12 6 0.000022979 0.000060130 -0.000000960 13 1 0.000001659 -0.000000955 -0.000004209 14 1 -0.000000558 -0.000001654 0.000002447 15 1 -0.000004411 0.000000561 -0.000001088 16 1 0.000001898 0.000001914 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060130 RMS 0.000019570 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 0.2613 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 1.237938 0.695459 -0.282995 2 6 0 1.232727 -0.703964 -0.282931 3 1 0 1.829964 1.219009 -1.032943 4 1 0 1.820579 -1.231970 -1.033023 5 6 0 0.340913 1.404522 0.509212 6 6 0 0.330471 -1.406274 0.509471 7 1 0 0.054270 1.044442 1.493189 8 1 0 0.243120 2.476929 0.401197 9 1 0 0.225148 -2.478034 0.401832 10 1 0 0.046907 -1.044026 1.493595 11 6 0 -1.469113 -0.693390 -0.243217 12 6 0 -1.464594 0.702941 -0.243314 13 1 0 -1.333747 -1.236133 -1.171541 14 1 0 -2.025184 -1.237562 0.510616 15 1 0 -2.016448 1.250961 0.510766 16 1 0 -1.325306 1.244793 -1.171537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399433 0.000000 3 H 1.089505 2.148729 0.000000 4 H 2.148720 1.089494 2.450997 0.000000 5 C 1.391048 2.422506 2.151727 3.393964 0.000000 6 C 2.422557 1.391117 3.394058 2.151764 2.810816 7 H 2.162796 2.756861 3.092718 3.831924 1.086293 8 H 2.152072 3.400799 2.481369 4.278001 1.082260 9 H 3.400852 2.152078 4.278101 2.481307 3.885766 10 H 2.756926 2.162835 3.831973 3.092739 2.655341 11 C 3.042796 2.702153 3.894207 3.425775 2.871163 12 C 2.702833 3.042448 3.426944 3.893569 2.078068 13 H 3.336784 2.767602 4.006994 3.157369 3.549997 14 H 3.874836 3.395353 4.824881 4.144001 3.546692 15 H 3.395536 3.874122 4.144748 4.824003 2.362358 16 H 2.767940 3.336286 3.158417 4.006262 2.372070 6 7 8 9 10 6 C 0.000000 7 H 2.655183 0.000000 8 H 3.885694 1.811113 0.000000 9 H 1.082288 3.691625 4.954996 0.000000 10 H 1.086339 2.088481 3.691742 1.811103 0.000000 11 C 2.076836 2.890650 3.660318 2.543927 2.331905 12 C 2.870144 2.332169 2.545331 3.659240 2.890222 13 H 2.371576 3.772054 4.329762 2.539287 3.007668 14 H 2.361689 3.239925 4.353689 2.571886 2.301579 15 H 3.545269 2.301234 2.573062 4.352244 3.238882 16 H 3.549020 3.007346 2.540001 4.328838 3.771551 11 12 13 14 15 11 C 0.000000 12 C 1.396337 0.000000 13 H 1.083826 2.153771 0.000000 14 H 1.083329 2.155973 1.818719 0.000000 15 H 2.156053 1.083285 3.079265 2.488538 0.000000 16 H 2.153836 1.083791 2.480940 3.079213 1.818752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151524 3.9047269 2.4736153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1651381300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.050556 0.000172 0.008196 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111544951612 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-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 0.002136167 -0.005749487 -0.002639409 2 6 0.002184247 0.005732070 -0.002636475 3 1 0.000437723 0.000177454 0.000563671 4 1 0.000448031 -0.000182951 0.000572906 5 6 -0.015866041 -0.003606244 -0.003187939 6 6 -0.015847964 0.003703551 -0.003197201 7 1 0.001157333 0.000421508 0.000491389 8 1 -0.000263093 -0.000205168 -0.000174691 9 1 -0.000251654 0.000202062 -0.000171355 10 1 0.001160659 -0.000427591 0.000481892 11 6 0.013972888 -0.008249599 0.005659917 12 6 0.014047192 0.008172133 0.005652880 13 1 -0.000855223 0.000323150 -0.000226846 14 1 -0.000798479 0.000325355 -0.000481184 15 1 -0.000803931 -0.000320077 -0.000483414 16 1 -0.000857856 -0.000316166 -0.000224143 ------------------------------------------------------------------- Cartesian Forces: Max 0.015866041 RMS 0.005080980 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 = 0.000020172 at pt 45 Maximum DWI gradient std dev = 0.028125585 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.26123 # 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 1.240195 0.689264 -0.285813 2 6 0 1.235045 -0.697790 -0.285743 3 1 0 1.836285 1.221756 -1.025675 4 1 0 1.827025 -1.234780 -1.025641 5 6 0 0.323614 1.400569 0.505449 6 6 0 0.313206 -1.402221 0.505694 7 1 0 0.069146 1.049483 1.501865 8 1 0 0.240160 2.474679 0.399030 9 1 0 0.222324 -2.475807 0.399716 10 1 0 0.061770 -1.049144 1.502219 11 6 0 -1.453746 -0.702119 -0.236963 12 6 0 -1.449145 0.711588 -0.237064 13 1 0 -1.345126 -1.232776 -1.176006 14 1 0 -2.037057 -1.234193 0.505213 15 1 0 -2.028367 1.247690 0.505348 16 1 0 -1.336697 1.241542 -1.176000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387064 0.000000 3 H 1.089159 2.143280 0.000000 4 H 2.143283 1.089150 2.456554 0.000000 5 C 1.404340 2.420703 2.159743 3.398462 0.000000 6 C 2.420765 1.404416 3.398547 2.159785 2.802809 7 H 2.167235 2.758229 3.088838 3.833573 1.086674 8 H 2.157959 3.394595 2.479359 4.278776 1.082591 9 H 3.394656 2.157963 4.278853 2.479286 3.879140 10 H 2.758226 2.167217 3.833555 3.088796 2.657669 11 C 3.032433 2.689237 3.892001 3.416021 2.851575 12 C 2.689874 3.032094 3.417050 3.891464 2.041738 13 H 3.342240 2.781378 4.021033 3.175714 3.542102 14 H 3.881468 3.408811 4.835089 4.156277 3.537618 15 H 3.408999 3.880796 4.156951 4.834319 2.356945 16 H 2.781693 3.341770 3.176603 4.020438 2.368374 6 7 8 9 10 6 C 0.000000 7 H 2.657588 0.000000 8 H 3.879055 1.810159 0.000000 9 H 1.082625 3.696737 4.950519 0.000000 10 H 1.086713 2.098640 3.696780 1.810153 0.000000 11 C 2.040539 2.900144 3.655934 2.522011 2.332803 12 C 2.850571 2.333079 2.523263 3.654967 2.899680 13 H 2.367887 3.792079 4.328867 2.546552 3.030836 14 H 2.356261 3.262604 4.353473 2.580220 2.330953 15 H 3.536240 2.330643 2.581283 4.352149 3.261576 16 H 3.541152 3.030552 2.547121 4.328061 3.791545 11 12 13 14 15 11 C 0.000000 12 C 1.413714 0.000000 13 H 1.084065 2.161708 0.000000 14 H 1.083595 2.163950 1.818039 0.000000 15 H 2.164017 1.083549 3.073513 2.481899 0.000000 16 H 2.161784 1.084019 2.474332 3.073474 1.818069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260431 3.9383648 2.4886143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404403575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000200 0.000001 0.000167 Rot= 1.000000 0.000001 0.000053 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107282568855 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.63D-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=2.62D-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 0.003994152 -0.010480604 -0.005178478 2 6 0.004083705 0.010444941 -0.005175256 3 1 0.001041266 0.000449374 0.001252166 4 1 0.001044999 -0.000457334 0.001258048 5 6 -0.032965092 -0.007756876 -0.007413451 6 6 -0.032917567 0.007971619 -0.007433470 7 1 0.002363908 0.000864466 0.001123372 8 1 -0.000497367 -0.000406925 -0.000361903 9 1 -0.000485587 0.000407974 -0.000357777 10 1 0.002355657 -0.000880624 0.001119041 11 6 0.029461580 -0.016379484 0.012096573 12 6 0.029569754 0.016195720 0.012081834 13 1 -0.001759510 0.000644212 -0.000542497 14 1 -0.001760904 0.000653549 -0.000962377 15 1 -0.001764565 -0.000639258 -0.000961769 16 1 -0.001764430 -0.000630752 -0.000544054 ------------------------------------------------------------------- Cartesian Forces: Max 0.032965092 RMS 0.010520918 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 = 0.000013499 at pt 17 Maximum DWI gradient std dev = 0.010507554 at pt 26 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.52245 # 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 1.242273 0.683900 -0.288542 2 6 0 1.237168 -0.692445 -0.288471 3 1 0 1.843211 1.224794 -1.017664 4 1 0 1.833966 -1.237872 -1.017601 5 6 0 0.306228 1.396531 0.501430 6 6 0 0.295845 -1.398070 0.501665 7 1 0 0.083688 1.054755 1.509419 8 1 0 0.237093 2.472339 0.396789 9 1 0 0.219325 -2.473461 0.397499 10 1 0 0.076260 -1.054517 1.509746 11 6 0 -1.438178 -0.710690 -0.230532 12 6 0 -1.433520 0.720061 -0.230640 13 1 0 -1.355981 -1.228885 -1.179807 14 1 0 -2.048445 -1.230271 0.499552 15 1 0 -2.039778 1.243860 0.499693 16 1 0 -1.347584 1.237733 -1.179811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376354 0.000000 3 H 1.088720 2.138882 0.000000 4 H 2.138886 1.088710 2.462684 0.000000 5 C 1.417066 2.419589 2.167823 3.403162 0.000000 6 C 2.419659 1.417148 3.403251 2.167867 2.794620 7 H 2.170833 2.759643 3.083988 3.834767 1.087372 8 H 2.163002 3.389039 2.477228 4.279739 1.083093 9 H 3.389101 2.163002 4.279811 2.477146 3.872362 10 H 2.759623 2.170803 3.834733 3.083931 2.660305 11 C 3.022096 2.676035 3.890140 3.406512 2.831802 12 C 2.676664 3.021770 3.407511 3.889637 2.005059 13 H 3.347241 2.794042 4.035054 3.194081 3.533031 14 H 3.887669 3.421329 4.845026 4.168324 3.527688 15 H 3.421509 3.887011 4.168973 4.844282 2.350969 16 H 2.794360 3.346792 3.194939 4.034500 2.363659 6 7 8 9 10 6 C 0.000000 7 H 2.660250 0.000000 8 H 3.872275 1.808596 0.000000 9 H 1.083131 3.701766 4.945831 0.000000 10 H 1.087415 2.109286 3.701790 1.808580 0.000000 11 C 2.003856 2.908659 3.651265 2.499819 2.332446 12 C 2.830805 2.332755 2.501018 3.650348 2.908179 13 H 2.363155 3.810459 4.326962 2.553125 3.052116 14 H 2.350289 3.284383 4.352420 2.588188 2.359185 15 H 3.526320 2.358901 2.589187 4.351145 3.283346 16 H 3.532093 3.051881 2.553649 4.326207 3.809916 11 12 13 14 15 11 C 0.000000 12 C 1.430759 0.000000 13 H 1.084622 2.169175 0.000000 14 H 1.084165 2.171430 1.816523 0.000000 15 H 2.171501 1.084113 3.066393 2.474147 0.000000 16 H 2.169260 1.084571 2.466632 3.066351 1.816564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372731 3.9731918 2.5035006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3267247722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000156 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100358072149 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.32D-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=5.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 0.004925329 -0.012436043 -0.006889708 2 6 0.005027764 0.012391988 -0.006887163 3 1 0.001585968 0.000709550 0.001896130 4 1 0.001587237 -0.000721549 0.001900945 5 6 -0.046331580 -0.011279700 -0.011336446 6 6 -0.046257777 0.011583327 -0.011360194 7 1 0.003183355 0.001225260 0.001425154 8 1 -0.000740527 -0.000571994 -0.000534611 9 1 -0.000725965 0.000574017 -0.000529822 10 1 0.003170287 -0.001247386 0.001419416 11 6 0.041905511 -0.022087743 0.017463585 12 6 0.042050612 0.021823630 0.017443344 13 1 -0.002313168 0.000973616 -0.000664827 14 1 -0.002369733 0.000988084 -0.001340099 15 1 -0.002375595 -0.000968509 -0.001338274 16 1 -0.002321717 -0.000956548 -0.000667431 ------------------------------------------------------------------- Cartesian Forces: Max 0.046331580 RMS 0.014739999 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 = 0.000021078 at pt 28 Maximum DWI gradient std dev = 0.006492817 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 0.78367 # 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 1.243999 0.679546 -0.291068 2 6 0 1.238929 -0.688106 -0.290996 3 1 0 1.850594 1.228164 -1.008891 4 1 0 1.841349 -1.241298 -1.008810 5 6 0 0.288747 1.392215 0.496955 6 6 0 0.278394 -1.393640 0.497183 7 1 0 0.097486 1.060131 1.515706 8 1 0 0.233541 2.469780 0.394277 9 1 0 0.215836 -2.470892 0.395007 10 1 0 0.089999 -1.059989 1.516006 11 6 0 -1.422253 -0.718809 -0.223850 12 6 0 -1.417541 0.728080 -0.223965 13 1 0 -1.365877 -1.224474 -1.182750 14 1 0 -2.058871 -1.225814 0.493816 15 1 0 -2.050230 1.239490 0.493965 16 1 0 -1.357520 1.233394 -1.182766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367662 0.000000 3 H 1.088214 2.135790 0.000000 4 H 2.135795 1.088204 2.469480 0.000000 5 C 1.428770 2.418977 2.175742 3.407828 0.000000 6 C 2.419056 1.428857 3.407922 2.175787 2.785874 7 H 2.173423 2.761050 3.078183 3.835467 1.088445 8 H 2.166947 3.384176 2.474945 4.280864 1.083852 9 H 3.384239 2.166944 4.280932 2.474853 3.865140 10 H 2.761017 2.173383 3.835420 3.078116 2.662944 11 C 3.011447 2.662206 3.888255 3.397095 2.811317 12 C 2.662828 3.011131 3.398073 3.887775 1.967796 13 H 3.351394 2.804983 4.048623 3.211983 3.522251 14 H 3.892992 3.432280 4.854283 4.179694 3.516447 15 H 3.432457 3.892346 4.180327 4.853558 2.343960 16 H 2.805312 3.350965 3.212827 4.048102 2.357305 6 7 8 9 10 6 C 0.000000 7 H 2.662913 0.000000 8 H 3.865050 1.806439 0.000000 9 H 1.083893 3.706493 4.940703 0.000000 10 H 1.088493 2.120133 3.706501 1.806411 0.000000 11 C 1.966592 2.915525 3.645660 2.477117 2.330324 12 C 2.810328 2.330670 2.478268 3.644786 2.915025 13 H 2.356781 3.826554 4.323501 2.558259 3.070817 14 H 2.343285 3.304494 4.349997 2.595047 2.385375 15 H 3.515092 2.385123 2.595989 4.348767 3.303445 16 H 3.521328 3.070638 2.558748 4.322795 3.826002 11 12 13 14 15 11 C 0.000000 12 C 1.446897 0.000000 13 H 1.085525 2.175869 0.000000 14 H 1.085072 2.178123 1.814144 0.000000 15 H 2.178198 1.085016 3.057913 2.465319 0.000000 16 H 2.175962 1.085470 2.457883 3.057863 1.814198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499379 4.0104507 2.5188560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4343290033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915818098817E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=8.15D-08 Max=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-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 0.004751279 -0.011866344 -0.007531752 2 6 0.004847720 0.011822004 -0.007529661 3 1 0.001976751 0.000920335 0.002426932 4 1 0.001975791 -0.000935082 0.002431087 5 6 -0.054873295 -0.014072056 -0.014754062 6 6 -0.054770192 0.014428251 -0.014777859 7 1 0.003515330 0.001446362 0.001373746 8 1 -0.001012863 -0.000719503 -0.000703794 9 1 -0.000996148 0.000723041 -0.000698695 10 1 0.003498895 -0.001470637 0.001367196 11 6 0.050438970 -0.024636103 0.021347979 12 6 0.050608185 0.024320768 0.021327406 13 1 -0.002445090 0.001262235 -0.000575991 14 1 -0.002525166 0.001281567 -0.001562710 15 1 -0.002533315 -0.001260394 -0.001560630 16 1 -0.002456853 -0.001244444 -0.000579194 ------------------------------------------------------------------- Cartesian Forces: Max 0.054873295 RMS 0.017441693 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 = 0.000018812 at pt 45 Maximum DWI gradient std dev = 0.004526521 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04489 # 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 1.245341 0.676121 -0.293371 2 6 0 1.240299 -0.684694 -0.293298 3 1 0 1.858300 1.231834 -0.999370 4 1 0 1.849048 -1.245024 -0.999275 5 6 0 0.271221 1.387614 0.492006 6 6 0 0.260904 -1.388926 0.492226 7 1 0 0.110240 1.065497 1.520609 8 1 0 0.229355 2.466984 0.391428 9 1 0 0.211713 -2.468080 0.392177 10 1 0 0.102689 -1.065443 1.520885 11 6 0 -1.405995 -0.726401 -0.216920 12 6 0 -1.401230 0.735572 -0.217042 13 1 0 -1.374538 -1.219592 -1.184743 14 1 0 -2.068021 -1.220877 0.488154 15 1 0 -2.059412 1.234630 0.488311 16 1 0 -1.366228 1.228575 -1.184771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360825 0.000000 3 H 1.087644 2.133903 0.000000 4 H 2.133908 1.087634 2.476875 0.000000 5 C 1.439426 2.418734 2.183412 3.412366 0.000000 6 C 2.418822 1.439516 3.412465 2.183458 2.776559 7 H 2.174992 2.762329 3.071429 3.835594 1.089816 8 H 2.169877 3.379931 2.472525 4.282110 1.084854 9 H 3.379995 2.169869 4.282174 2.472422 3.857446 10 H 2.762285 2.174945 3.835535 3.071355 2.665423 11 C 3.000416 2.647725 3.886198 3.387677 2.790106 12 C 2.648338 3.000107 3.388635 3.885737 1.930026 13 H 3.354405 2.813922 4.061415 3.229017 3.509634 14 H 3.897147 3.441387 4.862563 4.190043 3.503754 15 H 3.441562 3.896513 4.190665 4.861857 2.335652 16 H 2.814265 3.353998 3.229855 4.060923 2.349067 6 7 8 9 10 6 C 0.000000 7 H 2.665420 0.000000 8 H 3.857356 1.803719 0.000000 9 H 1.084898 3.710772 4.935096 0.000000 10 H 1.089868 2.130953 3.710762 1.803680 0.000000 11 C 1.928829 2.920424 3.638979 2.453860 2.326166 12 C 2.789129 2.326547 2.454961 3.638148 2.919900 13 H 2.348525 3.839938 4.318290 2.561561 3.086484 14 H 2.334984 3.322392 4.345988 2.600369 2.408875 15 H 3.502417 2.408658 2.601257 4.344803 3.321329 16 H 3.508730 3.086362 2.562020 4.317629 3.839376 11 12 13 14 15 11 C 0.000000 12 C 1.461981 0.000000 13 H 1.086695 2.181701 0.000000 14 H 1.086239 2.183942 1.810941 0.000000 15 H 2.184021 1.086179 3.048174 2.455522 0.000000 16 H 2.181800 1.086636 2.448181 3.048116 1.811007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643935 4.0504435 2.5348349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5669115693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000001 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817041995909E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.46D-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 0.003870385 -0.010045735 -0.007434478 2 6 0.003952307 0.010006556 -0.007432722 3 1 0.002221335 0.001077366 0.002844084 4 1 0.002218580 -0.001093759 0.002847581 5 6 -0.059592802 -0.016152239 -0.017597002 6 6 -0.059459541 0.016532637 -0.017617390 7 1 0.003476322 0.001545348 0.001109548 8 1 -0.001293915 -0.000842979 -0.000865973 9 1 -0.001275717 0.000848156 -0.000860828 10 1 0.003457881 -0.001569071 0.001102859 11 6 0.055755517 -0.024895292 0.023966954 12 6 0.055939170 0.024552204 0.023949855 13 1 -0.002269587 0.001486610 -0.000364127 14 1 -0.002353078 0.001508750 -0.001641413 15 1 -0.002363165 -0.001488405 -0.001639454 16 1 -0.002283692 -0.001470146 -0.000367495 ------------------------------------------------------------------- Cartesian Forces: Max 0.059592802 RMS 0.018981127 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 = 0.000013990 at pt 45 Maximum DWI gradient std dev = 0.003301439 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30610 # 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 1.246296 0.673488 -0.295451 2 6 0 1.241275 -0.682071 -0.295378 3 1 0 1.866221 1.235760 -0.989105 4 1 0 1.856957 -1.249008 -0.989000 5 6 0 0.253704 1.382755 0.486590 6 6 0 0.243429 -1.383956 0.486805 7 1 0 0.121733 1.070765 1.524105 8 1 0 0.224454 2.463958 0.388195 9 1 0 0.206876 -2.465034 0.388961 10 1 0 0.114119 -1.070789 1.524358 11 6 0 -1.389454 -0.733436 -0.209761 12 6 0 -1.384634 0.742505 -0.209886 13 1 0 -1.381778 -1.214303 -1.185771 14 1 0 -2.075700 -1.215532 0.482712 15 1 0 -2.067128 1.229353 0.482875 16 1 0 -1.373518 1.223339 -1.185811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355568 0.000000 3 H 1.087020 2.133047 0.000000 4 H 2.133052 1.087011 2.484785 0.000000 5 C 1.449099 2.418735 2.190775 3.416718 0.000000 6 C 2.418831 1.449190 3.416823 2.190818 2.766731 7 H 2.175605 2.763391 3.063770 3.835107 1.091418 8 H 2.171938 3.376196 2.469985 4.283439 1.086065 9 H 3.376261 2.171925 4.283500 2.469871 3.849313 10 H 2.763337 2.175551 3.835039 3.063693 2.667644 11 C 2.988972 2.632623 3.883881 3.378197 2.768237 12 C 2.633226 2.988667 3.379134 3.883434 1.891865 13 H 3.356068 2.820723 4.073203 3.244892 3.495183 14 H 3.899948 3.448526 4.869684 4.199149 3.489590 15 H 3.448703 3.899327 4.199762 4.868997 2.325899 16 H 2.821081 3.355682 3.245729 4.072739 2.338844 6 7 8 9 10 6 C 0.000000 7 H 2.667669 0.000000 8 H 3.849224 1.800508 0.000000 9 H 1.086112 3.714523 4.929024 0.000000 10 H 1.091472 2.141568 3.714495 1.800458 0.000000 11 C 1.890685 2.923204 3.631195 2.430056 2.319851 12 C 2.767274 2.320264 2.431104 3.630404 2.922653 13 H 2.338288 3.850391 4.311259 2.562798 3.098888 14 H 2.325241 3.337720 4.340310 2.603882 2.429256 15 H 3.488276 2.429079 2.604719 4.339171 3.336642 16 H 3.494303 3.098823 2.563230 4.310644 3.849819 11 12 13 14 15 11 C 0.000000 12 C 1.475948 0.000000 13 H 1.088066 2.186654 0.000000 14 H 1.087598 2.188875 1.807033 0.000000 15 H 2.188955 1.087536 3.037356 2.444900 0.000000 16 H 2.186754 1.088005 2.437655 3.037289 1.807109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808190 4.0932669 2.5515030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7261865438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000001 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712608017050E-01 A.U. after 13 cycles NFock= 12 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=1.52D-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 0.002673051 -0.007940893 -0.006938400 2 6 0.002739361 0.007909429 -0.006937012 3 1 0.002349858 0.001184199 0.003164707 4 1 0.002345771 -0.001201358 0.003167532 5 6 -0.061556216 -0.017530332 -0.019812263 6 6 -0.061393547 0.017914528 -0.019826242 7 1 0.003200778 0.001556478 0.000751331 8 1 -0.001558065 -0.000934020 -0.001014862 9 1 -0.001538962 0.000940705 -0.001009823 10 1 0.003181567 -0.001578022 0.000745096 11 6 0.058597207 -0.023790863 0.025574701 12 6 0.058790056 0.023437994 0.025563981 13 1 -0.001911929 0.001643945 -0.000106923 14 1 -0.001990073 0.001664692 -0.001606704 15 1 -0.002001474 -0.001646556 -0.001605058 16 1 -0.001927383 -0.001629925 -0.000110062 ------------------------------------------------------------------- Cartesian Forces: Max 0.061556216 RMS 0.019696565 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 = 0.000010179 at pt 45 Maximum DWI gradient std dev = 0.002474327 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.56731 # 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 1.246876 0.671490 -0.297321 2 6 0 1.241873 -0.680081 -0.297248 3 1 0 1.874283 1.239903 -0.978084 4 1 0 1.865003 -1.253211 -0.977970 5 6 0 0.236244 1.377685 0.480733 6 6 0 0.226019 -1.378779 0.480946 7 1 0 0.131850 1.075885 1.526250 8 1 0 0.218808 2.460733 0.384546 9 1 0 0.201295 -2.461785 0.385329 10 1 0 0.124172 -1.075976 1.526483 11 6 0 -1.372688 -0.739913 -0.202393 12 6 0 -1.367813 0.748882 -0.202521 13 1 0 -1.387512 -1.208669 -1.185885 14 1 0 -2.081827 -1.209858 0.477613 15 1 0 -2.073293 1.223736 0.477781 16 1 0 -1.379304 1.217748 -1.185936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351581 0.000000 3 H 1.086356 2.133031 0.000000 4 H 2.133034 1.086347 2.493131 0.000000 5 C 1.457895 2.418873 2.197795 3.420860 0.000000 6 C 2.418977 1.457986 3.420970 2.197833 2.756483 7 H 2.175369 2.764184 3.055268 3.834008 1.093201 8 H 2.173305 3.372865 2.467343 4.284832 1.087450 9 H 3.372931 2.173288 4.284889 2.467216 3.840814 10 H 2.764121 2.175312 3.833932 3.055190 2.669570 11 C 2.977110 2.616965 3.881260 3.368625 2.745823 12 C 2.617551 2.976805 3.369537 3.880824 1.853436 13 H 3.356270 2.825375 4.083870 3.259458 3.478999 14 H 3.901315 3.453702 4.875570 4.206907 3.474024 15 H 3.453880 3.900707 4.207512 4.874900 2.314664 16 H 2.825749 3.355904 3.260294 4.083432 2.326663 6 7 8 9 10 6 C 0.000000 7 H 2.669626 0.000000 8 H 3.840728 1.796902 0.000000 9 H 1.087500 3.717745 4.922549 0.000000 10 H 1.093256 2.151874 3.717699 1.796843 0.000000 11 C 1.852287 2.923861 3.622359 2.405760 2.311394 12 C 2.744880 2.311832 2.406750 3.621609 2.923282 13 H 2.326101 3.857892 4.302445 2.561897 3.108012 14 H 2.314022 3.350317 4.332992 2.605472 2.446321 15 H 3.472741 2.446182 2.606258 4.331901 3.349225 16 H 3.478147 3.108000 2.562301 4.301875 3.857308 11 12 13 14 15 11 C 0.000000 12 C 1.488803 0.000000 13 H 1.089591 2.190754 0.000000 14 H 1.089099 2.192957 1.802582 0.000000 15 H 2.193035 1.089036 3.025670 2.433609 0.000000 16 H 2.190853 1.089529 2.426432 3.025592 1.802667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992515 4.1388765 2.5688600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123187598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000001 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606308582525E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=2.58D-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=1.89D-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 0.001402961 -0.006022853 -0.006256100 2 6 0.001456106 0.005999796 -0.006255122 3 1 0.002389578 0.001246035 0.003403769 4 1 0.002384624 -0.001263273 0.003405908 5 6 -0.061453448 -0.018220578 -0.021367438 6 6 -0.061263186 0.018593377 -0.021372442 7 1 0.002791697 0.001510378 0.000375631 8 1 -0.001784386 -0.000987574 -0.001145944 9 1 -0.001764876 0.000995463 -0.001141084 10 1 0.002772771 -0.001528912 0.000370321 11 6 0.059453460 -0.021917573 0.026336676 12 6 0.059653026 0.021569205 0.026334567 13 1 -0.001467758 0.001739792 0.000145080 14 1 -0.001537479 0.001753122 -0.001488774 15 1 -0.001549479 -0.001737807 -0.001487522 16 1 -0.001483610 -0.001728600 0.000142474 ------------------------------------------------------------------- Cartesian Forces: Max 0.061453448 RMS 0.019788469 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= -0.0038815833 Current lowest Hessian eigenvalue = 0.0003163342 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007929 at pt 45 Maximum DWI gradient std dev = 0.001966398 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.82853 # 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 1.247104 0.669981 -0.299001 2 6 0 1.242114 -0.678577 -0.298927 3 1 0 1.882444 1.244234 -0.966265 4 1 0 1.873146 -1.257600 -0.966146 5 6 0 0.218882 1.372460 0.474469 6 6 0 0.208715 -1.373449 0.474682 7 1 0 0.140558 1.080845 1.527145 8 1 0 0.212422 2.457354 0.380447 9 1 0 0.194975 -2.458378 0.381247 10 1 0 0.132818 -1.080994 1.527361 11 6 0 -1.355754 -0.745852 -0.194842 12 6 0 -1.350821 0.754724 -0.194968 13 1 0 -1.391740 -1.202736 -1.185173 14 1 0 -2.086407 -1.203919 0.472954 15 1 0 -2.077914 1.217846 0.473125 16 1 0 -1.383585 1.211849 -1.185231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348567 0.000000 3 H 1.085664 2.133674 0.000000 4 H 2.133677 1.085656 2.501851 0.000000 5 C 1.465937 2.419070 2.204449 3.424788 0.000000 6 C 2.419183 1.466026 3.424904 2.204481 2.745928 7 H 2.174411 2.764694 3.045974 3.832321 1.095127 8 H 2.174148 3.369849 2.464603 4.286281 1.088980 9 H 3.369916 2.174126 4.286336 2.464466 3.832046 10 H 2.764623 2.174352 3.832238 3.045900 2.671221 11 C 2.964844 2.600823 3.878332 3.358957 2.722994 12 C 2.601387 2.964536 3.359840 3.877902 1.814858 13 H 3.354976 2.827960 4.093393 3.272685 3.461235 14 H 3.901245 3.456999 4.880224 4.213307 3.457179 15 H 3.457177 3.900650 4.213903 4.879571 2.301994 16 H 2.828347 3.354630 3.273521 4.092979 2.312639 6 7 8 9 10 6 C 0.000000 7 H 2.671308 0.000000 8 H 3.831964 1.793003 0.000000 9 H 1.089031 3.720503 4.915762 0.000000 10 H 1.095182 2.161852 3.720437 1.792939 0.000000 11 C 1.813754 2.922501 3.612570 2.381047 2.300902 12 C 2.722077 2.301357 2.381970 3.611860 2.921893 13 H 2.312080 3.862557 4.291942 2.558900 3.113990 14 H 2.301375 3.360185 4.324129 2.605146 2.460050 15 H 3.455934 2.459948 2.605879 4.323087 3.359079 16 H 3.460419 3.114027 2.559271 4.291418 3.861963 11 12 13 14 15 11 C 0.000000 12 C 1.500584 0.000000 13 H 1.091235 2.194044 0.000000 14 H 1.090702 2.196245 1.797762 0.000000 15 H 2.196316 1.090640 3.013305 2.421780 0.000000 16 H 2.194137 1.091172 2.414599 3.013217 1.797853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196275 4.1871499 2.5868600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1244867757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501092193757E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-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=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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=2.08D-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 0.000194281 -0.004447843 -0.005499810 2 6 0.000237868 0.004432828 -0.005499239 3 1 0.002361032 0.001267797 0.003569998 4 1 0.002355667 -0.001284573 0.003571441 5 6 -0.059657017 -0.018233648 -0.022235872 6 6 -0.059442026 0.018582878 -0.022229837 7 1 0.002321536 0.001431000 0.000028164 8 1 -0.001957386 -0.001000574 -0.001256249 9 1 -0.001937920 0.001009254 -0.001251604 10 1 0.002303758 -0.001446240 0.000024124 11 6 0.058590579 -0.019598960 0.026337112 12 6 0.058795395 0.019267258 0.026345188 13 1 -0.001004726 0.001781809 0.000361900 14 1 -0.001064506 0.001780551 -0.001313141 15 1 -0.001076394 -0.001768135 -0.001312281 16 1 -0.001020139 -0.001773403 0.000360105 ------------------------------------------------------------------- Cartesian Forces: Max 0.059657017 RMS 0.019353977 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 = 0.000006791 at pt 67 Maximum DWI gradient std dev = 0.001660043 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # 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 1.246998 0.668836 -0.300512 2 6 0 1.242020 -0.677436 -0.300438 3 1 0 1.890707 1.248737 -0.953565 4 1 0 1.881390 -1.262161 -0.953441 5 6 0 0.201653 1.367140 0.467826 6 6 0 0.191553 -1.368031 0.468043 7 1 0 0.147890 1.085678 1.526912 8 1 0 0.205308 2.453876 0.375853 9 1 0 0.187929 -2.454868 0.376668 10 1 0 0.140091 -1.085875 1.527115 11 6 0 -1.338704 -0.751274 -0.187126 12 6 0 -1.333710 0.760051 -0.187249 13 1 0 -1.394520 -1.196519 -1.183738 14 1 0 -2.089503 -1.197760 0.468805 15 1 0 -2.081050 1.211726 0.468979 16 1 0 -1.386418 1.205657 -1.183802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346282 0.000000 3 H 1.084954 2.134833 0.000000 4 H 2.134835 1.084947 2.510916 0.000000 5 C 1.473335 2.419274 2.210718 3.428519 0.000000 6 C 2.419394 1.473420 3.428640 2.210741 2.735190 7 H 2.172849 2.764941 3.035912 3.830081 1.097166 8 H 2.174616 3.367084 2.461764 4.287797 1.090627 9 H 3.367155 2.174591 4.287851 2.461615 3.823120 10 H 2.764864 2.172791 3.829993 3.035845 2.672670 11 C 2.952190 2.584266 3.875122 3.349216 2.699878 12 C 2.584802 2.951876 3.350062 3.874695 1.776238 13 H 3.352202 2.828606 4.101825 3.284651 3.442061 14 H 3.899778 3.458543 4.883703 4.218403 3.439202 15 H 3.458720 3.899196 4.218987 4.883065 2.287988 16 H 2.829002 3.351874 3.285484 4.101434 2.296937 6 7 8 9 10 6 C 0.000000 7 H 2.672788 0.000000 8 H 3.823044 1.788910 0.000000 9 H 1.090678 3.722920 4.908775 0.000000 10 H 1.097221 2.171567 3.722834 1.788843 0.000000 11 C 1.775197 2.919295 3.601931 2.355994 2.288540 12 C 2.698994 2.289000 2.356841 3.601263 2.918660 13 H 2.296394 3.864593 4.279855 2.553910 3.117049 14 H 2.287403 3.367433 4.313843 2.602981 2.470552 15 H 3.438004 2.470482 2.603659 4.312853 3.366316 16 H 3.441287 3.117124 2.554244 4.279379 3.863990 11 12 13 14 15 11 C 0.000000 12 C 1.511334 0.000000 13 H 1.092975 2.196556 0.000000 14 H 1.092380 2.198785 1.792736 0.000000 15 H 2.198846 1.092320 3.000407 2.409501 0.000000 16 H 2.196638 1.092914 2.402190 3.000309 1.792829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418294 4.2379399 2.6054315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613930054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399544207278E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=7.92D-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=9.26D-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 -0.000878695 -0.003221136 -0.004722676 2 6 -0.000841045 0.003213187 -0.004722438 3 1 0.002278666 0.001252815 0.003666142 4 1 0.002273339 -0.001268683 0.003666896 5 6 -0.056328277 -0.017565738 -0.022383143 6 6 -0.056092930 0.017880940 -0.022364694 7 1 0.001840549 0.001336438 -0.000264469 8 1 -0.002065511 -0.000970791 -0.001343693 9 1 -0.002046524 0.000979786 -0.001339286 10 1 0.001824589 -0.001348469 -0.000267020 11 6 0.056114112 -0.016990729 0.025601245 12 6 0.056322273 0.016686517 0.025620319 13 1 -0.000569929 0.001776921 0.000526809 14 1 -0.000617631 0.001753432 -0.001100230 15 1 -0.000628767 -0.001743634 -0.001099720 16 1 -0.000584221 -0.001770858 0.000525958 ------------------------------------------------------------------- Cartesian Forces: Max 0.056328277 RMS 0.018426179 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 = 0.000006506 at pt 29 Maximum DWI gradient std dev = 0.001488522 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.35100 # 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 1.246573 0.667960 -0.301873 2 6 0 1.241607 -0.676561 -0.301799 3 1 0 1.899118 1.253416 -0.939827 4 1 0 1.889781 -1.266898 -0.939702 5 6 0 0.184594 1.361795 0.460827 6 6 0 0.174571 -1.362593 0.461051 7 1 0 0.153926 1.090467 1.525671 8 1 0 0.197465 2.450363 0.370678 9 1 0 0.180157 -2.451322 0.371510 10 1 0 0.146071 -1.090704 1.525866 11 6 0 -1.321584 -0.756190 -0.179260 12 6 0 -1.316525 0.764877 -0.179375 13 1 0 -1.395950 -1.189994 -1.181688 14 1 0 -2.091207 -1.191392 0.465223 15 1 0 -2.082793 1.205393 0.465398 16 1 0 -1.387897 1.199152 -1.181753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344530 0.000000 3 H 1.084232 2.136402 0.000000 4 H 2.136403 1.084227 2.520331 0.000000 5 C 1.480175 2.419456 2.216567 3.432080 0.000000 6 C 2.419584 1.480252 3.432204 2.216577 2.724407 7 H 2.170785 2.764974 3.025050 3.827326 1.099296 8 H 2.174836 3.364537 2.458806 4.289412 1.092370 9 H 3.364610 2.174809 4.289465 2.458648 3.814165 10 H 2.764893 2.170731 3.827233 3.024995 2.674050 11 C 2.939161 2.567354 3.871679 3.339456 2.676592 12 C 2.567852 2.938838 3.340257 3.871253 1.737679 13 H 3.347983 2.827458 4.109284 3.295527 3.421637 14 H 3.896973 3.458471 4.886098 4.222296 3.420243 15 H 3.458644 3.896405 4.222864 4.885476 2.272780 16 H 2.827859 3.347672 3.296353 4.108913 2.279748 6 7 8 9 10 6 C 0.000000 7 H 2.674200 0.000000 8 H 3.814095 1.784718 0.000000 9 H 1.092419 3.725190 4.901715 0.000000 10 H 1.099348 2.181185 3.725084 1.784651 0.000000 11 C 1.736722 2.914457 3.590532 2.330675 2.274503 12 C 2.675750 2.274954 2.331435 3.589911 2.913796 13 H 2.279236 3.864247 4.266264 2.547053 3.117456 14 H 2.272240 3.372248 4.302248 2.599096 2.478006 15 H 3.419102 2.477962 2.599712 4.301316 3.371125 16 H 3.420914 3.117559 2.547341 4.265838 3.863638 11 12 13 14 15 11 C 0.000000 12 C 1.521075 0.000000 13 H 1.094796 2.198285 0.000000 14 H 1.094111 2.200597 1.787652 0.000000 15 H 2.200643 1.094054 2.987059 2.396800 0.000000 16 H 2.198352 1.094738 2.389160 2.986951 1.787743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657145 4.2911067 2.6244863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215865678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000143 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304182061492E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=2.11D-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 -0.001768764 -0.002290235 -0.003944807 2 6 -0.001733882 0.002287983 -0.003944730 3 1 0.002152092 0.001202064 0.003689188 4 1 0.002147264 -0.001216646 0.003689273 5 6 -0.051492922 -0.016193346 -0.021760741 6 6 -0.051244037 0.016465169 -0.021729580 7 1 0.001383967 0.001240321 -0.000486997 8 1 -0.002099223 -0.000896014 -0.001406514 9 1 -0.002081178 0.000904834 -0.001402373 10 1 0.001370303 -0.001249481 -0.000487964 11 6 0.052015556 -0.014153135 0.024112678 12 6 0.052223317 0.013886443 0.024142448 13 1 -0.000196397 0.001729334 0.000630706 14 1 -0.000228594 0.001676317 -0.000865829 15 1 -0.000238443 -0.001668622 -0.000865604 16 1 -0.000209058 -0.001724985 0.000630848 ------------------------------------------------------------------- Cartesian Forces: Max 0.052223317 RMS 0.016998569 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 = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430842 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.61223 # 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 1.245831 0.667277 -0.303101 2 6 0 1.240877 -0.675879 -0.303026 3 1 0 1.907794 1.258295 -0.924782 4 1 0 1.898439 -1.271835 -0.924657 5 6 0 0.167748 1.356510 0.453474 6 6 0 0.157812 -1.357222 0.453711 7 1 0 0.158780 1.095364 1.523528 8 1 0 0.188859 2.446893 0.364773 9 1 0 0.171622 -2.447817 0.365621 10 1 0 0.150874 -1.095634 1.523721 11 6 0 -1.304440 -0.760584 -0.171247 12 6 0 -1.299309 0.769186 -0.171350 13 1 0 -1.396145 -1.183088 -1.179121 14 1 0 -2.091623 -1.184794 0.462262 15 1 0 -2.083246 1.198825 0.462438 16 1 0 -1.388141 1.192262 -1.179184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343165 0.000000 3 H 1.083506 2.138314 0.000000 4 H 2.138314 1.083502 2.530147 0.000000 5 C 1.486509 2.419608 2.221935 3.435510 0.000000 6 C 2.419741 1.486577 3.435638 2.221930 2.713750 7 H 2.168296 2.764875 3.013273 3.824089 1.101495 8 H 2.174920 3.362202 2.455699 4.291180 1.094188 9 H 3.362280 2.174893 4.291235 2.455534 3.805343 10 H 2.764790 2.168250 3.823992 3.013235 2.675579 11 C 2.925758 2.550134 3.868092 3.329781 2.653244 12 C 2.550585 2.925423 3.330525 3.867665 1.699297 13 H 3.342350 2.824657 4.115951 3.305588 3.400101 14 H 3.892884 3.456909 4.887526 4.225129 3.400450 15 H 3.457071 3.892331 4.225673 4.886922 2.256528 16 H 2.825055 3.342056 3.306398 4.115600 2.261269 6 7 8 9 10 6 C 0.000000 7 H 2.675759 0.000000 8 H 3.805281 1.780518 0.000000 9 H 1.094234 3.727606 4.894740 0.000000 10 H 1.101543 2.191013 3.727479 1.780456 0.000000 11 C 1.698450 2.908233 3.578431 2.305156 2.259007 12 C 2.652455 2.259430 2.305813 3.577861 2.907551 13 H 2.260806 3.861793 4.251189 2.538437 3.115488 14 H 2.256050 3.374866 4.289435 2.593616 2.482627 15 H 3.399381 2.482598 2.594161 4.288566 3.373744 16 H 3.399439 3.115606 2.538667 4.250819 3.861182 11 12 13 14 15 11 C 0.000000 12 C 1.529779 0.000000 13 H 1.096690 2.199172 0.000000 14 H 1.095876 2.201651 1.782647 0.000000 15 H 2.201676 1.095825 2.973269 2.383634 0.000000 16 H 2.199216 1.096637 2.375364 2.973152 1.782733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911284 4.3465372 2.6439181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036206355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000179 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217633153568E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=8.96D-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 -0.002434641 -0.001588851 -0.003166648 2 6 -0.002399976 0.001590580 -0.003166462 3 1 0.001986644 0.001113092 0.003629444 4 1 0.001982793 -0.001126055 0.003628918 5 6 -0.045091784 -0.014073287 -0.020305543 6 6 -0.044840026 0.014293468 -0.020263033 7 1 0.000977157 0.001153178 -0.000630202 8 1 -0.002048841 -0.000773699 -0.001442700 9 1 -0.002032277 0.000781864 -0.001438888 10 1 0.000966060 -0.001159968 -0.000629636 11 6 0.046205176 -0.011099039 0.021825672 12 6 0.046405417 0.010879090 0.021864207 13 1 0.000091664 0.001639140 0.000668894 14 1 0.000079917 0.001550514 -0.000621997 15 1 0.000071750 -0.001544270 -0.000621986 16 1 0.000080968 -0.001635757 0.000669958 ------------------------------------------------------------------- Cartesian Forces: Max 0.046405417 RMS 0.015040160 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 = 0.000007279 at pt 19 Maximum DWI gradient std dev = 0.001508811 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.87347 # 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 1.244757 0.666736 -0.304201 2 6 0 1.239818 -0.675336 -0.304126 3 1 0 1.916968 1.263423 -0.907949 4 1 0 1.907597 -1.277022 -0.907829 5 6 0 0.151182 1.351413 0.445741 6 6 0 0.141345 -1.352048 0.445998 7 1 0 0.162599 1.100648 1.520559 8 1 0 0.179387 2.443582 0.357848 9 1 0 0.162224 -2.444470 0.358713 10 1 0 0.154647 -1.100946 1.520757 11 6 0 -1.287331 -0.764397 -0.163078 12 6 0 -1.282123 0.772921 -0.163164 13 1 0 -1.395236 -1.175656 -1.176125 14 1 0 -2.090848 -1.177897 0.460005 15 1 0 -2.082505 1.191956 0.460181 16 1 0 -1.387277 1.184846 -1.176182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342081 0.000000 3 H 1.082781 2.140542 0.000000 4 H 2.140541 1.082779 2.540462 0.000000 5 C 1.492348 2.419739 2.226706 3.438867 0.000000 6 C 2.419876 1.492403 3.438996 2.226683 2.703478 7 H 2.165432 2.764778 3.000327 3.820393 1.103742 8 H 2.174972 3.360115 2.452388 4.293196 1.096063 9 H 3.360198 2.174948 4.293254 2.452221 3.796896 10 H 2.764690 2.165396 3.820292 3.000311 2.677636 11 C 2.911963 2.532648 3.864508 3.320392 2.629949 12 C 2.533039 2.911615 3.321066 3.864078 1.661259 13 H 3.335300 2.820321 4.122102 3.315262 3.377564 14 H 3.887537 3.453955 4.888142 4.227098 3.379987 15 H 3.454101 3.887001 4.227608 4.887557 2.239418 16 H 2.820708 3.335024 3.316046 4.121771 2.241704 6 7 8 9 10 6 C 0.000000 7 H 2.677845 0.000000 8 H 3.796843 1.776415 0.000000 9 H 1.096102 3.730650 4.888081 0.000000 10 H 1.103783 2.201609 3.730502 1.776361 0.000000 11 C 1.660549 2.900918 3.565635 2.279500 2.242290 12 C 2.629226 2.242666 2.280037 3.565122 2.900220 13 H 2.241312 3.857528 4.234547 2.528101 3.111413 14 H 2.239021 3.375584 4.275454 2.586659 2.484626 15 H 3.379003 2.484599 2.587121 4.274657 3.374473 16 H 3.376978 3.111530 2.528260 4.234240 3.856923 11 12 13 14 15 11 C 0.000000 12 C 1.537327 0.000000 13 H 1.098654 2.199054 0.000000 14 H 1.097659 2.201833 1.777864 0.000000 15 H 2.201833 1.097616 2.958956 2.369867 0.000000 16 H 2.199072 1.098610 2.360516 2.958829 1.777941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178917 4.4041497 2.6635767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059686382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142733500280E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=6.71D-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 -0.002823585 -0.001054323 -0.002373711 2 6 -0.002787356 0.001057920 -0.002373016 3 1 0.001782956 0.000978238 0.003467411 4 1 0.001780594 -0.000989281 0.003466393 5 6 -0.037026560 -0.011149424 -0.017944936 6 6 -0.036788324 0.011311385 -0.017894961 7 1 0.000639397 0.001083653 -0.000688064 8 1 -0.001901787 -0.000601130 -0.001449230 9 1 -0.001887395 0.000608209 -0.001445873 10 1 0.000630903 -0.001088689 -0.000686193 11 6 0.038543275 -0.007835064 0.018677605 12 6 0.038723755 0.007669825 0.018720599 13 1 0.000274347 0.001500311 0.000639471 14 1 0.000290148 0.001372453 -0.000378291 15 1 0.000283870 -0.001366967 -0.000378430 16 1 0.000265761 -0.001497116 0.000641227 ------------------------------------------------------------------- Cartesian Forces: Max 0.038723755 RMS 0.012509106 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 = 0.000007988 at pt 19 Maximum DWI gradient std dev = 0.001813395 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.13470 # 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 1.243310 0.666296 -0.305157 2 6 0 1.238390 -0.674895 -0.305082 3 1 0 1.927111 1.268875 -0.888430 4 1 0 1.917730 -1.282535 -0.888316 5 6 0 0.135033 1.346744 0.437540 6 6 0 0.125307 -1.347313 0.437822 7 1 0 0.165586 1.106886 1.516791 8 1 0 0.168821 2.440638 0.349291 9 1 0 0.151735 -2.441489 0.350174 10 1 0 0.157591 -1.107210 1.517001 11 6 0 -1.270368 -0.767474 -0.154716 12 6 0 -1.265077 0.775931 -0.154780 13 1 0 -1.393385 -1.167428 -1.172769 14 1 0 -2.088962 -1.170565 0.458624 15 1 0 -2.080649 1.184657 0.458800 16 1 0 -1.385470 1.176639 -1.172815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341200 0.000000 3 H 1.082078 2.143099 0.000000 4 H 2.143096 1.082078 2.551428 0.000000 5 C 1.497627 2.419898 2.230651 3.442239 0.000000 6 C 2.420036 1.497667 3.442366 2.230609 2.694075 7 H 2.162199 2.764936 2.985682 3.816265 1.106006 8 H 2.175113 3.358381 2.448789 4.295622 1.097968 9 H 3.358470 2.175094 4.295684 2.448626 3.789277 10 H 2.764846 2.162177 3.816161 2.985695 2.680977 11 C 2.897742 2.514964 3.861208 3.311710 2.606882 12 C 2.515281 2.897383 3.312295 3.860779 1.623877 13 H 3.326779 2.814553 4.128210 3.325304 3.354135 14 H 3.880909 3.449667 4.888176 4.228518 3.359083 15 H 3.449788 3.880395 4.228979 4.887616 2.221705 16 H 2.814918 3.326526 3.326045 4.127905 2.221285 6 7 8 9 10 6 C 0.000000 7 H 2.681211 0.000000 8 H 3.789236 1.772558 0.000000 9 H 1.097998 3.735258 4.882157 0.000000 10 H 1.106037 2.214111 3.735090 1.772517 0.000000 11 C 1.623337 2.892944 3.552079 2.253800 2.224662 12 C 2.606245 2.224967 2.254196 3.551637 2.892241 13 H 2.220989 3.851835 4.216076 2.515946 3.105482 14 H 2.221410 3.374831 4.260319 2.578320 2.484185 15 H 3.358208 2.484143 2.578681 4.259610 3.373747 16 H 3.353645 3.105579 2.516013 4.215844 3.851248 11 12 13 14 15 11 C 0.000000 12 C 1.543414 0.000000 13 H 1.100695 2.197592 0.000000 14 H 1.099438 2.200885 1.773495 0.000000 15 H 2.200858 1.099407 2.943919 2.355236 0.000000 16 H 2.197578 1.100662 2.344080 2.943783 1.773558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457130 4.4638534 2.6831737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5262755129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825227074301E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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 -0.002847275 -0.000632119 -0.001533696 2 6 -0.002808828 0.000634897 -0.001531917 3 1 0.001533771 0.000780659 0.003165925 4 1 0.001533461 -0.000789515 0.003164647 5 6 -0.027236012 -0.007376694 -0.014616220 6 6 -0.027035506 0.007476988 -0.014566272 7 1 0.000386482 0.001039532 -0.000656883 8 1 -0.001638369 -0.000377032 -0.001420502 9 1 -0.001627087 0.000382672 -0.001417836 10 1 0.000380316 -0.001043507 -0.000654187 11 6 0.028896473 -0.004423714 0.014612583 12 6 0.029038274 0.004318820 0.014652515 13 1 0.000331230 0.001296953 0.000543789 14 1 0.000386403 0.001131107 -0.000143742 15 1 0.000381970 -0.001125797 -0.000143995 16 1 0.000324696 -0.001293252 0.000545792 ------------------------------------------------------------------- Cartesian Forces: Max 0.029038274 RMS 0.009377515 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 = 0.000008671 at pt 19 Maximum DWI gradient std dev = 0.002625687 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 3.39587 # 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 1.241412 0.665937 -0.305863 2 6 0 1.236519 -0.674534 -0.305787 3 1 0 1.939326 1.274697 -0.864320 4 1 0 1.929950 -1.288426 -0.864216 5 6 0 0.119658 1.343105 0.428615 6 6 0 0.110053 -1.343625 0.428930 7 1 0 0.168099 1.115515 1.512132 8 1 0 0.156702 2.438564 0.337569 9 1 0 0.139694 -2.439376 0.338470 10 1 0 0.160060 -1.115871 1.512362 11 6 0 -1.253881 -0.769449 -0.146071 12 6 0 -1.248509 0.777854 -0.146112 13 1 0 -1.390929 -1.157901 -1.169079 14 1 0 -2.086014 -1.162583 0.458576 15 1 0 -2.077731 1.176722 0.458749 16 1 0 -1.383060 1.167147 -1.169110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340480 0.000000 3 H 1.081456 2.146020 0.000000 4 H 2.146013 1.081458 2.563140 0.000000 5 C 1.502115 2.420247 2.233283 3.445798 0.000000 6 C 2.420379 1.502138 3.445917 2.233226 2.686747 7 H 2.158524 2.765976 2.968182 3.811834 1.108220 8 H 2.175502 3.357275 2.444764 4.298738 1.099860 9 H 3.357367 2.175491 4.298805 2.444618 3.783608 10 H 2.765882 2.158519 3.811722 2.968233 2.687509 11 C 2.883114 2.497320 3.858884 3.304821 2.584522 12 C 2.497549 2.882758 3.305294 3.858469 1.587986 13 H 3.316737 2.807562 4.135337 3.337396 3.330095 14 H 3.872933 3.444077 4.888123 4.230080 3.338316 15 H 3.444160 3.872456 4.230467 4.887605 2.203884 16 H 2.807892 3.316521 3.338070 4.135073 2.200420 6 7 8 9 10 6 C 0.000000 7 H 2.687762 0.000000 8 H 3.783580 1.769234 0.000000 9 H 1.099878 3.743733 4.877970 0.000000 10 H 1.108240 2.231401 3.743549 1.769209 0.000000 11 C 1.587646 2.885264 3.537654 2.228338 2.206725 12 C 2.583996 2.206935 2.228570 3.537301 2.884579 13 H 2.200245 3.845501 4.195201 2.501538 3.097977 14 H 2.203716 3.373534 4.244134 2.568736 2.481430 15 H 3.337579 2.481353 2.568973 4.243537 3.372505 16 H 3.329729 3.098034 2.501490 4.195067 3.844955 11 12 13 14 15 11 C 0.000000 12 C 1.547312 0.000000 13 H 1.102825 2.194059 0.000000 14 H 1.101180 2.198262 1.769866 0.000000 15 H 2.198207 1.101163 2.927795 2.339319 0.000000 16 H 2.194014 1.102805 2.325061 2.927652 1.769911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737387 4.5252168 2.7018626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8572837235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399755785762E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002329432 -0.000275548 -0.000582671 2 6 -0.002290214 0.000273868 -0.000579032 3 1 0.001211587 0.000485002 0.002650776 4 1 0.001213889 -0.000491414 0.002649728 5 6 -0.015929527 -0.002818023 -0.010343880 6 6 -0.015799206 0.002859444 -0.010305963 7 1 0.000230664 0.001027301 -0.000539184 8 1 -0.001224645 -0.000109320 -0.001344034 9 1 -0.001217789 0.000113248 -0.001342498 10 1 0.000226092 -0.001030914 -0.000536465 11 6 0.017329672 -0.001145583 0.009662134 12 6 0.017408160 0.001102059 0.009687980 13 1 0.000235079 0.000995266 0.000391844 14 1 0.000354165 0.000803891 0.000069153 15 1 0.000351179 -0.000798602 0.000068761 16 1 0.000230324 -0.000990675 0.000393354 ------------------------------------------------------------------- Cartesian Forces: Max 0.017408160 RMS 0.005715666 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 = 0.000008733 at pt 19 Maximum DWI gradient std dev = 0.005014634 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 = 0.26089 NET REACTION COORDINATE UP TO THIS POINT = 3.65676 # 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 1.239139 0.665662 -0.305687 2 6 0 1.234296 -0.674267 -0.305603 3 1 0 1.956647 1.280238 -0.831427 4 1 0 1.947318 -1.294061 -0.831329 5 6 0 0.106529 1.342683 0.418183 6 6 0 0.097034 -1.343181 0.418533 7 1 0 0.171089 1.131587 1.506149 8 1 0 0.142505 2.439122 0.317597 9 1 0 0.125557 -2.439895 0.318507 10 1 0 0.162983 -1.132002 1.506409 11 6 0 -1.239542 -0.769444 -0.137030 12 6 0 -1.234116 0.777831 -0.137050 13 1 0 -1.389517 -1.146387 -1.164863 14 1 0 -2.082128 -1.153973 0.461499 15 1 0 -2.073881 1.168189 0.461663 16 1 0 -1.381706 1.155709 -1.164880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339937 0.000000 3 H 1.081169 2.149040 0.000000 4 H 2.149030 1.081172 2.574316 0.000000 5 C 1.505041 2.421531 2.233464 3.449957 0.000000 6 C 2.421641 1.505052 3.450056 2.233410 2.685881 7 H 2.154197 2.770192 2.945264 3.808223 1.110136 8 H 2.176293 3.357615 2.440159 4.302794 1.101631 9 H 3.357702 2.176294 4.302863 2.440056 3.783938 10 H 2.770089 2.154210 3.808098 2.945358 2.703976 11 C 2.869117 2.481401 3.859924 3.303537 2.565395 12 C 2.481533 2.868807 3.303867 3.859570 1.557135 13 H 3.306287 2.801003 4.146867 3.356713 3.307516 14 H 3.863994 3.437619 4.889657 4.234083 3.320449 15 H 3.437653 3.863596 4.234359 4.889228 2.187813 16 H 2.801283 3.306151 3.357276 4.146690 2.180801 6 7 8 9 10 6 C 0.000000 7 H 2.704232 0.000000 8 H 3.783923 1.767236 0.000000 9 H 1.101635 3.764046 4.879046 0.000000 10 H 1.110144 2.263603 3.763857 1.767228 0.000000 11 C 1.557004 2.881637 3.523015 2.204861 2.190757 12 C 2.565020 2.190856 2.204921 3.522783 2.881025 13 H 2.180758 3.841740 4.171409 2.483747 3.089686 14 H 2.187783 3.375213 4.228478 2.558889 2.476458 15 H 3.319897 2.476324 2.558983 4.228036 3.374305 16 H 3.307314 3.089685 2.483567 4.171408 3.841285 11 12 13 14 15 11 C 0.000000 12 C 1.547285 0.000000 13 H 1.104998 2.187045 0.000000 14 H 1.102746 2.193001 1.767716 0.000000 15 H 2.192938 1.102743 2.910534 2.322176 0.000000 16 H 2.186985 1.104993 2.302110 2.910383 1.767740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972991 4.5841286 2.7155151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1558865021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000474 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165184044073E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=8.90D-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 -0.000921777 0.000040682 0.000581082 2 6 -0.000888505 -0.000051453 0.000587340 3 1 0.000728321 0.000035975 0.001785157 4 1 0.000733330 -0.000039546 0.001785385 5 6 -0.004788422 0.001782184 -0.005698542 6 6 -0.004754735 -0.001782796 -0.005685910 7 1 0.000160642 0.001034046 -0.000375445 8 1 -0.000623956 0.000133084 -0.001186674 9 1 -0.000622819 -0.000131066 -0.001186987 10 1 0.000156244 -0.001037711 -0.000373842 11 6 0.005260508 0.000928538 0.004420123 12 6 0.005262751 -0.000921035 0.004422230 13 1 -0.000043153 0.000542893 0.000228287 14 1 0.000195182 0.000370418 0.000235045 15 1 0.000192867 -0.000366260 0.000234339 16 1 -0.000046478 -0.000537951 0.000228412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698542 RMS 0.002188486 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014479479 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.91463 # 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 1.238852 0.665514 -0.301943 2 6 0 1.234085 -0.674158 -0.301838 3 1 0 1.979359 1.280452 -0.794883 4 1 0 1.970171 -1.294414 -0.794745 5 6 0 0.100996 1.350754 0.405815 6 6 0 0.091519 -1.351268 0.406177 7 1 0 0.175338 1.165216 1.498529 8 1 0 0.131457 2.446135 0.280831 9 1 0 0.114471 -2.446888 0.281698 10 1 0 0.167073 -1.165746 1.498815 11 6 0 -1.234751 -0.767673 -0.129063 12 6 0 -1.229353 0.776114 -0.129093 13 1 0 -1.396949 -1.136792 -1.159363 14 1 0 -2.078652 -1.148337 0.471533 15 1 0 -2.070470 1.162643 0.471666 16 1 0 -1.389216 1.146264 -1.159388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339680 0.000000 3 H 1.081429 2.149192 0.000000 4 H 2.149185 1.081433 2.574882 0.000000 5 C 1.505055 2.425887 2.230441 3.454283 0.000000 6 C 2.425946 1.505065 3.454335 2.230421 2.702038 7 H 2.149992 2.783085 2.920190 3.811864 1.110845 8 H 2.176364 3.360286 2.435306 4.304583 1.102910 9 H 3.360344 2.176378 4.304637 2.435272 3.799693 10 H 2.782975 2.150006 3.811734 2.920297 2.744410 11 C 2.864023 2.476641 3.868933 3.315436 2.560869 12 C 2.476721 2.863853 3.315639 3.868737 1.544722 13 H 3.306195 2.805658 4.168377 3.390470 3.298712 14 H 3.859295 3.434702 4.895946 4.244734 3.316722 15 H 3.434708 3.859045 4.244896 4.895682 2.180593 16 H 2.805900 3.306211 3.390895 4.168375 2.170808 6 7 8 9 10 6 C 0.000000 7 H 2.744622 0.000000 8 H 3.799681 1.767900 0.000000 9 H 1.102908 3.812044 4.893053 0.000000 10 H 1.110849 2.330976 3.811881 1.767899 0.000000 11 C 1.544687 2.893694 3.516120 2.192918 2.184848 12 C 2.560658 2.184883 2.192901 3.516014 2.893252 13 H 2.170818 3.851716 4.153017 2.465238 3.084301 14 H 2.180618 3.389354 4.223883 2.555790 2.469593 15 H 3.316358 2.469435 2.555828 4.223597 3.388662 16 H 3.298671 3.084269 2.465024 4.153137 3.851424 11 12 13 14 15 11 C 0.000000 12 C 1.543796 0.000000 13 H 1.106379 2.179163 0.000000 14 H 1.103535 2.187596 1.767675 0.000000 15 H 2.187560 1.103537 2.898497 2.310995 0.000000 16 H 2.179125 1.106379 2.283069 2.898348 1.767686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963035 4.6134657 2.7082999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2161371248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585196103088E-03 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=8.91D-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 0.000610699 0.000139086 0.001526903 2 6 0.000628791 -0.000154786 0.001533938 3 1 0.000257429 -0.000240338 0.000834253 4 1 0.000261609 0.000239375 0.000836267 5 6 -0.000433452 0.003132776 -0.003413661 6 6 -0.000443675 -0.003139485 -0.003414531 7 1 0.000071253 0.000930764 -0.000336898 8 1 -0.000154229 0.000055507 -0.000938996 9 1 -0.000155179 -0.000054553 -0.000940613 10 1 0.000066171 -0.000933700 -0.000336946 11 6 -0.000121789 0.000316396 0.001846101 12 6 -0.000136121 -0.000296307 0.001840049 13 1 -0.000300826 0.000151538 0.000178167 14 1 0.000076771 0.000071007 0.000304626 15 1 0.000075077 -0.000069563 0.000303730 16 1 -0.000302530 -0.000147717 0.000177610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414531 RMS 0.001134821 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029673045 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 = 0.25030 NET REACTION COORDINATE UP TO THIS POINT = 4.16493 # 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 1.241633 0.665373 -0.295350 2 6 0 1.236920 -0.674065 -0.295220 3 1 0 1.996845 1.276447 -0.770828 4 1 0 1.987791 -1.290529 -0.770618 5 6 0 0.099799 1.361545 0.393379 6 6 0 0.090279 -1.362076 0.393737 7 1 0 0.177597 1.203535 1.490158 8 1 0 0.127125 2.454105 0.240195 9 1 0 0.110060 -2.454859 0.240992 10 1 0 0.169112 -1.204168 1.490459 11 6 0 -1.236540 -0.767137 -0.122917 12 6 0 -1.231177 0.775646 -0.122965 13 1 0 -1.412682 -1.132773 -1.152618 14 1 0 -2.075605 -1.146167 0.486132 15 1 0 -2.067479 1.160511 0.486228 16 1 0 -1.404997 1.142405 -1.152661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339447 0.000000 3 H 1.081589 2.146669 0.000000 4 H 2.146668 1.081591 2.566992 0.000000 5 C 1.504257 2.431238 2.227421 3.457296 0.000000 6 C 2.431257 1.504262 3.457313 2.227419 2.723637 7 H 2.147051 2.799128 2.902936 3.822076 1.110830 8 H 2.174511 3.362107 2.429999 4.301872 1.103586 9 H 3.362138 2.174526 4.301905 2.429999 3.819459 10 H 2.799036 2.147061 3.821974 2.903019 2.791285 11 C 2.867606 2.481200 3.879537 3.330130 2.565863 12 C 2.481264 2.867549 3.330264 3.879470 1.543174 13 H 3.318679 2.822398 4.192252 3.425497 3.301412 14 H 3.859593 3.436016 4.902434 4.255755 3.321084 15 H 3.436022 3.859453 4.255861 4.902293 2.178560 16 H 2.822622 3.318809 3.425827 4.192390 2.168564 6 7 8 9 10 6 C 0.000000 7 H 2.791437 0.000000 8 H 3.819446 1.768864 0.000000 9 H 1.103584 3.866371 4.908994 0.000000 10 H 1.110833 2.407718 3.866250 1.768865 0.000000 11 C 1.543156 2.912962 3.516794 2.189559 2.183996 12 C 2.565752 2.184010 2.189543 3.516752 2.912664 13 H 2.168567 3.869313 4.144470 2.451286 3.081075 14 H 2.178578 3.406770 4.227820 2.559277 2.459835 15 H 3.320831 2.459693 2.559337 4.227614 3.406248 16 H 3.301457 3.081044 2.451123 4.144632 3.869148 11 12 13 14 15 11 C 0.000000 12 C 1.542793 0.000000 13 H 1.106797 2.176049 0.000000 14 H 1.103918 2.185731 1.767810 0.000000 15 H 2.185714 1.103919 2.893739 2.306693 0.000000 16 H 2.176029 1.106796 2.275191 2.893600 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809311 4.6164681 2.6886489 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1091057437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000105 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140040129963E-03 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000765720 0.000058336 0.001574196 2 6 0.000774507 -0.000068672 0.001579680 3 1 0.000216156 -0.000129880 0.000455843 4 1 0.000218119 0.000128890 0.000457510 5 6 -0.000186435 0.002404681 -0.002747725 6 6 -0.000197918 -0.002408329 -0.002748381 7 1 0.000016101 0.000740358 -0.000326389 8 1 -0.000065589 -0.000061408 -0.000735667 9 1 -0.000065540 0.000062347 -0.000736895 10 1 0.000011406 -0.000742209 -0.000326923 11 6 -0.000512356 0.000004256 0.001323004 12 6 -0.000517910 0.000008465 0.001319603 13 1 -0.000315006 0.000066178 0.000180720 14 1 0.000087727 0.000042724 0.000275804 15 1 0.000086714 -0.000042429 0.000275250 16 1 -0.000315696 -0.000063307 0.000180371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748381 RMS 0.000916875 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 = 0.025181094 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 = 0.26057 NET REACTION COORDINATE UP TO THIS POINT = 4.42551 # 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 1.245435 0.665202 -0.287918 2 6 0 1.240753 -0.673933 -0.287764 3 1 0 2.013025 1.272505 -0.749331 4 1 0 2.004067 -1.286695 -0.749057 5 6 0 0.098840 1.371806 0.380340 6 6 0 0.089266 -1.372348 0.380693 7 1 0 0.178754 1.242028 1.480690 8 1 0 0.123896 2.460609 0.198634 9 1 0 0.106771 -2.461362 0.199370 10 1 0 0.170021 -1.242740 1.481003 11 6 0 -1.239284 -0.766917 -0.116882 12 6 0 -1.233939 0.775477 -0.116942 13 1 0 -1.431313 -1.130121 -1.144841 14 1 0 -2.071897 -1.144117 0.502756 15 1 0 -2.063808 1.158474 0.502823 16 1 0 -1.423650 1.139909 -1.144895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339143 0.000000 3 H 1.082088 2.144310 0.000000 4 H 2.144312 1.082088 2.559215 0.000000 5 C 1.503508 2.436263 2.224887 3.460210 0.000000 6 C 2.436263 1.503510 3.460209 2.224890 2.744170 7 H 2.144414 2.815348 2.887642 3.833794 1.110854 8 H 2.172111 3.362931 2.424672 4.298307 1.104146 9 H 3.362946 2.172123 4.298325 2.424683 3.837445 10 H 2.815287 2.144423 3.833734 2.887702 2.837671 11 C 2.872985 2.487656 3.890597 3.345017 2.571369 12 C 2.487707 2.872990 3.345105 3.890604 1.542465 13 H 3.335038 2.842996 4.218115 3.461646 3.305629 14 H 3.860504 3.437971 4.908601 4.266244 3.325200 15 H 3.437975 3.860424 4.266317 4.908529 2.176594 16 H 2.843197 3.335227 3.461905 4.218333 2.167509 6 7 8 9 10 6 C 0.000000 7 H 2.837774 0.000000 8 H 3.837434 1.769637 0.000000 9 H 1.104145 3.919447 4.922001 0.000000 10 H 1.110856 2.484784 3.919361 1.769639 0.000000 11 C 1.542456 2.932393 3.517774 2.187012 2.183067 12 C 2.571315 2.183070 2.187001 3.517766 2.932188 13 H 2.167507 3.887520 4.137262 2.438197 3.077662 14 H 2.176606 3.422787 4.231790 2.563936 2.448037 15 H 3.325011 2.447915 2.564008 4.231632 3.422375 16 H 3.305718 3.077632 2.438076 4.137438 3.887434 11 12 13 14 15 11 C 0.000000 12 C 1.542403 0.000000 13 H 1.107019 2.174129 0.000000 14 H 1.104299 2.184271 1.767801 0.000000 15 H 2.184263 1.104300 2.890071 2.302605 0.000000 16 H 2.174118 1.107018 2.270043 2.889941 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664413 4.6144243 2.6678919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9854338933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716983606338E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642545 0.000057049 0.001277564 2 6 0.000645960 -0.000063119 0.001280861 3 1 0.000155565 -0.000088585 0.000343965 4 1 0.000156527 0.000087885 0.000344927 5 6 -0.000130801 0.001724255 -0.002146630 6 6 -0.000140887 -0.001725958 -0.002146894 7 1 0.000001864 0.000565572 -0.000314579 8 1 -0.000045497 -0.000123747 -0.000554555 9 1 -0.000044762 0.000124603 -0.000555233 10 1 -0.000001999 -0.000566595 -0.000315103 11 6 -0.000453792 -0.000023961 0.001008867 12 6 -0.000455450 0.000030740 0.001007124 13 1 -0.000255545 0.000047342 0.000171327 14 1 0.000091352 0.000038060 0.000213778 15 1 0.000090760 -0.000038229 0.000213490 16 1 -0.000255840 -0.000045312 0.000171092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146894 RMS 0.000705029 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 = 0.033027431 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 4.68673 # 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 1.249493 0.665025 -0.280300 2 6 0 1.244830 -0.673787 -0.280131 3 1 0 2.028892 1.268900 -0.727458 4 1 0 2.019995 -1.283194 -0.727141 5 6 0 0.097888 1.381399 0.367040 6 6 0 0.088255 -1.381946 0.367390 7 1 0 0.179654 1.280070 1.470307 8 1 0 0.120814 2.465677 0.157026 9 1 0 0.103648 -2.466424 0.157721 10 1 0 0.170663 -1.280835 1.470629 11 6 0 -1.242225 -0.766701 -0.110820 12 6 0 -1.236887 0.775297 -0.110888 13 1 0 -1.450705 -1.127817 -1.136489 14 1 0 -2.067736 -1.142075 0.519986 15 1 0 -2.059671 1.156427 0.520031 16 1 0 -1.443050 1.137751 -1.136553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338820 0.000000 3 H 1.082625 2.142169 0.000000 4 H 2.142171 1.082625 2.552109 0.000000 5 C 1.502809 2.440921 2.222466 3.462915 0.000000 6 C 2.440915 1.502810 3.462910 2.222470 2.763361 7 H 2.141836 2.831288 2.872276 3.845251 1.110923 8 H 2.169682 3.363146 2.419782 4.294493 1.104668 9 H 3.363152 2.169690 4.294502 2.419794 3.853516 10 H 2.831254 2.141845 3.845224 2.872321 2.882828 11 C 2.878754 2.494542 3.901809 3.359865 2.576546 12 C 2.494583 2.878785 3.359927 3.901850 1.541881 13 H 3.352375 2.864507 4.244897 3.498209 3.309820 14 H 3.861357 3.439850 4.914395 4.276071 3.328850 15 H 3.439851 3.861304 4.276122 4.914353 2.174645 16 H 2.864687 3.352585 3.498420 4.245147 2.166714 6 7 8 9 10 6 C 0.000000 7 H 2.882899 0.000000 8 H 3.853507 1.770263 0.000000 9 H 1.104668 3.970501 4.932131 0.000000 10 H 1.110924 2.560921 3.970440 1.770265 0.000000 11 C 1.541877 2.951436 3.518222 2.184615 2.182101 12 C 2.576518 2.182100 2.184608 3.518229 2.951283 13 H 2.166710 3.905301 4.129898 2.425461 3.073974 14 H 2.174654 3.438119 4.235253 2.569055 2.435859 15 H 3.328697 2.435753 2.569129 4.235123 3.437772 16 H 3.309926 3.073945 2.425368 4.130072 3.905256 11 12 13 14 15 11 C 0.000000 12 C 1.542008 0.000000 13 H 1.107188 2.172423 0.000000 14 H 1.104668 2.182803 1.767722 0.000000 15 H 2.182799 1.104669 2.886636 2.298517 0.000000 16 H 2.172417 1.107187 2.265580 2.886513 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536855 4.6108712 2.6477269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8648897328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115214514236E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467535 0.000066409 0.000957205 2 6 0.000468306 -0.000069977 0.000958660 3 1 0.000090391 -0.000070026 0.000268093 4 1 0.000090893 0.000069658 0.000268520 5 6 -0.000087280 0.001207745 -0.001580971 6 6 -0.000095107 -0.001208392 -0.001581011 7 1 -0.000003974 0.000417496 -0.000293590 8 1 -0.000031943 -0.000160443 -0.000394515 9 1 -0.000030846 0.000161053 -0.000394823 10 1 -0.000006890 -0.000417964 -0.000293956 11 6 -0.000330116 -0.000037292 0.000743813 12 6 -0.000330179 0.000040726 0.000742932 13 1 -0.000184999 0.000037052 0.000150439 14 1 0.000084862 0.000030900 0.000149540 15 1 0.000084501 -0.000031258 0.000149395 16 1 -0.000185155 -0.000035687 0.000150269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581011 RMS 0.000515947 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 = 0.045053028 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.94800 # 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 1.253523 0.664847 -0.272585 2 6 0 1.248866 -0.673636 -0.272408 3 1 0 2.044318 1.265512 -0.705088 4 1 0 2.035460 -1.279905 -0.704752 5 6 0 0.096943 1.390571 0.353597 6 6 0 0.087248 -1.391118 0.353946 7 1 0 0.180461 1.318088 1.459103 8 1 0 0.117824 2.469549 0.115306 9 1 0 0.100630 -2.470286 0.115979 10 1 0 0.171208 -1.318884 1.459434 11 6 0 -1.245127 -0.766489 -0.104719 12 6 0 -1.239790 0.775113 -0.104793 13 1 0 -1.470186 -1.125638 -1.127742 14 1 0 -2.063192 -1.140089 0.537354 15 1 0 -2.055143 1.154426 0.537381 16 1 0 -1.462534 1.135709 -1.127813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338491 0.000000 3 H 1.083150 2.140152 0.000000 4 H 2.140153 1.083150 2.545432 0.000000 5 C 1.502150 2.445355 2.220073 3.465457 0.000000 6 C 2.445349 1.502151 3.465452 2.220077 2.781706 7 H 2.139376 2.847207 2.856650 3.856535 1.111023 8 H 2.167307 3.362913 2.415394 4.290481 1.105175 9 H 3.362916 2.167312 4.290485 2.415404 3.868164 10 H 2.847189 2.139386 3.856527 2.856687 2.927377 11 C 2.884467 2.501348 3.912789 3.374298 2.581495 12 C 2.501384 2.884507 3.374346 3.912840 1.541352 13 H 3.369825 2.886026 4.271765 3.534441 3.313845 14 H 3.861915 3.441369 4.919575 4.285012 3.332295 15 H 3.441366 3.861871 4.285050 4.919543 2.172790 16 H 2.886190 3.370035 3.534623 4.272018 2.165987 6 7 8 9 10 6 C 0.000000 7 H 2.927432 0.000000 8 H 3.868156 1.770756 0.000000 9 H 1.105175 4.020215 4.939864 0.000000 10 H 1.111023 2.636988 4.020168 1.770757 0.000000 11 C 1.541350 2.970405 3.518237 2.182360 2.181220 12 C 2.581478 2.181217 2.182355 3.518250 2.970277 13 H 2.165983 3.922780 4.122174 2.412962 3.070017 14 H 2.172797 3.453438 4.238448 2.574705 2.423786 15 H 3.332159 2.423692 2.574778 4.238334 3.453126 16 H 3.313954 3.069989 2.412884 4.122341 3.922752 11 12 13 14 15 11 C 0.000000 12 C 1.541611 0.000000 13 H 1.107346 2.170798 0.000000 14 H 1.105018 2.181363 1.767600 0.000000 15 H 2.181361 1.105019 2.883315 2.294530 0.000000 16 H 2.170793 1.107345 2.261360 2.883198 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416558 4.6071042 2.6283525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488268612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146106511218E-02 A.U. after 10 cycles NFock= 9 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=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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290083 0.000076323 0.000665374 2 6 0.000289778 -0.000078299 0.000665737 3 1 0.000031427 -0.000056934 0.000196783 4 1 0.000031767 0.000056858 0.000196902 5 6 -0.000046998 0.000807176 -0.001061073 6 6 -0.000052469 -0.000807397 -0.001061006 7 1 -0.000008462 0.000290097 -0.000272476 8 1 -0.000020387 -0.000186711 -0.000252764 9 1 -0.000019083 0.000187062 -0.000252886 10 1 -0.000010481 -0.000290253 -0.000272671 11 6 -0.000199805 -0.000049655 0.000507184 12 6 -0.000199373 0.000051298 0.000506734 13 1 -0.000117830 0.000029145 0.000126570 14 1 0.000075016 0.000024126 0.000090605 15 1 0.000074767 -0.000024535 0.000090540 16 1 -0.000117951 -0.000028301 0.000126446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061073 RMS 0.000351089 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 = 0.066066434 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.20927 # 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 1.257366 0.664670 -0.264779 2 6 0 1.252712 -0.673483 -0.264601 3 1 0 2.059093 1.262255 -0.682456 4 1 0 2.050261 -1.276744 -0.682118 5 6 0 0.096016 1.399495 0.340078 6 6 0 0.086260 -1.400041 0.340427 7 1 0 0.181190 1.356411 1.447105 8 1 0 0.114941 2.472351 0.073378 9 1 0 0.097728 -2.473079 0.074041 10 1 0 0.171673 -1.357224 1.447445 11 6 0 -1.247859 -0.766293 -0.098590 12 6 0 -1.242521 0.774938 -0.098669 13 1 0 -1.489455 -1.123513 -1.118684 14 1 0 -2.058269 -1.138151 0.554671 15 1 0 -2.050233 1.152465 0.554684 16 1 0 -1.481805 1.133716 -1.118760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338162 0.000000 3 H 1.083664 2.138209 0.000000 4 H 2.138210 1.083664 2.539014 0.000000 5 C 1.501517 2.449658 2.217675 3.467883 0.000000 6 C 2.449652 1.501517 3.467878 2.217678 2.799553 7 H 2.137102 2.863315 2.840847 3.867883 1.111135 8 H 2.164993 3.362295 2.411502 4.286251 1.105670 9 H 3.362296 2.164997 4.286253 2.411510 3.881703 10 H 2.863302 2.137112 3.867881 2.840881 2.971782 11 C 2.889883 2.507793 3.923243 3.388016 2.586323 12 C 2.507825 2.889922 3.388058 3.923292 1.540861 13 H 3.387002 2.907140 4.298183 3.569826 3.317722 14 H 3.862007 3.442342 4.923931 4.292886 3.335662 15 H 3.442336 3.861963 4.292916 4.923899 2.171052 16 H 2.907292 3.387203 3.569992 4.298426 2.165264 6 7 8 9 10 6 C 0.000000 7 H 2.971831 0.000000 8 H 3.881695 1.771112 0.000000 9 H 1.105669 4.069063 4.945460 0.000000 10 H 1.111134 2.713652 4.069020 1.771113 0.000000 11 C 1.540859 2.989520 3.517898 2.180258 2.180481 12 C 2.586310 2.180477 2.180255 3.517914 2.989403 13 H 2.165260 3.940096 4.114041 2.400640 3.065777 14 H 2.171057 3.469072 4.241487 2.580961 2.411987 15 H 3.335535 2.411900 2.581033 4.241383 3.468779 16 H 3.317827 3.065749 2.400570 4.114204 3.940074 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.107505 2.169223 0.000000 14 H 1.105348 2.179956 1.767450 0.000000 15 H 2.179955 1.105348 2.880054 2.290630 0.000000 16 H 2.169219 1.107504 2.257242 2.879941 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296330 4.6038713 2.6098277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374143695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165886560558E-02 A.U. after 10 cycles NFock= 9 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=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=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135052 0.000085198 0.000405258 2 6 0.000134448 -0.000086045 0.000405274 3 1 -0.000016966 -0.000045786 0.000130825 4 1 -0.000016673 0.000045960 0.000130826 5 6 -0.000011983 0.000481837 -0.000596387 6 6 -0.000015324 -0.000481962 -0.000596305 7 1 -0.000012336 0.000176983 -0.000252814 8 1 -0.000010619 -0.000206289 -0.000126638 9 1 -0.000009183 0.000206440 -0.000126704 10 1 -0.000013555 -0.000176999 -0.000252879 11 6 -0.000086730 -0.000060260 0.000298068 12 6 -0.000086213 0.000060885 0.000297871 13 1 -0.000058558 0.000022493 0.000102804 14 1 0.000063748 0.000018235 0.000039046 15 1 0.000063564 -0.000018625 0.000039033 16 1 -0.000058673 -0.000022065 0.000102720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596387 RMS 0.000211322 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 = 0.109273443 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.47055 # 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 1.260974 0.664497 -0.256883 2 6 0 1.256321 -0.673332 -0.256706 3 1 0 2.073153 1.259099 -0.659669 4 1 0 2.064341 -1.273679 -0.659334 5 6 0 0.095112 1.408225 0.326504 6 6 0 0.085296 -1.408768 0.326854 7 1 0 0.181836 1.395109 1.434284 8 1 0 0.112176 2.474103 0.031235 9 1 0 0.094952 -2.474824 0.031896 10 1 0 0.172052 -1.395930 1.434633 11 6 0 -1.250377 -0.766116 -0.092438 12 6 0 -1.245039 0.774780 -0.092519 13 1 0 -1.508416 -1.121422 -1.109344 14 1 0 -2.052967 -1.136252 0.571883 15 1 0 -2.044943 1.150537 0.571889 16 1 0 -1.500774 1.131756 -1.109421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 H 1.084169 2.136325 0.000000 4 H 2.136326 1.084169 2.532793 0.000000 5 C 1.500902 2.453858 2.215270 3.470209 0.000000 6 C 2.453853 1.500902 3.470204 2.215273 2.817010 7 H 2.135036 2.879656 2.824928 3.879367 1.111247 8 H 2.162735 3.361298 2.408114 4.281787 1.106151 9 H 3.361300 2.162739 4.281790 2.408120 3.894209 10 H 2.879642 2.135045 3.879364 2.824961 3.016149 11 C 2.894923 2.513787 3.933077 3.400934 2.591064 12 C 2.513817 2.894959 3.400973 3.933124 1.540402 13 H 3.403780 2.927720 4.323971 3.604204 3.321457 14 H 3.861575 3.442709 4.927403 4.299653 3.338985 15 H 3.442700 3.861529 4.299678 4.927367 2.169436 16 H 2.927867 3.403974 3.604365 4.324204 2.164525 6 7 8 9 10 6 C 0.000000 7 H 3.016198 0.000000 8 H 3.894201 1.771335 0.000000 9 H 1.106151 4.117114 4.948957 0.000000 10 H 1.111246 2.791057 4.117070 1.771335 0.000000 11 C 1.540400 3.008822 3.517224 2.178315 2.179890 12 C 2.591051 2.179887 2.178312 3.517241 3.008708 13 H 2.164521 3.957263 4.105489 2.388497 3.061233 14 H 2.169441 3.485093 4.244386 2.587840 2.400517 15 H 3.338862 2.400434 2.587913 4.244288 3.484808 16 H 3.321561 3.061204 2.388430 4.105651 3.957241 11 12 13 14 15 11 C 0.000000 12 C 1.540905 0.000000 13 H 1.107666 2.167691 0.000000 14 H 1.105656 2.178583 1.767281 0.000000 15 H 2.178582 1.105657 2.876839 2.286803 0.000000 16 H 2.167688 1.107666 2.253191 2.876728 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174074 4.6014087 2.5921591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307183368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175974402879E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-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=8.27D-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 0.000011338 0.000092970 0.000175239 2 6 0.000010678 -0.000092995 0.000175249 3 1 -0.000055291 -0.000036213 0.000072128 4 1 -0.000055032 0.000036609 0.000072110 5 6 0.000017251 0.000210907 -0.000189612 6 6 0.000015762 -0.000211061 -0.000189547 7 1 -0.000015606 0.000075104 -0.000233762 8 1 -0.000002549 -0.000219654 -0.000014915 9 1 -0.000001026 0.000219678 -0.000014974 10 1 -0.000016116 -0.000075062 -0.000233753 11 6 0.000001336 -0.000068603 0.000115480 12 6 0.000001833 0.000068592 0.000115479 13 1 -0.000008238 0.000016757 0.000080530 14 1 0.000052063 0.000013229 -0.000005084 15 1 0.000051945 -0.000013581 -0.000005071 16 1 -0.000008349 -0.000016676 0.000080503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233762 RMS 0.000105390 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 = 0.228358449 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.73186 # 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 1.234687 0.707160 -0.278490 2 6 0 1.229386 -0.715639 -0.278422 3 1 0 1.819451 1.213748 -1.046290 4 1 0 1.810073 -1.226627 -1.046390 5 6 0 0.375449 1.414123 0.518265 6 6 0 0.364982 -1.416118 0.518548 7 1 0 0.027549 1.036742 1.475182 8 1 0 0.253531 2.483279 0.408124 9 1 0 0.235441 -2.484431 0.408725 10 1 0 0.020259 -1.036126 1.475623 11 6 0 -1.501456 -0.678675 -0.256198 12 6 0 -1.496998 0.688449 -0.256269 13 1 0 -1.313728 -1.241532 -1.163032 14 1 0 -2.004734 -1.242987 0.519357 15 1 0 -1.995992 1.256226 0.519481 16 1 0 -1.305242 1.250050 -1.163012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 H 1.089999 2.158780 0.000000 4 H 2.158766 1.089992 2.440393 0.000000 5 C 1.368541 2.428951 2.138486 3.388193 0.000000 6 C 2.428985 1.368586 3.388273 2.138511 2.830261 7 H 2.154338 2.755064 3.098398 3.828650 1.085884 8 H 2.142126 3.414192 2.485787 4.278064 1.081706 9 H 3.414236 2.142130 4.278163 2.485739 3.902605 10 H 2.755140 2.154385 3.828717 3.098432 2.654509 11 C 3.067167 2.731182 3.903067 3.448316 2.915883 12 C 2.731839 3.066777 3.449479 3.902375 2.152339 13 H 3.327797 2.743452 3.982316 3.126014 3.568275 14 H 3.864386 3.372547 4.807410 4.123662 3.567283 15 H 3.372760 3.863672 4.124445 4.806521 2.376692 16 H 2.743783 3.327276 3.127083 3.981547 2.382926 6 7 8 9 10 6 C 0.000000 7 H 2.654342 0.000000 8 H 3.902552 1.811670 0.000000 9 H 1.081727 3.684997 4.967742 0.000000 10 H 1.085919 2.072881 3.685130 1.811674 0.000000 11 C 2.151196 2.877184 3.676854 2.592235 2.332937 12 C 2.914878 2.333125 2.593681 3.675693 2.876748 13 H 2.382490 3.734934 4.335787 2.532813 2.963818 14 H 2.376031 3.200146 4.358576 2.563553 2.248963 15 H 3.565897 2.248612 2.564841 4.357071 3.199118 16 H 3.567316 2.963427 2.533593 4.334790 3.734428 11 12 13 14 15 11 C 0.000000 12 C 1.367131 0.000000 13 H 1.083696 2.140241 0.000000 14 H 1.083154 2.142390 1.818770 0.000000 15 H 2.142449 1.083122 3.087900 2.499229 0.000000 16 H 2.140279 1.083674 2.491596 3.087862 1.818779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835658 3.8276363 2.4373687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9266207177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000881 -0.000003 -0.002920 Rot= 0.999999 0.000004 0.001451 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111883903459 A.U. after 17 cycles NFock= 16 Conv=0.77D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.72D-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=3.11D-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 -0.000115195 0.002523044 0.000591442 2 6 -0.000130151 -0.002521927 0.000596867 3 1 -0.000238184 -0.000164738 -0.000297621 4 1 -0.000227300 0.000164477 -0.000289607 5 6 0.010052323 0.003782472 0.003844383 6 6 0.010048467 -0.003867051 0.003854183 7 1 -0.000492946 -0.000060366 -0.000609494 8 1 0.000419865 0.000210059 0.000280236 9 1 0.000423767 -0.000216311 0.000281377 10 1 -0.000484821 0.000066629 -0.000616670 11 6 -0.010460391 0.002406933 -0.004171546 12 6 -0.010430533 -0.002316943 -0.004159485 13 1 0.000364537 -0.000024246 0.000286299 14 1 0.000455215 -0.000024552 0.000061715 15 1 0.000450383 0.000019954 0.000057841 16 1 0.000364964 0.000022564 0.000290080 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460391 RMS 0.003358719 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 = 0.000026841 at pt 17 Maximum DWI gradient std dev = 0.037350784 at pt 20 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 0.26109 # 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 1.234136 0.711781 -0.277139 2 6 0 1.228824 -0.720260 -0.277057 3 1 0 1.815565 1.211162 -1.052392 4 1 0 1.806372 -1.224030 -1.052362 5 6 0 0.392593 1.420134 0.524018 6 6 0 0.382137 -1.422279 0.524313 7 1 0 0.017433 1.034829 1.467020 8 1 0 0.262906 2.487999 0.413836 9 1 0 0.244862 -2.489246 0.414467 10 1 0 0.010192 -1.034098 1.467430 11 6 0 -1.518802 -0.673595 -0.263097 12 6 0 -1.514308 0.683520 -0.263145 13 1 0 -1.307042 -1.243618 -1.159884 14 1 0 -1.998188 -1.245097 0.521962 15 1 0 -1.989486 1.258297 0.522045 16 1 0 -1.298510 1.252123 -1.159844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432050 0.000000 3 H 1.090164 2.162359 0.000000 4 H 2.162357 1.090158 2.435209 0.000000 5 C 1.360814 2.433576 2.133914 3.387529 0.000000 6 C 2.433606 1.360846 3.387583 2.133929 2.842432 7 H 2.151004 2.754925 3.100291 3.827536 1.085567 8 H 2.139086 3.421002 2.488150 4.279157 1.081339 9 H 3.421046 2.139089 4.279229 2.488107 3.913705 10 H 2.754932 2.150998 3.827540 3.100272 2.656974 11 C 3.081904 2.748058 3.910665 3.461604 2.942224 12 C 2.748626 3.081487 3.462567 3.910054 2.190547 13 H 3.325719 2.735672 3.973433 3.115331 3.580482 14 H 3.862105 3.365634 4.801719 4.117477 3.580404 15 H 3.365876 3.861447 4.118190 4.800962 2.387571 16 H 2.735952 3.325210 3.116197 3.972804 2.392372 6 7 8 9 10 6 C 0.000000 7 H 2.656894 0.000000 8 H 3.913655 1.811396 0.000000 9 H 1.081356 3.684929 4.977279 0.000000 10 H 1.085586 2.068940 3.684982 1.811424 0.000000 11 C 2.189546 2.876115 3.691666 2.620342 2.337201 12 C 2.941255 2.337332 2.621629 3.690566 2.875621 13 H 2.392020 3.721045 4.343534 2.537435 2.946485 14 H 2.386911 3.186523 4.365804 2.567242 2.229802 15 H 3.579118 2.229494 2.568491 4.364397 3.185521 16 H 3.579578 2.946071 2.538085 4.342614 3.720493 11 12 13 14 15 11 C 0.000000 12 C 1.357122 0.000000 13 H 1.083510 2.135640 0.000000 14 H 1.082933 2.137778 1.818321 0.000000 15 H 2.137802 1.082906 3.090985 2.503409 0.000000 16 H 2.135667 1.083489 2.495755 3.090975 1.818306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607214 3.7813771 2.4149504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313276143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000356 0.000000 -0.000116 Rot= 1.000000 0.000001 -0.000046 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109552972043 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.39D-05 Max=6.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.60D-08 Max=9.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037247 0.003474756 0.000850210 2 6 -0.000048660 -0.003476494 0.000858564 3 1 -0.000280854 -0.000217729 -0.000432096 4 1 -0.000275120 0.000219507 -0.000429979 5 6 0.015316422 0.005816154 0.005779251 6 6 0.015312634 -0.005935280 0.005793443 7 1 -0.000631005 -0.000049105 -0.000718500 8 1 0.000833088 0.000398932 0.000505233 9 1 0.000830902 -0.000405211 0.000505550 10 1 -0.000631198 0.000053957 -0.000719122 11 6 -0.016014487 0.003449836 -0.006368745 12 6 -0.016001899 -0.003325846 -0.006353682 13 1 0.000378876 -0.000085485 0.000285365 14 1 0.000434145 -0.000089421 0.000079328 15 1 0.000433383 0.000087642 0.000079319 16 1 0.000381020 0.000083789 0.000285859 ------------------------------------------------------------------- Cartesian Forces: Max 0.016014487 RMS 0.005108563 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 = 0.000017158 at pt 45 Maximum DWI gradient std dev = 0.020985626 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.52220 # 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 1.234120 0.715566 -0.276176 2 6 0 1.228794 -0.724046 -0.276086 3 1 0 1.812507 1.208600 -1.058010 4 1 0 1.803369 -1.221445 -1.057959 5 6 0 0.409557 1.426546 0.530246 6 6 0 0.399094 -1.428821 0.530556 7 1 0 0.009602 1.034212 1.459767 8 1 0 0.275190 2.493575 0.420916 9 1 0 0.257109 -2.494909 0.421547 10 1 0 0.002358 -1.033421 1.460175 11 6 0 -1.536522 -0.669691 -0.270125 12 6 0 -1.532019 0.679751 -0.270157 13 1 0 -1.303030 -1.245412 -1.157628 14 1 0 -1.994355 -1.246916 0.523319 15 1 0 -1.985650 1.260097 0.523397 16 1 0 -1.294470 1.253899 -1.157582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439622 0.000000 3 H 1.090357 2.165005 0.000000 4 H 2.165004 1.090353 2.430062 0.000000 5 C 1.354886 2.438518 2.130335 3.387768 0.000000 6 C 2.438540 1.354909 3.387811 2.130346 2.855387 7 H 2.148134 2.755193 3.101625 3.826819 1.085311 8 H 2.137008 3.427574 2.490327 4.280629 1.080998 9 H 3.427611 2.137012 4.280693 2.490296 3.925923 10 H 2.755196 2.148129 3.826820 3.101611 2.661206 11 C 3.097648 2.765856 3.919787 3.475627 2.970190 12 C 2.766377 3.097219 3.476528 3.919183 2.228915 13 H 3.325585 2.731130 3.967199 3.108090 3.594611 14 H 3.861810 3.361715 4.798162 4.113855 3.595308 15 H 3.361956 3.861171 4.114547 4.797437 2.400993 16 H 2.731381 3.325080 3.108902 3.966593 2.404636 6 7 8 9 10 6 C 0.000000 7 H 2.661141 0.000000 8 H 3.925884 1.810936 0.000000 9 H 1.081012 3.686985 4.988517 0.000000 10 H 1.085325 2.067646 3.687031 1.810965 0.000000 11 C 2.227998 2.878596 3.710268 2.650838 2.344011 12 C 2.969245 2.344115 2.652082 3.709165 2.878075 13 H 2.404336 3.710856 4.354607 2.547366 2.932894 14 H 2.400363 3.177472 4.376367 2.576225 2.215884 15 H 3.594069 2.215592 2.577473 4.374976 3.176469 16 H 3.593738 2.932470 2.547996 4.353689 3.710289 11 12 13 14 15 11 C 0.000000 12 C 1.349450 0.000000 13 H 1.083344 2.132204 0.000000 14 H 1.082752 2.134339 1.817558 0.000000 15 H 2.134356 1.082732 3.093442 2.507027 0.000000 16 H 2.132222 1.083327 2.499325 3.093435 1.817541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353766 3.7317708 2.3907868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979927152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000377 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106591479473 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.28D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.66D-08 Max=5.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.79D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.32D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421938 0.003231022 0.000638570 2 6 0.000412227 -0.003235604 0.000646452 3 1 -0.000233117 -0.000233531 -0.000449859 4 1 -0.000228643 0.000235277 -0.000448278 5 6 0.017289276 0.006932055 0.006921817 6 6 0.017278798 -0.007064354 0.006938926 7 1 -0.000503598 0.000057488 -0.000663245 8 1 0.001226793 0.000534128 0.000697764 9 1 0.001223259 -0.000542844 0.000697749 10 1 -0.000504239 -0.000053722 -0.000663625 11 6 -0.018583929 0.002917314 -0.007363494 12 6 -0.018568613 -0.002776163 -0.007347645 13 1 0.000179022 -0.000094523 0.000199689 14 1 0.000204879 -0.000099608 -0.000002436 15 1 0.000204930 0.000098924 -0.000002631 16 1 0.000181017 0.000094142 0.000200245 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583929 RMS 0.005836300 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 = 0.000010769 at pt 45 Maximum DWI gradient std dev = 0.011181697 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.78333 # 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 1.234587 0.718560 -0.275566 2 6 0 1.229252 -0.727045 -0.275468 3 1 0 1.810366 1.206119 -1.063034 4 1 0 1.801273 -1.218948 -1.062969 5 6 0 0.426258 1.433221 0.536840 6 6 0 0.415785 -1.435623 0.537166 7 1 0 0.004477 1.035106 1.453853 8 1 0 0.290699 2.499966 0.429404 9 1 0 0.272575 -2.501410 0.430035 10 1 0 -0.002776 -1.034276 1.454260 11 6 0 -1.554517 -0.666885 -0.277237 12 6 0 -1.550002 0.677081 -0.277254 13 1 0 -1.302065 -1.246909 -1.156480 14 1 0 -1.993692 -1.248447 0.523281 15 1 0 -1.984981 1.261630 0.523357 16 1 0 -1.293481 1.255399 -1.156428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445615 0.000000 3 H 1.090569 2.166813 0.000000 4 H 2.166812 1.090566 2.425084 0.000000 5 C 1.350607 2.443644 2.127657 3.388813 0.000000 6 C 2.443660 1.350625 3.388849 2.127665 2.868863 7 H 2.145755 2.756049 3.102451 3.826700 1.085038 8 H 2.135724 3.433851 2.492148 4.282445 1.080678 9 H 3.433882 2.135728 4.282503 2.492125 3.939079 10 H 2.756048 2.145750 3.826699 3.102441 2.667259 11 C 3.114252 2.784420 3.930402 3.490484 2.999440 12 C 2.784898 3.113812 3.491332 3.929799 2.267179 13 H 3.327714 2.730203 3.964002 3.104873 3.610752 14 H 3.863814 3.361135 4.797098 4.113249 3.612158 15 H 3.361372 3.863191 4.113925 4.796396 2.417375 16 H 2.730429 3.327214 3.105642 3.963411 2.419975 6 7 8 9 10 6 C 0.000000 7 H 2.667207 0.000000 8 H 3.939051 1.810313 0.000000 9 H 1.080688 3.691480 5.001409 0.000000 10 H 1.085050 2.069395 3.691521 1.810342 0.000000 11 C 2.266340 2.885119 3.732708 2.684023 2.353924 12 C 2.998519 2.354000 2.685228 3.731601 2.884578 13 H 2.419723 3.705197 4.369325 2.563259 2.923924 14 H 2.416776 3.173839 4.390655 2.591250 2.208243 15 H 3.610961 2.207958 2.592493 4.389275 3.172838 16 H 3.609910 2.923489 2.563871 4.368410 3.704621 11 12 13 14 15 11 C 0.000000 12 C 1.343974 0.000000 13 H 1.083157 2.129847 0.000000 14 H 1.082551 2.131989 1.816576 0.000000 15 H 2.131999 1.082535 3.095318 2.510092 0.000000 16 H 2.129858 1.083144 2.502323 3.095313 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080315 3.6792821 2.3651463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2278695748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000402 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103409830077 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.24D-06 Max=9.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807964 0.002653450 0.000416998 2 6 0.000801849 -0.002660236 0.000424222 3 1 -0.000158063 -0.000227059 -0.000409362 4 1 -0.000154337 0.000228339 -0.000408298 5 6 0.017527039 0.007218358 0.007292648 6 6 0.017512321 -0.007351149 0.007310221 7 1 -0.000293152 0.000181275 -0.000528394 8 1 0.001539478 0.000609897 0.000828388 9 1 0.001535426 -0.000620819 0.000828373 10 1 -0.000294381 -0.000179167 -0.000528496 11 6 -0.019266727 0.002163726 -0.007603379 12 6 -0.019249580 -0.002019185 -0.007588767 13 1 -0.000077381 -0.000086582 0.000088207 14 1 -0.000077692 -0.000093065 -0.000105620 15 1 -0.000077261 0.000094259 -0.000105502 16 1 -0.000075503 0.000087956 0.000088762 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266727 RMS 0.005980104 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 = 0.000006175 at pt 34 Maximum DWI gradient std dev = 0.007662645 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 1.04449 # 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 1.235404 0.720918 -0.275175 2 6 0 1.230064 -0.729410 -0.275070 3 1 0 1.809057 1.203733 -1.067427 4 1 0 1.800002 -1.216551 -1.067351 5 6 0 0.442687 1.439935 0.543598 6 6 0 0.432198 -1.442461 0.543940 7 1 0 0.001865 1.037423 1.449335 8 1 0 0.309210 2.506944 0.439050 9 1 0 0.291041 -2.508518 0.439681 10 1 0 -0.005403 -1.036573 1.449744 11 6 0 -1.572629 -0.664869 -0.284362 12 6 0 -1.568099 0.675201 -0.284366 13 1 0 -1.303973 -1.248147 -1.156392 14 1 0 -1.996023 -1.249732 0.521957 15 1 0 -1.987304 1.262938 0.522034 16 1 0 -1.295366 1.256659 -1.156333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450338 0.000000 3 H 1.090803 2.167972 0.000000 4 H 2.167971 1.090800 2.420300 0.000000 5 C 1.347507 2.448722 2.125596 3.390336 0.000000 6 C 2.448734 1.347520 3.390366 2.125602 2.882415 7 H 2.143765 2.757489 3.102852 3.827193 1.084758 8 H 2.134910 3.439757 2.493466 4.284404 1.080396 9 H 3.439782 2.134915 4.284455 2.493450 3.952731 10 H 2.757485 2.143761 3.827190 3.102845 2.674879 11 C 3.131380 2.803452 3.942165 3.506005 3.029392 12 C 2.803891 3.130932 3.506810 3.941560 2.305125 13 H 3.331996 2.732610 3.963658 3.105413 3.628577 14 H 3.867945 3.363573 4.798360 4.115436 3.630714 15 H 3.363803 3.867335 4.116096 4.797676 2.436524 16 H 2.732811 3.331500 3.106146 3.963078 2.438069 6 7 8 9 10 6 C 0.000000 7 H 2.674837 0.000000 8 H 3.952712 1.809594 0.000000 9 H 1.080405 3.698206 5.015496 0.000000 10 H 1.084767 2.074009 3.698243 1.809621 0.000000 11 C 2.304358 2.895261 3.758330 2.719660 2.366746 12 C 3.028493 2.366794 2.720829 3.757221 2.894707 13 H 2.437863 3.703897 4.387312 2.584580 2.919416 14 H 2.435957 3.175321 4.408355 2.611891 2.206534 15 H 3.629552 2.206249 2.613124 4.406985 3.174323 16 H 3.627762 2.918969 2.585174 4.386401 3.703317 11 12 13 14 15 11 C 0.000000 12 C 1.340077 0.000000 13 H 1.082970 2.128252 0.000000 14 H 1.082348 2.130409 1.815431 0.000000 15 H 2.130415 1.082335 3.096708 2.512685 0.000000 16 H 2.128258 1.082961 2.504821 3.096704 1.815416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798854 3.6250071 2.3386292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9310763510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100229958339 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=7.87D-06 Max=8.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.84D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063054 0.002055991 0.000270559 2 6 0.001060247 -0.002064184 0.000277097 3 1 -0.000084993 -0.000211107 -0.000346921 4 1 -0.000081820 0.000211885 -0.000346132 5 6 0.016878663 0.006978741 0.007164509 6 6 0.016861812 -0.007105606 0.007181019 7 1 -0.000087137 0.000288642 -0.000378209 8 1 0.001752059 0.000632613 0.000896244 9 1 0.001748023 -0.000645104 0.000896338 10 1 -0.000088838 -0.000288097 -0.000378091 11 6 -0.018879999 0.001520043 -0.007413508 12 6 -0.018862885 -0.001379594 -0.007400798 13 1 -0.000309151 -0.000072845 -0.000014487 14 1 -0.000331133 -0.000080608 -0.000197002 15 1 -0.000330486 0.000083451 -0.000196697 16 1 -0.000307418 0.000075780 -0.000013922 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879999 RMS 0.005806375 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= -0.0001581355 Current lowest Hessian eigenvalue = 0.0000211460 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003512 at pt 34 Maximum DWI gradient std dev = 0.005495841 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.30567 # 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 1.236477 0.722775 -0.274902 2 6 0 1.231135 -0.731275 -0.274792 3 1 0 1.808467 1.201436 -1.071212 4 1 0 1.799447 -1.214248 -1.071129 5 6 0 0.458853 1.446534 0.550383 6 6 0 0.448348 -1.449181 0.550740 7 1 0 0.001443 1.040997 1.446144 8 1 0 0.330362 2.514277 0.449567 9 1 0 0.312146 -2.516001 0.450200 10 1 0 -0.005846 -1.040144 1.446556 11 6 0 -1.590765 -0.663403 -0.291457 12 6 0 -1.586220 0.673869 -0.291450 13 1 0 -1.308413 -1.249167 -1.157253 14 1 0 -2.001027 -1.250814 0.519520 15 1 0 -1.992298 1.264060 0.519600 16 1 0 -1.299785 1.257719 -1.157188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454060 0.000000 3 H 1.091054 2.168634 0.000000 4 H 2.168633 1.091052 2.415701 0.000000 5 C 1.345222 2.453606 2.123935 3.392086 0.000000 6 C 2.453615 1.345231 3.392113 2.123940 2.895734 7 H 2.142096 2.759476 3.102928 3.828264 1.084469 8 H 2.134334 3.445243 2.494216 4.286330 1.080162 9 H 3.445262 2.134338 4.286375 2.494206 3.966515 10 H 2.759469 2.142093 3.828260 3.102923 2.683774 11 C 3.148819 2.822765 3.954797 3.522052 3.059650 12 C 2.823170 3.148364 3.522820 3.954191 2.342652 13 H 3.338197 2.737928 3.965829 3.109248 3.647746 14 H 3.873964 3.368638 4.801688 4.120085 3.650705 15 H 3.368860 3.873363 4.120731 4.801016 2.458127 16 H 2.738105 3.337705 3.109950 3.965257 2.458507 6 7 8 9 10 6 C 0.000000 7 H 2.683739 0.000000 8 H 3.966505 1.808842 0.000000 9 H 1.080169 3.706842 5.030311 0.000000 10 H 1.084477 2.081154 3.706877 1.808867 0.000000 11 C 2.341949 2.908498 3.786488 2.757399 2.382140 12 C 3.058773 2.382161 2.758532 3.785381 2.907935 13 H 2.458344 3.706514 4.408057 2.610553 2.918937 14 H 2.457592 3.181339 4.429016 2.637475 2.210096 15 H 3.649575 2.209807 2.638692 4.427657 3.180346 16 H 3.646957 2.918476 2.611126 4.407151 3.705933 11 12 13 14 15 11 C 0.000000 12 C 1.337279 0.000000 13 H 1.082795 2.127171 0.000000 14 H 1.082151 2.129352 1.814190 0.000000 15 H 2.129356 1.082140 3.097716 2.514890 0.000000 16 H 2.127174 1.082788 2.506900 3.097714 1.814176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2518051 3.5697694 2.3116729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6161698064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000435 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971695679175E-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=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208294 0.001547671 0.000200140 2 6 0.001207938 -0.001556616 0.000206033 3 1 -0.000025386 -0.000192000 -0.000282410 4 1 -0.000022647 0.000192343 -0.000281776 5 6 0.015803700 0.006446932 0.006749584 6 6 0.015786219 -0.006564832 0.006764272 7 1 0.000078587 0.000365937 -0.000243012 8 1 0.001865335 0.000614386 0.000910121 9 1 0.001861623 -0.000627756 0.000910337 10 1 0.000076539 -0.000366627 -0.000242734 11 6 -0.017920323 0.001053075 -0.006992877 12 6 -0.017904776 -0.000920674 -0.006982260 13 1 -0.000484072 -0.000058605 -0.000095021 14 1 -0.000524633 -0.000067385 -0.000263169 15 1 -0.000523894 0.000071469 -0.000262771 16 1 -0.000482504 0.000062683 -0.000094456 ------------------------------------------------------------------- Cartesian Forces: Max 0.017920323 RMS 0.005468238 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 = 0.000001979 at pt 34 Maximum DWI gradient std dev = 0.004121011 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.56688 # 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 1.237752 0.724240 -0.274679 2 6 0 1.232409 -0.732750 -0.274562 3 1 0 1.808475 1.199218 -1.074456 4 1 0 1.799486 -1.212028 -1.074366 5 6 0 0.474782 1.452922 0.557111 6 6 0 0.464259 -1.455688 0.557483 7 1 0 0.002848 1.045622 1.444138 8 1 0 0.353710 2.521749 0.460671 9 1 0 0.335450 -2.523639 0.461306 10 1 0 -0.004467 -1.044781 1.444554 11 6 0 -1.608881 -0.662312 -0.298495 12 6 0 -1.604323 0.672911 -0.298478 13 1 0 -1.314979 -1.250006 -1.158925 14 1 0 -2.008328 -1.251730 0.516168 15 1 0 -1.999589 1.265031 0.516254 16 1 0 -1.306332 1.258612 -1.158853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457000 0.000000 3 H 1.091317 2.168913 0.000000 4 H 2.168912 1.091315 2.411263 0.000000 5 C 1.343493 2.458219 2.122526 3.393894 0.000000 6 C 2.458225 1.343501 3.393917 2.122530 2.908629 7 H 2.140702 2.761948 3.102773 3.829850 1.084173 8 H 2.133848 3.450282 2.494403 4.288088 1.079977 9 H 3.450296 2.133852 4.288128 2.494397 3.980155 10 H 2.761939 2.140698 3.829844 3.102769 2.693651 11 C 3.166451 2.842264 3.968090 3.538521 3.089973 12 C 2.842638 3.165992 3.539256 3.967482 2.379732 13 H 3.346038 2.745694 3.970113 3.115844 3.667948 14 H 3.881614 3.375940 4.806789 4.126842 3.671873 15 H 3.376153 3.881022 4.127474 4.806128 2.481831 16 H 2.745848 3.345549 3.116516 3.969547 2.480858 6 7 8 9 10 6 C 0.000000 7 H 2.693624 0.000000 8 H 3.980151 1.808110 0.000000 9 H 1.079982 3.717016 5.045422 0.000000 10 H 1.084179 2.090416 3.717050 1.808132 0.000000 11 C 2.379087 2.924291 3.816588 2.796831 2.399718 12 C 3.089115 2.399712 2.797928 3.815485 2.923724 13 H 2.480735 3.712480 4.430998 2.640304 2.921927 14 H 2.481328 3.191204 4.452128 2.667219 2.218149 15 H 3.670771 2.217851 2.668416 4.450781 3.190217 16 H 3.667182 2.921451 2.640854 4.430100 3.711900 11 12 13 14 15 11 C 0.000000 12 C 1.335231 0.000000 13 H 1.082636 2.126428 0.000000 14 H 1.081965 2.128641 1.812918 0.000000 15 H 2.128643 1.081956 3.098439 2.516776 0.000000 16 H 2.126429 1.082631 2.508632 3.098437 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243692 3.5141433 2.2845730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2898103375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942908368686E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-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=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-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 0.001283378 0.001145961 0.000180958 2 6 0.001284626 -0.001155249 0.000186241 3 1 0.000018394 -0.000172573 -0.000225050 4 1 0.000020776 0.000172579 -0.000224508 5 6 0.014543649 0.005781896 0.006194479 6 6 0.014526518 -0.005889613 0.006207093 7 1 0.000197694 0.000411565 -0.000133807 8 1 0.001891625 0.000568088 0.000882947 9 1 0.001888395 -0.000581715 0.000883259 10 1 0.000195426 -0.000413124 -0.000133427 11 6 -0.016679441 0.000732074 -0.006459694 12 6 -0.016666248 -0.000609578 -0.006451078 13 1 -0.000598197 -0.000045750 -0.000151156 14 1 -0.000655255 -0.000055082 -0.000303035 15 1 -0.000654522 0.000059981 -0.000302615 16 1 -0.000596816 0.000050538 -0.000150609 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679441 RMS 0.005053007 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 = 0.000001077 at pt 34 Maximum DWI gradient std dev = 0.003253763 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.82811 # 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 1.239205 0.725400 -0.274456 2 6 0 1.233864 -0.733919 -0.274334 3 1 0 1.808968 1.197066 -1.077243 4 1 0 1.800009 -1.209878 -1.077146 5 6 0 0.490504 1.459045 0.563739 6 6 0 0.479962 -1.461927 0.564124 7 1 0 0.005752 1.051087 1.443152 8 1 0 0.378791 2.529176 0.472108 9 1 0 0.360490 -2.531245 0.472749 10 1 0 -0.001593 -1.050269 1.443575 11 6 0 -1.626971 -0.661479 -0.305465 12 6 0 -1.622400 0.672211 -0.305439 13 1 0 -1.323282 -1.250695 -1.161266 14 1 0 -2.017573 -1.252506 0.512088 15 1 0 -2.008825 1.265875 0.512179 16 1 0 -1.314617 1.259367 -1.161187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459329 0.000000 3 H 1.091589 2.168897 0.000000 4 H 2.168896 1.091587 2.406961 0.000000 5 C 1.342148 2.462529 2.121275 3.395653 0.000000 6 C 2.462532 1.342154 3.395673 2.121278 2.920992 7 H 2.139546 2.764827 3.102465 3.831870 1.083873 8 H 2.133373 3.454869 2.494075 4.289589 1.079840 9 H 3.454879 2.133377 4.289624 2.494073 3.993445 10 H 2.764816 2.139543 3.831863 3.102463 2.704243 11 C 3.184236 2.861922 3.981898 3.555338 3.120231 12 C 2.862267 3.183774 3.556043 3.981290 2.416390 13 H 3.355252 2.755485 3.976127 3.124690 3.688923 14 H 3.890677 3.385149 4.813397 4.135386 3.693999 15 H 3.385352 3.890092 4.136006 4.812746 2.507313 16 H 2.755616 3.354766 3.125334 3.975566 2.504736 6 7 8 9 10 6 C 0.000000 7 H 2.704220 0.000000 8 H 3.993445 1.807437 0.000000 9 H 1.079844 3.728355 5.060454 0.000000 10 H 1.083878 2.101369 3.728386 1.807456 0.000000 11 C 2.415796 2.942165 3.848114 2.837542 2.419122 12 C 3.119393 2.419090 2.838603 3.847019 2.941598 13 H 2.504651 3.721226 4.455601 2.672994 2.927836 14 H 2.506840 3.204257 4.477195 2.700353 2.229964 15 H 3.692921 2.229656 2.701526 4.475861 3.203279 16 H 3.688178 2.927343 2.673518 4.454713 3.720650 11 12 13 14 15 11 C 0.000000 12 C 1.333698 0.000000 13 H 1.082496 2.125906 0.000000 14 H 1.081793 2.128156 1.811672 0.000000 15 H 2.128156 1.081786 3.098953 2.518396 0.000000 16 H 2.125906 1.082492 2.510077 3.098952 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979304 3.4584910 2.2575096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9567506327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916250473292E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.71D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319817 0.000839651 0.000190426 2 6 0.001321983 -0.000849073 0.000195126 3 1 0.000047852 -0.000153892 -0.000177849 4 1 0.000049931 0.000153656 -0.000177365 5 6 0.013226976 0.005078982 0.005587921 6 6 0.013210826 -0.005176298 0.005598495 7 1 0.000276520 0.000429338 -0.000051113 8 1 0.001847815 0.000505038 0.000827581 9 1 0.001845133 -0.000518369 0.000827958 10 1 0.000274144 -0.000431459 -0.000050691 11 6 -0.015324736 0.000513984 -0.005882548 12 6 -0.015314102 -0.000402041 -0.005875710 13 1 -0.000660076 -0.000034808 -0.000185669 14 1 -0.000731922 -0.000044064 -0.000320900 15 1 -0.000731263 0.000049418 -0.000320503 16 1 -0.000658898 0.000039937 -0.000185159 ------------------------------------------------------------------- Cartesian Forces: Max 0.015324736 RMS 0.004610061 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002727835 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.08936 # 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 1.240837 0.726318 -0.274205 2 6 0 1.235499 -0.734849 -0.274078 3 1 0 1.809847 1.194972 -1.079661 4 1 0 1.800917 -1.207788 -1.079557 5 6 0 0.506048 1.464875 0.570248 6 6 0 0.495487 -1.467871 0.570645 7 1 0 0.009904 1.057190 1.443039 8 1 0 0.405152 2.536404 0.483666 9 1 0 0.386813 -2.538663 0.484313 10 1 0 0.002524 -1.056403 1.443468 11 6 0 -1.645050 -0.660827 -0.312364 12 6 0 -1.640468 0.671690 -0.312330 13 1 0 -1.332988 -1.251260 -1.164149 14 1 0 -2.028469 -1.253159 0.507436 15 1 0 -2.019712 1.266607 0.507532 16 1 0 -1.324307 1.260007 -1.164064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461177 0.000000 3 H 1.091865 2.168652 0.000000 4 H 2.168651 1.091863 2.402777 0.000000 5 C 1.341075 2.466530 2.120127 3.397303 0.000000 6 C 2.466532 1.341079 3.397320 2.120131 2.932764 7 H 2.138598 2.768028 3.102063 3.834233 1.083573 8 H 2.132874 3.459010 2.493312 4.290782 1.079746 9 H 3.459018 2.132878 4.290812 2.493312 4.006234 10 H 2.768016 2.138594 3.834225 3.102062 2.715306 11 C 3.202183 2.881755 3.996129 3.572456 3.150371 12 C 2.882075 3.201719 3.573136 3.995523 2.452676 13 H 3.365619 2.766954 3.983541 3.135347 3.710468 14 H 3.900981 3.396012 4.821296 4.145455 3.716911 15 H 3.396205 3.900403 4.146063 4.820652 2.534306 16 H 2.767063 3.365135 3.135965 3.982986 2.529824 6 7 8 9 10 6 C 0.000000 7 H 2.715289 0.000000 8 H 4.006238 1.806846 0.000000 9 H 1.079749 3.740504 5.075100 0.000000 10 H 1.083577 2.113605 3.740533 1.806862 0.000000 11 C 2.452126 2.961738 3.880629 2.879137 2.440067 12 C 3.149551 2.440012 2.880162 3.879546 2.961175 13 H 2.529773 3.732255 4.481387 2.707868 2.936193 14 H 2.533861 3.219942 4.503761 2.736173 2.244950 15 H 3.715855 2.244631 2.737320 4.502442 3.218973 16 H 3.709741 2.935684 2.708364 4.480510 3.731683 11 12 13 14 15 11 C 0.000000 12 C 1.332525 0.000000 13 H 1.082373 2.125529 0.000000 14 H 1.081637 2.127817 1.810495 0.000000 15 H 2.127817 1.081632 3.099316 2.519781 0.000000 16 H 2.125528 1.082370 2.511281 3.099316 1.810488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726927 3.4030209 2.2305827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6202235056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891854595079E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-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=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001337674 0.000610933 0.000213202 2 6 0.001340284 -0.000620394 0.000217334 3 1 0.000065763 -0.000136238 -0.000140729 4 1 0.000067579 0.000135847 -0.000140288 5 6 0.011922286 0.004390307 0.004979407 6 6 0.011907495 -0.004477492 0.004988139 7 1 0.000324870 0.000424785 0.000009049 8 1 0.001751325 0.000434184 0.000754881 9 1 0.001749194 -0.000446835 0.000755288 10 1 0.000322485 -0.000427237 0.000009470 11 6 -0.013950818 0.000364840 -0.005300610 12 6 -0.013942602 -0.000263434 -0.005295277 13 1 -0.000681788 -0.000025808 -0.000202974 14 1 -0.000766735 -0.000034376 -0.000322362 15 1 -0.000766191 0.000039911 -0.000322012 16 1 -0.000680819 0.000031007 -0.000202517 ------------------------------------------------------------------- Cartesian Forces: Max 0.013950818 RMS 0.004166923 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002442410 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.35061 # 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 1.242666 0.727046 -0.273903 2 6 0 1.237332 -0.735591 -0.273770 3 1 0 1.811031 1.192931 -1.081794 4 1 0 1.802128 -1.205755 -1.081683 5 6 0 0.521441 1.470393 0.576629 6 6 0 0.510861 -1.473501 0.577037 7 1 0 0.015131 1.063739 1.443678 8 1 0 0.432361 2.543313 0.495170 9 1 0 0.413988 -2.545767 0.495823 10 1 0 0.007714 -1.062991 1.444114 11 6 0 -1.663146 -0.660304 -0.319194 12 6 0 -1.658555 0.671299 -0.319153 13 1 0 -1.343831 -1.251720 -1.167467 14 1 0 -2.040789 -1.253701 0.502331 15 1 0 -2.032025 1.267238 0.502433 16 1 0 -1.335135 1.260549 -1.167376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462647 0.000000 3 H 1.092142 2.168232 0.000000 4 H 2.168231 1.092141 2.398702 0.000000 5 C 1.340200 2.470231 2.119055 3.398812 0.000000 6 C 2.470232 1.340203 3.398827 2.119058 2.943913 7 H 2.137824 2.771460 3.101605 3.836849 1.083278 8 H 2.132344 3.462724 2.492204 4.291647 1.079689 9 H 3.462729 2.132348 4.291674 2.492206 4.018410 10 H 2.771448 2.137820 3.836840 3.101604 2.726624 11 C 3.220332 2.901810 4.010729 3.589851 3.180376 12 C 2.902110 3.219869 3.590508 4.010125 2.488647 13 H 3.376972 2.779835 3.992093 3.147463 3.732427 14 H 3.912414 3.408350 4.830319 4.156851 3.740486 15 H 3.408534 3.911842 4.157448 4.829683 2.562609 16 H 2.779924 3.376491 3.148056 3.991543 2.555868 6 7 8 9 10 6 C 0.000000 7 H 2.726611 0.000000 8 H 4.018416 1.806347 0.000000 9 H 1.079692 3.753139 5.089114 0.000000 10 H 1.083281 2.126743 3.753166 1.806360 0.000000 11 C 2.488137 2.982726 3.913758 2.921251 2.462353 12 C 3.179574 2.462278 2.922241 3.912689 2.982168 13 H 2.555848 3.745158 4.507937 2.744270 2.946633 14 H 2.562189 3.237819 4.531428 2.774059 2.262673 15 H 3.739450 2.262344 2.775179 4.530125 3.236861 16 H 3.731717 2.946108 2.744737 4.507073 3.744591 11 12 13 14 15 11 C 0.000000 12 C 1.331611 0.000000 13 H 1.082267 2.125250 0.000000 14 H 1.081498 2.127572 1.809414 0.000000 15 H 2.127572 1.081493 3.099569 2.520955 0.000000 16 H 2.125249 1.082265 2.512284 3.099569 1.809409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487731 3.3478380 2.2038411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2823597726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869742922939E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-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 0.001348218 0.000442550 0.000239837 2 6 0.001350929 -0.000452046 0.000243451 3 1 0.000074958 -0.000119598 -0.000112324 4 1 0.000076540 0.000119116 -0.000111917 5 6 0.010665860 0.003741544 0.004394998 6 6 0.010652690 -0.003819102 0.004402106 7 1 0.000351806 0.000403495 0.000051724 8 1 0.001618057 0.000362179 0.000673200 9 1 0.001616444 -0.000373873 0.000673610 10 1 0.000349494 -0.000406117 0.000052128 11 6 -0.012610389 0.000261482 -0.004735822 12 6 -0.012604283 -0.000170221 -0.004731725 13 1 -0.000674795 -0.000018608 -0.000207413 14 1 -0.000770958 -0.000026033 -0.000312566 15 1 -0.000770541 0.000031547 -0.000312276 16 1 -0.000674030 0.000023683 -0.000207012 ------------------------------------------------------------------- Cartesian Forces: Max 0.012610389 RMS 0.003738645 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326571 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61187 # 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 1.244723 0.727625 -0.273536 2 6 0 1.239392 -0.736183 -0.273398 3 1 0 1.812453 1.190946 -1.083715 4 1 0 1.803576 -1.203779 -1.083597 5 6 0 0.536703 1.475586 0.582883 6 6 0 0.526104 -1.478805 0.583300 7 1 0 0.021335 1.070558 1.444985 8 1 0 0.460011 2.549807 0.506474 9 1 0 0.441608 -2.552460 0.507135 10 1 0 0.013878 -1.069856 1.445427 11 6 0 -1.681294 -0.659876 -0.325957 12 6 0 -1.676695 0.671002 -0.325912 13 1 0 -1.355604 -1.252093 -1.171127 14 1 0 -2.054366 -1.254142 0.496865 15 1 0 -2.045596 1.267776 0.496971 16 1 0 -1.346895 1.261011 -1.171030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463818 0.000000 3 H 1.092417 2.167681 0.000000 4 H 2.167680 1.092416 2.394741 0.000000 5 C 1.339475 2.473644 2.118044 3.400165 0.000000 6 C 2.473644 1.339477 3.400177 2.118047 2.954411 7 H 2.137193 2.775035 3.101116 3.839625 1.082992 8 H 2.131792 3.466031 2.490844 4.292191 1.079662 9 H 3.466034 2.131795 4.292214 2.490848 4.029880 10 H 2.775022 2.137190 3.839617 3.101115 2.737993 11 C 3.238747 2.922155 4.025668 3.607515 3.210249 12 C 2.922436 3.238286 3.608152 4.025069 2.524360 13 H 3.389196 2.793937 4.001582 3.160761 3.754678 14 H 3.924908 3.422051 4.840349 4.169426 3.764632 15 H 3.422228 3.924343 4.170014 4.839722 2.592071 16 H 2.794008 3.388718 3.161331 4.001038 2.582672 6 7 8 9 10 6 C 0.000000 7 H 2.737982 0.000000 8 H 4.029887 1.805939 0.000000 9 H 1.079664 3.765960 5.102300 0.000000 10 H 1.082994 2.140428 3.765983 1.805951 0.000000 11 C 2.523886 3.004926 3.947176 2.963550 2.485859 12 C 3.209464 2.485765 2.964505 3.946122 3.004375 13 H 2.582680 3.759616 4.534892 2.781634 2.958893 14 H 2.591674 3.257560 4.559848 2.813472 2.282842 15 H 3.763616 2.282505 2.814562 4.558562 3.256613 16 H 3.753984 2.958354 2.782072 4.534042 3.759055 11 12 13 14 15 11 C 0.000000 12 C 1.330886 0.000000 13 H 1.082177 2.125037 0.000000 14 H 1.081375 2.127387 1.808444 0.000000 15 H 2.127386 1.081371 3.099739 2.521933 0.000000 16 H 2.125036 1.082175 2.513119 3.099739 1.808440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262442 3.2929823 2.1773042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9445437423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849867684061E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.61D-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=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.61D-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 0.001356669 0.000319862 0.000264774 2 6 0.001359302 -0.000329367 0.000267883 3 1 0.000077992 -0.000103856 -0.000090959 4 1 0.000079367 0.000103336 -0.000090590 5 6 0.009476522 0.003143592 0.003847592 6 6 0.009465079 -0.003212204 0.003853379 7 1 0.000364166 0.000370358 0.000081488 8 1 0.001461668 0.000293639 0.000588610 9 1 0.001460511 -0.000304182 0.000589013 10 1 0.000362011 -0.000373055 0.000081826 11 6 -0.011332215 0.000188823 -0.004200085 12 6 -0.011327860 -0.000107132 -0.004196975 13 1 -0.000648391 -0.000013001 -0.000202691 14 1 -0.000753651 -0.000019030 -0.000295571 15 1 -0.000753360 0.000024386 -0.000295340 16 1 -0.000647812 0.000017832 -0.000202353 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332215 RMS 0.003333251 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 = 0.002320085 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87313 # 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 1.247049 0.728083 -0.273092 2 6 0 1.241722 -0.736658 -0.272950 3 1 0 1.814062 1.189025 -1.085491 4 1 0 1.805211 -1.201869 -1.085366 5 6 0 0.551845 1.480438 0.589009 6 6 0 0.541229 -1.483766 0.589435 7 1 0 0.028471 1.077477 1.446904 8 1 0 0.487721 2.555812 0.517458 9 1 0 0.469293 -2.558664 0.518126 10 1 0 0.020974 -1.076828 1.447352 11 6 0 -1.699529 -0.659520 -0.332658 12 6 0 -1.694925 0.670777 -0.332608 13 1 0 -1.368151 -1.252393 -1.175053 14 1 0 -2.069081 -1.254489 0.491103 15 1 0 -2.060306 1.268228 0.491214 16 1 0 -1.359432 1.261405 -1.174950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464751 0.000000 3 H 1.092686 2.167037 0.000000 4 H 2.167037 1.092685 2.390910 0.000000 5 C 1.338866 2.476775 2.117089 3.401357 0.000000 6 C 2.476775 1.338869 3.401367 2.117091 2.964223 7 H 2.136678 2.778662 3.100613 3.842475 1.082719 8 H 2.131230 3.468951 2.489324 4.292434 1.079658 9 H 3.468953 2.131233 4.292454 2.489328 4.040567 10 H 2.778649 2.136675 3.842466 3.100613 2.749215 11 C 3.257500 2.942868 4.040940 3.625453 3.239996 12 C 2.943133 3.257043 3.626073 4.040346 2.559864 13 H 3.402218 2.809130 4.011861 3.175031 3.777124 14 H 3.938439 3.437055 4.851310 4.183081 3.789283 15 H 3.437225 3.937881 4.183659 4.850691 2.622581 16 H 2.809185 3.401744 3.175580 4.011323 2.610078 6 7 8 9 10 6 C 0.000000 7 H 2.749207 0.000000 8 H 4.040574 1.805618 0.000000 9 H 1.079659 3.778687 5.114509 0.000000 10 H 1.082721 2.154318 3.778707 1.805627 0.000000 11 C 2.559420 3.028198 3.980592 3.005723 2.510521 12 C 3.239228 2.510411 3.006644 3.979557 3.027654 13 H 2.610111 3.775382 4.561938 2.819467 2.972793 14 H 2.622204 3.278925 4.588717 2.853935 2.305278 15 H 3.788285 2.304934 2.854996 4.587450 3.277989 16 H 3.776444 2.972242 2.819877 4.561104 3.774827 11 12 13 14 15 11 C 0.000000 12 C 1.330304 0.000000 13 H 1.082099 2.124871 0.000000 14 H 1.081268 2.127238 1.807590 0.000000 15 H 2.127236 1.081265 3.099847 2.522732 0.000000 16 H 2.124870 1.082099 2.513814 3.099848 1.807588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051613 3.2384558 2.1509760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6076861700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832135873436E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=3.62D-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=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001364562 0.000231031 0.000284661 2 6 0.001367004 -0.000240577 0.000287325 3 1 0.000076898 -0.000088932 -0.000074963 4 1 0.000078083 0.000088407 -0.000074628 5 6 0.008363641 0.002599965 0.003343117 6 6 0.008354004 -0.002660287 0.003347787 7 1 0.000366517 0.000329458 0.000101756 8 1 0.001293479 0.000231495 0.000505456 9 1 0.001292710 -0.000240808 0.000505836 10 1 0.000364567 -0.000332155 0.000102038 11 6 -0.010131288 0.000137096 -0.003699517 12 6 -0.010128329 -0.000064307 -0.003697186 13 1 -0.000609583 -0.000008745 -0.000191735 14 1 -0.000721640 -0.000013333 -0.000274336 15 1 -0.000721458 0.000018437 -0.000274156 16 1 -0.000609167 0.000013255 -0.000191456 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131288 RMS 0.002954843 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 = 0.002371766 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13439 # 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 1.249692 0.728446 -0.272565 2 6 0 1.244370 -0.737040 -0.272418 3 1 0 1.815822 1.187183 -1.087176 4 1 0 1.806996 -1.200040 -1.087043 5 6 0 0.566872 1.484925 0.595008 6 6 0 0.556239 -1.488362 0.595442 7 1 0 0.036532 1.084327 1.449402 8 1 0 0.515130 2.561273 0.528019 9 1 0 0.496682 -2.564322 0.528696 10 1 0 0.028994 -1.083737 1.449856 11 6 0 -1.717888 -0.659218 -0.339298 12 6 0 -1.713280 0.670606 -0.339244 13 1 0 -1.381353 -1.252634 -1.179177 14 1 0 -2.084848 -1.254750 0.485095 15 1 0 -2.076071 1.268600 0.485210 16 1 0 -1.372626 1.261744 -1.179069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465496 0.000000 3 H 1.092947 2.166338 0.000000 4 H 2.166338 1.092946 2.387239 0.000000 5 C 1.338352 2.479629 2.116192 3.402387 0.000000 6 C 2.479627 1.338354 3.402395 2.116195 2.973306 7 H 2.136254 2.782250 3.100110 3.845313 1.082464 8 H 2.130674 3.471506 2.487725 4.292414 1.079671 9 H 3.471508 2.130676 4.292431 2.487730 4.050398 10 H 2.782238 2.136251 3.845304 3.100109 2.760091 11 C 3.276675 2.964036 4.056554 3.643682 3.269619 12 C 2.964287 3.276222 3.644286 4.055967 2.595195 13 H 3.415995 2.825327 4.022823 3.190113 3.799677 14 H 3.953009 3.453339 4.863158 4.197745 3.814384 15 H 3.453504 3.952458 4.198316 4.862548 2.654054 16 H 2.825368 3.415526 3.190643 4.022293 2.637956 6 7 8 9 10 6 C 0.000000 7 H 2.760086 0.000000 8 H 4.050404 1.805372 0.000000 9 H 1.079672 3.791052 5.125628 0.000000 10 H 1.082466 2.168078 3.791070 1.805380 0.000000 11 C 2.594778 3.052440 4.013748 3.047484 2.536314 12 C 3.268868 2.536191 3.048373 4.012731 3.051904 13 H 2.638012 3.792258 4.588797 2.857336 2.988214 14 H 2.653695 3.301731 4.617766 2.895026 2.329880 15 H 3.813404 2.329532 2.896059 4.616518 3.300808 16 H 3.799012 2.987652 2.857718 4.587979 3.791711 11 12 13 14 15 11 C 0.000000 12 C 1.329832 0.000000 13 H 1.082034 2.124740 0.000000 14 H 1.081176 2.127110 1.806852 0.000000 15 H 2.127108 1.081174 3.099910 2.523366 0.000000 16 H 2.124739 1.082033 2.514393 3.099911 1.806850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855786 3.1842432 2.1248554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2724301360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816425062346E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-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 0.001370990 0.000166865 0.000297511 2 6 0.001373195 -0.000176454 0.000299778 3 1 0.000073337 -0.000074793 -0.000062846 4 1 0.000074349 0.000074285 -0.000062544 5 6 0.007331660 0.002110907 0.002883789 6 6 0.007323830 -0.002163620 0.002887544 7 1 0.000361597 0.000284137 0.000114851 8 1 0.001122678 0.000177415 0.000426819 9 1 0.001122222 -0.000185478 0.000427167 10 1 0.000359893 -0.000286786 0.000115077 11 6 -0.009014610 0.000099916 -0.003236916 12 6 -0.009012732 -0.000035333 -0.003235188 13 1 -0.000563468 -0.000005588 -0.000176780 14 1 -0.000679921 -0.000008850 -0.000250922 15 1 -0.000679829 0.000013642 -0.000250785 16 1 -0.000563190 0.000009736 -0.000176555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009014610 RMS 0.002605328 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 = 0.002440205 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.39565 # 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 1.252709 0.728733 -0.271952 2 6 0 1.247392 -0.737347 -0.271800 3 1 0 1.817712 1.185443 -1.088812 4 1 0 1.808910 -1.198312 -1.088672 5 6 0 0.581778 1.489019 0.600879 6 6 0 0.571130 -1.492563 0.601320 7 1 0 0.045526 1.090942 1.452457 8 1 0 0.541908 2.566149 0.538080 9 1 0 0.523445 -2.569390 0.538765 10 1 0 0.037948 -1.090418 1.452916 11 6 0 -1.736406 -0.658959 -0.345875 12 6 0 -1.731795 0.670480 -0.345817 13 1 0 -1.395116 -1.252827 -1.183442 14 1 0 -2.101604 -1.254935 0.478879 15 1 0 -2.092826 1.268903 0.478997 16 1 0 -1.386383 1.262037 -1.183329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466089 0.000000 3 H 1.093194 2.165616 0.000000 4 H 2.165616 1.093193 2.383771 0.000000 5 C 1.337915 2.482200 2.115359 3.403261 0.000000 6 C 2.482198 1.337916 3.403267 2.115362 2.981601 7 H 2.135901 2.785711 3.099617 3.848058 1.082228 8 H 2.130138 3.473715 2.486122 4.292177 1.079695 9 H 3.473716 2.130140 4.292191 2.486127 4.059303 10 H 2.785700 2.135898 3.848050 3.099616 2.770418 11 C 3.296356 2.985747 4.072534 3.662228 3.299110 12 C 2.985986 3.295908 3.662817 4.071954 2.630373 13 H 3.430506 2.842474 4.034400 3.205891 3.822254 14 H 3.968639 3.470906 4.875873 4.213377 3.839884 15 H 3.471068 3.968096 4.213941 4.875272 2.686413 16 H 2.842504 3.430042 3.206404 4.033878 2.666191 6 7 8 9 10 6 C 0.000000 7 H 2.770414 0.000000 8 H 4.059310 1.805191 0.000000 9 H 1.079696 3.802798 5.135572 0.000000 10 H 1.082230 2.181373 3.802812 1.805198 0.000000 11 C 2.629981 3.077569 4.046407 3.088569 2.563228 12 C 3.298377 2.563094 3.089427 4.045411 3.077043 13 H 2.666266 3.810074 4.615222 2.894859 3.005068 14 H 2.686069 3.325832 4.646756 2.936368 2.356586 15 H 3.838922 2.356235 2.937373 4.645528 3.324922 16 H 3.821603 3.004497 2.895213 4.614421 3.809534 11 12 13 14 15 11 C 0.000000 12 C 1.329446 0.000000 13 H 1.081978 2.124635 0.000000 14 H 1.081099 2.126994 1.806223 0.000000 15 H 2.126992 1.081097 3.099938 2.523853 0.000000 16 H 2.124634 1.081978 2.514879 3.099939 1.806221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675568 3.1303266 2.0989424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9392958353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000290 -0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802593950324E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-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=2.40D-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 0.001373578 0.000120469 0.000302272 2 6 0.001375538 -0.000130085 0.000304189 3 1 0.000068661 -0.000061492 -0.000053342 4 1 0.000069515 0.000061014 -0.000053073 5 6 0.006382477 0.001675710 0.002469820 6 6 0.006376395 -0.001721486 0.002472829 7 1 0.000350923 0.000237171 0.000122178 8 1 0.000956591 0.000132027 0.000354889 9 1 0.000956378 -0.000138879 0.000355201 10 1 0.000349491 -0.000239732 0.000122355 11 6 -0.007984531 0.000073019 -0.002813174 12 6 -0.007983463 -0.000015947 -0.002811907 13 1 -0.000513707 -0.000003291 -0.000159512 14 1 -0.000632164 -0.000005444 -0.000226745 15 1 -0.000632141 0.000009887 -0.000226644 16 1 -0.000513539 0.000007058 -0.000159335 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984531 RMS 0.002285373 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 = 0.002495726 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.65691 # 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 1.256156 0.728957 -0.271250 2 6 0 1.250844 -0.737595 -0.271094 3 1 0 1.819732 1.183830 -1.090427 4 1 0 1.810952 -1.196713 -1.090280 5 6 0 0.596548 1.492686 0.606617 6 6 0 0.585887 -1.496336 0.607065 7 1 0 0.055454 1.097153 1.456045 8 1 0 0.567755 2.570412 0.547582 9 1 0 0.549281 -2.573839 0.548277 10 1 0 0.047838 -1.096701 1.456508 11 6 0 -1.755110 -0.658733 -0.352384 12 6 0 -1.750498 0.670387 -0.352324 13 1 0 -1.409364 -1.252979 -1.187791 14 1 0 -2.119298 -1.255051 0.472487 15 1 0 -2.110520 1.269143 0.472607 16 1 0 -1.400626 1.262295 -1.187674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466561 0.000000 3 H 1.093425 2.164905 0.000000 4 H 2.164905 1.093424 2.380559 0.000000 5 C 1.337541 2.484479 2.114599 3.403984 0.000000 6 C 2.484477 1.337543 3.403989 2.114601 2.989041 7 H 2.135603 2.788955 3.099146 3.850632 1.082015 8 H 2.129634 3.475594 2.484579 4.291779 1.079726 9 H 3.475594 2.129636 4.291791 2.484584 4.067218 10 H 2.788944 2.135601 3.850624 3.099146 2.779986 11 C 3.316623 3.008087 4.088917 3.681130 3.328451 12 C 3.008317 3.316183 3.681706 4.088346 2.665402 13 H 3.445738 2.860534 4.046551 3.222283 3.844770 14 H 3.985363 3.489775 4.889457 4.229954 3.865730 15 H 3.489933 3.984829 4.230513 4.888866 2.719586 16 H 2.860555 3.445282 3.222782 4.046040 2.694673 6 7 8 9 10 6 C 0.000000 7 H 2.779984 0.000000 8 H 4.067224 1.805062 0.000000 9 H 1.079726 3.813672 5.144285 0.000000 10 H 1.082016 2.193867 3.813683 1.805067 0.000000 11 C 2.665031 3.103497 4.078360 3.128744 2.591241 12 C 3.327734 2.591098 3.129572 4.077385 3.102981 13 H 2.694764 3.828665 4.640996 2.931704 3.023272 14 H 2.719256 3.351088 4.675474 2.977627 2.385341 15 H 3.864785 2.384989 2.978604 4.674268 3.350192 16 H 3.844134 3.022695 2.932032 4.640214 3.828134 11 12 13 14 15 11 C 0.000000 12 C 1.329128 0.000000 13 H 1.081931 2.124551 0.000000 14 H 1.081036 2.126884 1.805694 0.000000 15 H 2.126883 1.081034 3.099942 2.524209 0.000000 16 H 2.124551 1.081930 2.515289 3.099943 1.805694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511645 3.0766977 2.0732421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6087786807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000237 -0.000001 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790489836109E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 0.001369239 0.000086773 0.000298672 2 6 0.001370968 -0.000096373 0.000300288 3 1 0.000063939 -0.000049161 -0.000045417 4 1 0.000064650 0.000048713 -0.000045181 5 6 0.005516681 0.001293710 0.002100265 6 6 0.005512239 -0.001333202 0.002102670 7 1 0.000335327 0.000190909 0.000124548 8 1 0.000800886 0.000095188 0.000291126 9 1 0.000800851 -0.000100907 0.000291400 10 1 0.000334175 -0.000193351 0.000124682 11 6 -0.007040715 0.000053485 -0.002428104 12 6 -0.007040233 -0.000003248 -0.002427185 13 1 -0.000462909 -0.000001642 -0.000141199 14 1 -0.000581122 -0.000002947 -0.000202788 15 1 -0.000581148 0.000007022 -0.000202714 16 1 -0.000462828 0.000005029 -0.000141062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007040715 RMS 0.001994904 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 = 0.002520353 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.91817 # 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 1.260090 0.729130 -0.270466 2 6 0 1.254783 -0.737796 -0.270306 3 1 0 1.821904 1.182374 -1.092031 4 1 0 1.813146 -1.195273 -1.091876 5 6 0 0.611157 1.495889 0.612217 6 6 0 0.600486 -1.499644 0.612672 7 1 0 0.066296 1.102796 1.460126 8 1 0 0.592417 2.574048 0.556501 9 1 0 0.573937 -2.577651 0.557204 10 1 0 0.058646 -1.102423 1.460594 11 6 0 -1.774022 -0.658534 -0.358816 12 6 0 -1.769409 0.670323 -0.358754 13 1 0 -1.424028 -1.253100 -1.192172 14 1 0 -2.137885 -1.255107 0.465946 15 1 0 -2.129110 1.269330 0.466069 16 1 0 -1.415288 1.262523 -1.192052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466936 0.000000 3 H 1.093634 2.164235 0.000000 4 H 2.164235 1.093633 2.377663 0.000000 5 C 1.337222 2.486453 2.113921 3.404566 0.000000 6 C 2.486452 1.337223 3.404570 2.113923 2.995552 7 H 2.135350 2.791895 3.098710 3.852963 1.081825 8 H 2.129174 3.477161 2.483154 4.291282 1.079760 9 H 3.477160 2.129176 4.291292 2.483158 4.074082 10 H 2.791885 2.135348 3.852957 3.098709 2.788591 11 C 3.337552 3.031134 4.105756 3.700438 3.357607 12 C 3.031356 3.337119 3.701003 4.105195 2.700267 13 H 3.461686 2.879479 4.059266 3.239244 3.867136 14 H 4.003215 3.509967 4.903931 4.247474 3.891865 15 H 3.510124 4.002690 4.248029 4.903350 2.753498 16 H 2.879492 3.461238 3.239729 4.058766 2.723294 6 7 8 9 10 6 C 0.000000 7 H 2.788590 0.000000 8 H 4.074087 1.804972 0.000000 9 H 1.079760 3.823436 5.151732 0.000000 10 H 1.081826 2.205233 3.823445 1.804976 0.000000 11 C 2.699916 3.130113 4.109431 3.167810 2.620299 12 C 3.356908 2.620148 3.168609 4.108478 3.129608 13 H 2.723399 3.847857 4.665937 2.967594 3.042728 14 H 2.753180 3.377353 4.703741 3.018515 2.416068 15 H 3.890938 2.415717 3.019466 4.702556 3.376472 16 H 3.866515 3.042146 2.967897 4.665174 3.847334 11 12 13 14 15 11 C 0.000000 12 C 1.328865 0.000000 13 H 1.081890 2.124484 0.000000 14 H 1.080985 2.126779 1.805257 0.000000 15 H 2.126778 1.080984 3.099929 2.524452 0.000000 16 H 2.124484 1.081890 2.515639 3.099930 1.805257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364734 3.0233673 2.0477662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2814041446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779954368753E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354872 0.000062141 0.000287254 2 6 0.001356388 -0.000071657 0.000288607 3 1 0.000059949 -0.000037982 -0.000038300 4 1 0.000060531 0.000037561 -0.000038096 5 6 0.004734074 0.000964511 0.001773375 6 6 0.004731115 -0.000998355 0.001775292 7 1 0.000315375 0.000147358 0.000122476 8 1 0.000659687 0.000066200 0.000236302 9 1 0.000659775 -0.000070896 0.000236538 10 1 0.000314494 -0.000149650 0.000122578 11 6 -0.006181309 0.000039260 -0.002080912 12 6 -0.006181236 0.000004789 -0.002080251 13 1 -0.000412917 -0.000000470 -0.000122773 14 1 -0.000528919 -0.000001180 -0.000179738 15 1 -0.000528978 0.000004882 -0.000179683 16 1 -0.000412900 0.000003486 -0.000122669 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181309 RMS 0.001733353 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002507939 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.17942 # 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 1.264561 0.729262 -0.269605 2 6 0 1.259259 -0.737959 -0.269441 3 1 0 1.824280 1.181104 -1.093614 4 1 0 1.815542 -1.194020 -1.093452 5 6 0 0.625576 1.498596 0.617670 6 6 0 0.614897 -1.502453 0.618130 7 1 0 0.077993 1.107722 1.464641 8 1 0 0.615701 2.577050 0.564840 9 1 0 0.597220 -2.580821 0.565551 10 1 0 0.070313 -1.107434 1.465112 11 6 0 -1.793153 -0.658356 -0.365158 12 6 0 -1.788541 0.670282 -0.365093 13 1 0 -1.439044 -1.253195 -1.196534 14 1 0 -2.157323 -1.255114 0.459285 15 1 0 -2.148551 1.269473 0.459410 16 1 0 -1.430304 1.262728 -1.196410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467231 0.000000 3 H 1.093818 2.163635 0.000000 4 H 2.163635 1.093817 2.375140 0.000000 5 C 1.336949 2.488111 2.113335 3.405016 0.000000 6 C 2.488109 1.336950 3.405019 2.113337 3.001068 7 H 2.135131 2.794453 3.098318 3.854988 1.081660 8 H 2.128765 3.478431 2.481894 4.290748 1.079793 9 H 3.478430 2.128766 4.290756 2.481898 4.079848 10 H 2.794445 2.135129 3.854982 3.098318 2.796044 11 C 3.359201 3.054949 4.123116 3.720219 3.386538 12 C 3.055164 3.358776 3.720774 4.122565 2.734938 13 H 3.478335 2.899278 4.072554 3.256756 3.889260 14 H 4.022228 3.531504 4.919331 4.265956 3.918230 15 H 3.531661 4.021713 4.266507 4.918761 2.788068 16 H 2.899285 3.477898 3.257231 4.072067 2.751938 6 7 8 9 10 6 C 0.000000 7 H 2.796044 0.000000 8 H 4.079852 1.804909 0.000000 9 H 1.079793 3.831881 5.157904 0.000000 10 H 1.081661 2.215170 3.831888 1.804913 0.000000 11 C 2.734604 3.157275 4.139484 3.205615 2.650295 12 C 3.385856 2.650138 3.206387 4.138553 3.156781 13 H 2.752055 3.867452 4.689904 3.002317 3.063294 14 H 2.787761 3.404464 4.731415 3.058806 2.448645 15 H 3.917322 2.448296 3.059733 4.730252 3.403598 16 H 3.888654 3.062708 3.002596 4.689161 3.866940 11 12 13 14 15 11 C 0.000000 12 C 1.328646 0.000000 13 H 1.081856 2.124431 0.000000 14 H 1.080946 2.126676 1.804900 0.000000 15 H 2.126674 1.080945 3.099904 2.524602 0.000000 16 H 2.124431 1.081857 2.515939 3.099905 1.804900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235489 2.9703706 2.0225324 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9577398204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770828385922E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=3.05D-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=2.91D-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 0.001327981 0.000043994 0.000269371 2 6 0.001329307 -0.000053338 0.000270496 3 1 0.000057153 -0.000028154 -0.000031506 4 1 0.000057622 0.000027752 -0.000031332 5 6 0.004033742 0.000687760 0.001486730 6 6 0.004032067 -0.000716572 0.001488255 7 1 0.000291656 0.000108181 0.000116456 8 1 0.000535601 0.000044028 0.000190498 9 1 0.000535769 -0.000047830 0.000190699 10 1 0.000291027 -0.000110297 0.000116534 11 6 -0.005403597 0.000028863 -0.001770404 12 6 -0.005403796 0.000009611 -0.001769934 13 1 -0.000364984 0.000000366 -0.000104898 14 1 -0.000477229 0.000000028 -0.000158091 15 1 -0.000477308 0.000003308 -0.000158052 16 1 -0.000365012 0.000002299 -0.000104822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403796 RMS 0.001499757 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 = 0.002463591 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.44066 # 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 1.269610 0.729360 -0.268677 2 6 0 1.264312 -0.738093 -0.268509 3 1 0 1.826939 1.180045 -1.095143 4 1 0 1.818220 -1.192979 -1.094973 5 6 0 0.639767 1.500781 0.622961 6 6 0 0.629084 -1.504740 0.623427 7 1 0 0.090436 1.111811 1.469498 8 1 0 0.637485 2.579429 0.572632 9 1 0 0.619007 -2.583356 0.573352 10 1 0 0.082733 -1.111612 1.469972 11 6 0 -1.812504 -0.658196 -0.371389 12 6 0 -1.807894 0.670259 -0.371323 13 1 0 -1.454346 -1.253270 -1.200824 14 1 0 -2.177573 -1.255079 0.452528 15 1 0 -2.168807 1.269579 0.452654 16 1 0 -1.445608 1.262914 -1.200698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467462 0.000000 3 H 1.093974 2.163128 0.000000 4 H 2.163128 1.093973 2.373040 0.000000 5 C 1.336716 2.489444 2.112849 3.405347 0.000000 6 C 2.489442 1.336717 3.405349 2.112850 3.005539 7 H 2.134940 2.796569 3.097980 3.856657 1.081520 8 H 2.128412 3.479423 2.480836 4.290233 1.079825 9 H 3.479422 2.128414 4.290240 2.480840 4.084490 10 H 2.796561 2.134939 3.856652 3.097980 2.802198 11 C 3.381610 3.079573 4.141074 3.740551 3.415194 12 C 3.079782 3.381194 3.741097 4.140534 2.769370 13 H 3.495662 2.919884 4.086444 3.274833 3.911048 14 H 4.042425 3.554398 4.935710 4.285438 3.944771 15 H 3.554555 4.041921 4.285986 4.935152 2.823216 16 H 2.919889 3.495236 3.275297 4.085971 2.780486 6 7 8 9 10 6 C 0.000000 7 H 2.802198 0.000000 8 H 4.084493 1.804864 0.000000 9 H 1.079825 3.838843 5.162818 0.000000 10 H 1.081521 2.223437 3.838849 1.804867 0.000000 11 C 2.769052 3.184803 4.168434 3.242070 2.681067 12 C 3.414529 2.680904 3.242817 4.167525 3.184321 13 H 2.780614 3.887232 4.712800 3.035725 3.084774 14 H 2.822918 3.432238 4.758407 3.098351 2.482893 15 H 3.943882 2.482547 3.099254 4.757266 3.431390 16 H 3.910458 3.084187 3.035982 4.712078 3.886731 11 12 13 14 15 11 C 0.000000 12 C 1.328463 0.000000 13 H 1.081828 2.124389 0.000000 14 H 1.080918 2.126575 1.804614 0.000000 15 H 2.126574 1.080917 3.099872 2.524673 0.000000 16 H 2.124389 1.081828 2.516199 3.099873 1.804614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124353 2.9177693 1.9975606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6383647348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000053 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762956200309E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.83D-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 0.001287212 0.000030540 0.000247097 2 6 0.001288365 -0.000039613 0.000248022 3 1 0.000055691 -0.000019841 -0.000024832 4 1 0.000056059 0.000019450 -0.000024687 5 6 0.003413853 0.000462640 0.001237301 6 6 0.003413236 -0.000487012 0.001238516 7 1 0.000264955 0.000074637 0.000107132 8 1 0.000429763 0.000027518 0.000153137 9 1 0.000429976 -0.000030563 0.000153304 10 1 0.000264545 -0.000076556 0.000107193 11 6 -0.004704292 0.000021208 -0.001495094 12 6 -0.004704659 0.000012270 -0.001494761 13 1 -0.000319904 0.000000973 -0.000088006 14 1 -0.000427374 0.000000831 -0.000138200 15 1 -0.000427463 0.000002153 -0.000138171 16 1 -0.000319962 0.000001363 -0.000087951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704659 RMS 0.001292782 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 = 0.002400654 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.70191 # 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 1.275262 0.729430 -0.267691 2 6 0 1.269970 -0.738203 -0.267520 3 1 0 1.829985 1.179210 -1.096566 4 1 0 1.821282 -1.192165 -1.096389 5 6 0 0.653697 1.502439 0.628073 6 6 0 0.643013 -1.506497 0.628544 7 1 0 0.103469 1.114988 1.474576 8 1 0 0.657731 2.581210 0.579929 9 1 0 0.639259 -2.585281 0.580657 10 1 0 0.095748 -1.114884 1.475053 11 6 0 -1.832069 -0.658050 -0.377489 12 6 0 -1.827461 0.670252 -0.377422 13 1 0 -1.469860 -1.253326 -1.204986 14 1 0 -2.198603 -1.255011 0.445695 15 1 0 -2.189842 1.269658 0.445823 16 1 0 -1.461125 1.263084 -1.204857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467642 0.000000 3 H 1.094099 2.162731 0.000000 4 H 2.162731 1.094099 2.371391 0.000000 5 C 1.336518 2.490452 2.112466 3.405571 0.000000 6 C 2.490451 1.336518 3.405573 2.112467 3.008955 7 H 2.134772 2.798203 3.097701 3.857940 1.081405 8 H 2.128119 3.480159 2.480003 4.289785 1.079852 9 H 3.480158 2.128120 4.289789 2.480007 4.088020 10 H 2.798197 2.134770 3.857936 3.097701 2.806966 11 C 3.404800 3.105023 4.159716 3.761526 3.443530 12 C 3.105226 3.404394 3.762063 4.159187 2.803515 13 H 3.513622 2.941235 4.100971 3.293502 3.932409 14 H 4.063824 3.578654 4.953132 4.305979 3.971448 15 H 3.578812 4.063331 4.306524 4.952586 2.858866 16 H 2.941238 3.513208 3.293959 4.100514 2.808807 6 7 8 9 10 6 C 0.000000 7 H 2.806967 0.000000 8 H 4.088022 1.804829 0.000000 9 H 1.079852 3.844236 5.166523 0.000000 10 H 1.081405 2.229885 3.844240 1.804831 0.000000 11 C 2.803212 3.212493 4.196255 3.277152 2.712395 12 C 3.442883 2.712226 3.277874 4.195368 3.212025 13 H 2.808943 3.906959 4.734578 3.067737 3.106913 14 H 2.858576 3.460494 4.784689 3.137084 2.518583 15 H 3.970578 2.518239 3.137965 4.783570 3.459664 16 H 3.931836 3.106324 3.067974 4.733877 3.906470 11 12 13 14 15 11 C 0.000000 12 C 1.328310 0.000000 13 H 1.081805 2.124357 0.000000 14 H 1.080898 2.126477 1.804388 0.000000 15 H 2.126476 1.080898 3.099838 2.524684 0.000000 16 H 2.124357 1.081805 2.516426 3.099839 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031395 2.8656486 1.9728674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3238024307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756189341224E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.001232665 0.000020548 0.000222925 2 6 0.001233661 -0.000029249 0.000223675 3 1 0.000055401 -0.000013134 -0.000018317 4 1 0.000055683 0.000012745 -0.000018200 5 6 0.002871365 0.000287280 0.001021565 6 6 0.002871559 -0.000307778 0.001022534 7 1 0.000236278 0.000047485 0.000095359 8 1 0.000341951 0.000015583 0.000123117 9 1 0.000342186 -0.000018002 0.000123255 10 1 0.000236049 -0.000049194 0.000095409 11 6 -0.004079607 0.000015490 -0.001253173 12 6 -0.004080062 0.000013538 -0.001252939 13 1 -0.000278115 0.000001440 -0.000072331 14 1 -0.000380365 0.000001362 -0.000120304 15 1 -0.000380458 0.000001291 -0.000120284 16 1 -0.000278191 0.000000594 -0.000072292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080062 RMS 0.001110746 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 = 0.002334843 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.96315 # 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 1.281531 0.729478 -0.266653 2 6 0 1.276244 -0.738295 -0.266478 3 1 0 1.833541 1.178600 -1.097817 4 1 0 1.824853 -1.191580 -1.097633 5 6 0 0.667332 1.503588 0.632982 6 6 0 0.656651 -1.507744 0.633457 7 1 0 0.116893 1.117243 1.479733 8 1 0 0.676479 2.582436 0.586783 9 1 0 0.658017 -2.586641 0.587519 10 1 0 0.109163 -1.117236 1.480213 11 6 0 -1.851833 -0.657914 -0.383432 12 6 0 -1.847228 0.670257 -0.383364 13 1 0 -1.485498 -1.253368 -1.208959 14 1 0 -2.220391 -1.254916 0.438803 15 1 0 -2.211637 1.269716 0.438932 16 1 0 -1.476767 1.263241 -1.208828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467782 0.000000 3 H 1.094194 2.162450 0.000000 4 H 2.162450 1.094193 2.370196 0.000000 5 C 1.336349 2.491152 2.112185 3.405703 0.000000 6 C 2.491151 1.336350 3.405705 2.112186 3.011351 7 H 2.134621 2.799351 3.097485 3.858835 1.081312 8 H 2.127886 3.480665 2.479401 4.289431 1.079875 9 H 3.480664 2.127886 4.289435 2.479403 4.090493 10 H 2.799346 2.134621 3.858832 3.097485 2.810352 11 C 3.428770 3.131295 4.179128 3.783240 3.471511 12 C 3.131495 3.428375 3.783770 4.178612 2.837325 13 H 3.532148 2.963240 4.116169 3.312799 3.953256 14 H 4.086434 3.604272 4.971677 4.327661 3.998250 15 H 3.604432 4.085954 4.328205 4.971143 2.894964 16 H 2.963242 3.531747 3.313250 4.115727 2.836757 6 7 8 9 10 6 C 0.000000 7 H 2.810352 0.000000 8 H 4.090495 1.804796 0.000000 9 H 1.079875 3.848067 5.169110 0.000000 10 H 1.081312 2.234492 3.848070 1.804797 0.000000 11 C 2.837035 3.240131 4.222979 3.310904 2.744021 12 C 3.470882 2.743847 3.311602 4.222115 3.239678 13 H 2.836901 3.926387 4.755232 3.098324 3.129396 14 H 2.894682 3.489065 4.810305 3.175034 2.555447 15 H 3.997399 2.555106 3.175894 4.809208 3.488254 16 H 3.952701 3.128806 3.098542 4.754551 3.925912 11 12 13 14 15 11 C 0.000000 12 C 1.328180 0.000000 13 H 1.081786 2.124333 0.000000 14 H 1.080887 2.126383 1.804214 0.000000 15 H 2.126382 1.080886 3.099803 2.524648 0.000000 16 H 2.124333 1.081786 2.516624 3.099803 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956161 2.8141097 1.9484598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0144370932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750389541775E-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=1.54D-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=9.42D-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 0.001165897 0.000013125 0.000199287 2 6 0.001166748 -0.000021365 0.000199888 3 1 0.000055925 -0.000008022 -0.000012144 4 1 0.000056136 0.000007630 -0.000012053 5 6 0.002401866 0.000158258 0.000835758 6 6 0.002402630 -0.000175407 0.000836537 7 1 0.000206782 0.000026925 0.000082150 8 1 0.000270815 0.000007299 0.000099027 9 1 0.000271054 -0.000009211 0.000099140 10 1 0.000206691 -0.000028421 0.000082192 11 6 -0.003525238 0.000011108 -0.001042502 12 6 -0.003525720 0.000013979 -0.001042332 13 1 -0.000239786 0.000001836 -0.000057940 14 1 -0.000336918 0.000001738 -0.000104553 15 1 -0.000337010 0.000000609 -0.000104539 16 1 -0.000239873 -0.000000080 -0.000057914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525720 RMS 0.000951673 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 = 0.002279753 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 5.22439 # 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 1.288415 0.729507 -0.265559 2 6 0 1.283133 -0.738373 -0.265381 3 1 0 1.837738 1.178199 -1.098820 4 1 0 1.829063 -1.191209 -1.098630 5 6 0 0.680647 1.504277 0.637655 6 6 0 0.669971 -1.508528 0.638135 7 1 0 0.130486 1.118635 1.484816 8 1 0 0.693834 2.583176 0.593230 9 1 0 0.675386 -2.587505 0.593974 10 1 0 0.122753 -1.118727 1.485298 11 6 0 -1.871779 -0.657788 -0.389193 12 6 0 -1.867177 0.670273 -0.389124 13 1 0 -1.501154 -1.253397 -1.212672 14 1 0 -2.242941 -1.254803 0.431854 15 1 0 -2.234194 1.269760 0.431984 16 1 0 -1.492428 1.263385 -1.212540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467889 0.000000 3 H 1.094259 2.162280 0.000000 4 H 2.162280 1.094259 2.369424 0.000000 5 C 1.336207 2.491575 2.111998 3.405758 0.000000 6 C 2.491573 1.336207 3.405759 2.111998 3.012824 7 H 2.134487 2.800047 3.097327 3.859370 1.081239 8 H 2.127707 3.480973 2.479014 4.289186 1.079894 9 H 3.480973 2.127708 4.289189 2.479016 4.092019 10 H 2.800043 2.134486 3.859367 3.097327 2.812454 11 C 3.453505 3.158369 4.199397 3.805794 3.499118 12 C 3.158566 3.453121 3.806317 4.198892 2.870757 13 H 3.551145 2.985778 4.132049 3.332750 3.973505 14 H 4.110274 3.631258 4.991433 4.350591 4.025201 15 H 3.631420 4.109806 4.351135 4.990912 2.931483 16 H 2.985781 3.550758 3.333196 4.131623 2.864177 6 7 8 9 10 6 C 0.000000 7 H 2.812455 0.000000 8 H 4.092020 1.804762 0.000000 9 H 1.079894 3.850453 5.170714 0.000000 10 H 1.081239 2.237376 3.850456 1.804763 0.000000 11 C 2.870480 3.267515 4.248691 3.343422 2.775669 12 C 3.498508 2.775489 3.344098 4.247849 3.267079 13 H 2.864326 3.945280 4.774783 3.127482 3.151866 14 H 2.931209 3.517825 4.835367 3.212321 2.593216 15 H 4.024370 2.592876 3.213161 4.834293 3.517036 16 H 3.972968 3.151275 3.127682 4.774124 3.944820 11 12 13 14 15 11 C 0.000000 12 C 1.328069 0.000000 13 H 1.081772 2.124314 0.000000 14 H 1.080883 2.126293 1.804084 0.000000 15 H 2.126293 1.080882 3.099769 2.524579 0.000000 16 H 2.124315 1.081772 2.516797 3.099770 1.804084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897597 2.7632605 1.9243298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7104443116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000125 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745430718823E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.58D-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 0.001089651 0.000007643 0.000178073 2 6 0.001090368 -0.000015351 0.000178542 3 1 0.000056813 -0.000004389 -0.000006546 4 1 0.000056966 0.000003992 -0.000006477 5 6 0.001999587 0.000070332 0.000676177 6 6 0.002000695 -0.000084618 0.000676810 7 1 0.000177625 0.000012591 0.000068521 8 1 0.000214261 0.000001913 0.000079453 9 1 0.000214491 -0.000003424 0.000079545 10 1 0.000177629 -0.000013876 0.000068558 11 6 -0.003036335 0.000007612 -0.000860607 12 6 -0.003036810 0.000014002 -0.000860484 13 1 -0.000204916 0.000002228 -0.000044769 14 1 -0.000297467 0.000002062 -0.000091027 15 1 -0.000297555 0.000000008 -0.000091017 16 1 -0.000205005 -0.000000725 -0.000044752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036810 RMS 0.000813393 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 = 0.002247894 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.48564 # 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 1.295904 0.729522 -0.264399 2 6 0 1.290627 -0.738440 -0.264218 3 1 0 1.842707 1.177976 -1.099497 4 1 0 1.834042 -1.191020 -1.099302 5 6 0 0.693621 1.504581 0.642057 6 6 0 0.682953 -1.508925 0.642541 7 1 0 0.144019 1.119293 1.489671 8 1 0 0.709944 2.583517 0.599274 9 1 0 0.691512 -2.587961 0.600025 10 1 0 0.136288 -1.119484 1.490157 11 6 0 -1.891888 -0.657669 -0.394746 12 6 0 -1.887289 0.670298 -0.394677 13 1 0 -1.516697 -1.253416 -1.216043 14 1 0 -2.266287 -1.254675 0.424839 15 1 0 -2.257547 1.269796 0.424970 16 1 0 -1.507977 1.263517 -1.215910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 H 1.094301 2.162206 0.000000 4 H 2.162206 1.094300 2.369012 0.000000 5 C 1.336086 2.491766 2.111891 3.405754 0.000000 6 C 2.491765 1.336086 3.405755 2.111891 3.013525 7 H 2.134367 2.800360 3.097221 3.859600 1.081184 8 H 2.127576 3.481122 2.478814 4.289043 1.079907 9 H 3.481122 2.127576 4.289045 2.478816 4.092759 10 H 2.800356 2.134367 3.859598 3.097221 2.813469 11 C 3.478981 3.186214 4.220600 3.829284 3.526350 12 C 3.186409 3.478608 3.829802 4.220107 2.903781 13 H 3.570489 3.008694 4.148596 3.353352 3.993068 14 H 4.135371 3.659636 5.012507 4.374900 4.052374 15 H 3.659801 4.134916 4.375445 5.011998 2.968442 16 H 3.008700 3.570117 3.353797 4.148185 2.890880 6 7 8 9 10 6 C 0.000000 7 H 2.813470 0.000000 8 H 4.092760 1.804725 0.000000 9 H 1.079907 3.851617 5.171511 0.000000 10 H 1.081184 2.238790 3.851619 1.804725 0.000000 11 C 2.903517 3.294472 4.273511 3.374841 2.807068 12 C 3.525759 2.806880 3.375495 4.272692 3.294052 13 H 2.891035 3.963410 4.793262 3.155203 3.173928 14 H 2.968174 3.546713 4.860052 3.249141 2.631644 15 H 4.051564 2.631304 3.249962 4.859000 3.545946 16 H 3.992549 3.173336 3.155387 4.792625 3.962966 11 12 13 14 15 11 C 0.000000 12 C 1.327975 0.000000 13 H 1.081763 2.124301 0.000000 14 H 1.080884 2.126209 1.803990 0.000000 15 H 2.126209 1.080884 3.099739 2.524487 0.000000 16 H 2.124301 1.081763 2.516948 3.099739 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854094 2.7132064 1.9004544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4117723468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741199812950E-01 A.U. after 10 cycles NFock= 9 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.68D-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 0.001007353 0.000003594 0.000160234 2 6 0.001007946 -0.000010724 0.000160587 3 1 0.000057650 -0.000002022 -0.000001698 4 1 0.000057756 0.000001619 -0.000001648 5 6 0.001657736 0.000016561 0.000539512 6 6 0.001659004 -0.000028415 0.000540037 7 1 0.000149801 0.000003636 0.000055331 8 1 0.000169847 -0.000001203 0.000063222 9 1 0.000170061 0.000000003 0.000063295 10 1 0.000149864 -0.000004720 0.000055368 11 6 -0.002607658 0.000004648 -0.000704771 12 6 -0.002608100 0.000013921 -0.000704679 13 1 -0.000173384 0.000002691 -0.000032643 14 1 -0.000262161 0.000002431 -0.000079761 15 1 -0.000262244 -0.000000608 -0.000079754 16 1 -0.000173473 -0.000001415 -0.000032632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608100 RMS 0.000693693 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 = 0.002261081 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.74688 # 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 1.303983 0.729525 -0.263153 2 6 0 1.298710 -0.738500 -0.262969 3 1 0 1.848571 1.177888 -1.099774 4 1 0 1.839914 -1.190973 -1.099575 5 6 0 0.706238 1.504596 0.646143 6 6 0 0.695581 -1.509030 0.646631 7 1 0 0.157267 1.119394 1.494153 8 1 0 0.724974 2.583562 0.604879 9 1 0 0.706560 -2.588113 0.605637 10 1 0 0.149545 -1.119681 1.494642 11 6 0 -1.912142 -0.657557 -0.400063 12 6 0 -1.907548 0.670329 -0.399993 13 1 0 -1.531963 -1.253424 -1.218969 14 1 0 -2.290505 -1.254538 0.417726 15 1 0 -2.281773 1.269828 0.417858 16 1 0 -1.523249 1.263638 -1.218834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468035 0.000000 3 H 1.094323 2.162206 0.000000 4 H 2.162206 1.094322 2.368877 0.000000 5 C 1.335983 2.491785 2.111845 3.405707 0.000000 6 C 2.491784 1.335984 3.405708 2.111846 3.013645 7 H 2.134263 2.800383 3.097158 3.859601 1.081143 8 H 2.127483 3.481154 2.478756 4.288982 1.079917 9 H 3.481154 2.127483 4.288984 2.478758 4.092910 10 H 2.800380 2.134262 3.859599 3.097158 2.813661 11 C 3.505168 3.214797 4.242808 3.853800 3.553220 12 C 3.214990 3.504807 3.854315 4.242326 2.936372 13 H 3.590022 3.031797 4.165753 3.374568 4.011840 14 H 4.161784 3.689459 5.035023 4.400750 4.079885 15 H 3.689627 4.161342 4.401296 5.034526 3.005901 16 H 3.031806 3.589665 3.375012 4.165358 2.916644 6 7 8 9 10 6 C 0.000000 7 H 2.813661 0.000000 8 H 4.092911 1.804684 0.000000 9 H 1.079917 3.851856 5.171708 0.000000 10 H 1.081143 2.239089 3.851857 1.804685 0.000000 11 C 2.936120 3.320853 4.297574 3.405302 2.837961 12 C 3.552648 2.837765 3.405936 4.296778 3.320453 13 H 2.916804 3.980552 4.810680 3.181441 3.195158 14 H 3.005640 3.575729 4.884583 3.285746 2.670538 15 H 4.079096 2.670198 3.286549 4.883554 3.574986 16 H 4.011341 3.194564 3.181609 4.810066 3.980126 11 12 13 14 15 11 C 0.000000 12 C 1.327894 0.000000 13 H 1.081758 2.124291 0.000000 14 H 1.080891 2.126132 1.803928 0.000000 15 H 2.126131 1.080890 3.099713 2.524381 0.000000 16 H 2.124291 1.081759 2.517077 3.099713 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823687 2.6640452 1.8767996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1182017951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737596573880E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.73D-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 0.000922567 0.000000607 0.000145756 2 6 0.000923052 -0.000007139 0.000146016 3 1 0.000058136 -0.000000649 0.000002314 4 1 0.000058205 0.000000245 0.000002345 5 6 0.001368998 -0.000011140 0.000422997 6 6 0.001370277 0.000001340 0.000423439 7 1 0.000124051 -0.000001118 0.000043181 8 1 0.000135145 -0.000002623 0.000049526 9 1 0.000135335 0.000001667 0.000049586 10 1 0.000124148 0.000000219 0.000043218 11 6 -0.002233685 0.000001920 -0.000572141 12 6 -0.002234081 0.000013995 -0.000572069 13 1 -0.000145054 0.000003313 -0.000021294 14 1 -0.000230937 0.000002957 -0.000070795 15 1 -0.000231016 -0.000001352 -0.000070792 16 1 -0.000145141 -0.000002241 -0.000021288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234081 RMS 0.000590441 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 = 0.002392343 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.00813 # 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 1.312638 0.729519 -0.261796 2 6 0 1.307369 -0.738555 -0.261611 3 1 0 1.855450 1.177888 -1.099580 4 1 0 1.846799 -1.191020 -1.099378 5 6 0 0.718483 1.504425 0.649862 6 6 0 0.707838 -1.508946 0.650355 7 1 0 0.170019 1.119136 1.498124 8 1 0 0.739079 2.583416 0.609986 9 1 0 0.720684 -2.588068 0.610751 10 1 0 0.162309 -1.119516 1.498617 11 6 0 -1.932523 -0.657449 -0.405115 12 6 0 -1.927933 0.670367 -0.405044 13 1 0 -1.546742 -1.253423 -1.221320 14 1 0 -2.315717 -1.254395 0.410463 15 1 0 -2.306993 1.269860 0.410596 16 1 0 -1.538036 1.263747 -1.221184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 H 1.094332 2.162253 0.000000 4 H 2.162253 1.094332 2.368923 0.000000 5 C 1.335896 2.491692 2.111840 3.405636 0.000000 6 C 2.491691 1.335897 3.405636 2.111841 3.013390 7 H 2.134173 2.800223 3.097127 3.859459 1.081114 8 H 2.127418 3.481110 2.478792 4.288978 1.079925 9 H 3.481110 2.127418 4.288979 2.478793 4.092680 10 H 2.800221 2.134173 3.859458 3.097127 2.813321 11 C 3.532038 3.244083 4.266085 3.879429 3.579736 12 C 3.244274 3.531688 3.879941 4.265613 2.968501 13 H 3.609543 3.054846 4.183420 3.396304 4.029677 14 H 4.189606 3.720823 5.059136 4.428337 4.107890 15 H 3.720996 4.189178 4.428885 5.058650 3.043974 16 H 3.054859 3.609201 3.396750 4.183040 2.941193 6 7 8 9 10 6 C 0.000000 7 H 2.813321 0.000000 8 H 4.092681 1.804642 0.000000 9 H 1.079925 3.851496 5.171517 0.000000 10 H 1.081114 2.238665 3.851497 1.804642 0.000000 11 C 2.968261 3.346530 4.321007 3.434935 2.868105 12 C 3.579184 2.867899 3.435549 4.320233 3.346150 13 H 2.941358 3.996459 4.827007 3.206085 3.215096 14 H 3.043720 3.604933 4.909214 3.322429 2.709776 15 H 4.107123 2.709433 3.323213 4.908208 3.604215 16 H 4.029198 3.214499 3.206239 4.826415 3.996052 11 12 13 14 15 11 C 0.000000 12 C 1.327824 0.000000 13 H 1.081759 2.124284 0.000000 14 H 1.080901 2.126061 1.803895 0.000000 15 H 2.126061 1.080901 3.099692 2.524270 0.000000 16 H 2.124284 1.081759 2.517185 3.099693 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804380 2.6158657 1.8533315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8294805405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734532589569E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.74D-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 0.000838542 -0.000001574 0.000133914 2 6 0.000838924 -0.000004364 0.000134091 3 1 0.000058109 0.000000020 0.000005511 4 1 0.000058147 -0.000000423 0.000005526 5 6 0.001126091 -0.000021104 0.000324366 6 6 0.001127289 0.000013030 0.000324747 7 1 0.000100832 -0.000002967 0.000032374 8 1 0.000107980 -0.000002899 0.000037921 9 1 0.000108143 0.000002134 0.000037967 10 1 0.000100943 0.000002233 0.000032413 11 6 -0.001908916 -0.000000873 -0.000459871 12 6 -0.001909252 0.000014484 -0.000459810 13 1 -0.000119802 0.000004224 -0.000010347 14 1 -0.000203533 0.000003782 -0.000064230 15 1 -0.000203609 -0.000002370 -0.000064229 16 1 -0.000119888 -0.000003334 -0.000010344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909252 RMS 0.000501685 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 = 0.002824230 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.26937 # 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 1.321858 0.729505 -0.260306 2 6 0 1.316593 -0.738607 -0.260119 3 1 0 1.863455 1.177930 -1.098849 4 1 0 1.854807 -1.191117 -1.098645 5 6 0 0.730332 1.504160 0.653164 6 6 0 0.719700 -1.508767 0.653660 7 1 0 0.182072 1.118703 1.501454 8 1 0 0.752385 2.583174 0.614522 9 1 0 0.734010 -2.587921 0.615293 10 1 0 0.174377 -1.119171 1.501953 11 6 0 -1.953007 -0.657346 -0.409867 12 6 0 -1.948421 0.670410 -0.409796 13 1 0 -1.560770 -1.253415 -1.222930 14 1 0 -2.342101 -1.254247 0.402965 15 1 0 -2.333386 1.269897 0.403099 16 1 0 -1.552072 1.263842 -1.222793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 H 1.094334 2.162323 0.000000 4 H 2.162323 1.094334 2.369064 0.000000 5 C 1.335822 2.491544 2.111858 3.405555 0.000000 6 C 2.491543 1.335822 3.405555 2.111858 3.012946 7 H 2.134100 2.799978 3.097116 3.859252 1.081093 8 H 2.127372 3.481028 2.478876 4.289004 1.079931 9 H 3.481028 2.127372 4.289005 2.478877 4.092258 10 H 2.799976 2.134100 3.859252 3.097116 2.812720 11 C 3.559560 3.274037 4.290492 3.906249 3.605892 12 C 3.274227 3.559221 3.906760 4.290029 3.000124 13 H 3.628796 3.077540 4.201447 3.418406 4.046368 14 H 4.218980 3.753879 5.085040 4.457899 4.136575 15 H 3.754056 4.218565 4.458451 5.084564 3.082820 16 H 3.077559 3.628469 3.418855 4.201080 2.964176 6 7 8 9 10 6 C 0.000000 7 H 2.812720 0.000000 8 H 4.092259 1.804600 0.000000 9 H 1.079931 3.850841 5.171128 0.000000 10 H 1.081093 2.237887 3.850842 1.804600 0.000000 11 C 2.999896 3.371359 4.343904 3.463832 2.897258 12 C 3.605361 2.897041 3.464427 4.343151 3.371002 13 H 2.964345 4.010824 4.842142 3.228930 3.233225 14 H 3.082573 3.634421 4.934208 3.359498 2.749306 15 H 4.135830 2.748958 3.360265 4.933224 3.633731 16 H 4.045910 3.232622 3.229070 4.841571 4.010439 11 12 13 14 15 11 C 0.000000 12 C 1.327764 0.000000 13 H 1.081766 2.124279 0.000000 14 H 1.080917 2.125998 1.803889 0.000000 15 H 2.125998 1.080916 3.099678 2.524159 0.000000 16 H 2.124280 1.081767 2.517272 3.099679 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794524 2.5687524 1.8300287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5455071225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731929957722E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=2.91D-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=9.73D-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 0.000757892 -0.000003096 0.000123725 2 6 0.000758180 -0.000002267 0.000123829 3 1 0.000057517 0.000000251 0.000008005 4 1 0.000057530 -0.000000649 0.000008006 5 6 0.000922243 -0.000020867 0.000241644 6 6 0.000923317 0.000014240 0.000241983 7 1 0.000080353 -0.000003107 0.000022963 8 1 0.000086557 -0.000002532 0.000028191 9 1 0.000086693 0.000001917 0.000028228 10 1 0.000080467 0.000002520 0.000023006 11 6 -0.001628062 -0.000004099 -0.000365242 12 6 -0.001628336 0.000015714 -0.000365189 13 1 -0.000097576 0.000005620 0.000000723 14 1 -0.000179517 0.000005117 -0.000060296 15 1 -0.000179594 -0.000003873 -0.000060297 16 1 -0.000097664 -0.000004889 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628336 RMS 0.000425683 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 = 0.003965785 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.53061 # 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 1.331638 0.729485 -0.258666 2 6 0 1.326376 -0.738656 -0.258478 3 1 0 1.872697 1.177982 -1.097518 4 1 0 1.864050 -1.191233 -1.097316 5 6 0 0.741750 1.503875 0.655993 6 6 0 0.731132 -1.508564 0.656494 7 1 0 0.193225 1.118235 1.504011 8 1 0 0.764976 2.582908 0.618422 9 1 0 0.746619 -2.587745 0.619197 10 1 0 0.185549 -1.118786 1.504518 11 6 0 -1.973562 -0.657247 -0.414280 12 6 0 -1.968981 0.670457 -0.414208 13 1 0 -1.573708 -1.253398 -1.223583 14 1 0 -2.369893 -1.254097 0.395113 15 1 0 -2.361187 1.269941 0.395248 16 1 0 -1.565018 1.263923 -1.223446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 H 1.094334 2.162395 0.000000 4 H 2.162395 1.094334 2.369231 0.000000 5 C 1.335758 2.491383 2.111883 3.405474 0.000000 6 C 2.491382 1.335758 3.405475 2.111883 3.012457 7 H 2.134043 2.799722 3.097120 3.859041 1.081079 8 H 2.127338 3.480935 2.478974 4.289040 1.079937 9 H 3.480935 2.127338 4.289040 2.478975 4.091789 10 H 2.799721 2.134043 3.859041 3.097120 2.812063 11 C 3.587699 3.304617 4.316085 3.934329 3.631646 12 C 3.304808 3.587371 3.934842 4.315628 3.031167 13 H 3.647455 3.099497 4.219623 3.440638 4.061614 14 H 4.250101 3.788835 5.112977 4.489718 4.166148 15 H 3.789017 4.249699 4.490276 5.112509 3.122648 16 H 3.099522 3.647142 3.441094 4.219266 2.985137 6 7 8 9 10 6 C 0.000000 7 H 2.812064 0.000000 8 H 4.091789 1.804560 0.000000 9 H 1.079937 3.850121 5.170686 0.000000 10 H 1.081079 2.237034 3.850122 1.804560 0.000000 11 C 3.030952 3.395165 4.366311 3.492032 2.925161 12 C 3.631135 2.924928 3.492608 4.365580 3.394834 13 H 2.985313 4.023242 4.855891 3.249652 3.248945 14 H 3.122408 3.664314 4.959827 3.397276 2.789153 15 H 4.165426 2.788798 3.398027 4.958866 3.663654 16 H 4.061177 3.248333 3.249780 4.855342 4.022881 11 12 13 14 15 11 C 0.000000 12 C 1.327712 0.000000 13 H 1.081782 2.124276 0.000000 14 H 1.080937 2.125945 1.803909 0.000000 15 H 2.125945 1.080937 3.099674 2.524053 0.000000 16 H 2.124277 1.081782 2.517336 3.099674 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793144 2.5227946 1.8068941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2665137509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729719920790E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-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 0.000682466 -0.000003996 0.000114396 2 6 0.000682661 -0.000000827 0.000114434 3 1 0.000056379 0.000000242 0.000009982 4 1 0.000056369 -0.000000630 0.000009967 5 6 0.000751509 -0.000016299 0.000172911 6 6 0.000752452 0.000010884 0.000173222 7 1 0.000062649 -0.000002465 0.000014813 8 1 0.000069483 -0.000001927 0.000020206 9 1 0.000069591 0.000001432 0.000020233 10 1 0.000062766 0.000002004 0.000014865 11 6 -0.001386225 -0.000008269 -0.000285742 12 6 -0.001386431 0.000018166 -0.000285694 13 1 -0.000078462 0.000007810 0.000012669 14 1 -0.000158283 0.000007281 -0.000059462 15 1 -0.000158368 -0.000006188 -0.000059465 16 1 -0.000078557 -0.000007216 0.000012665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386431 RMS 0.000360905 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 = 0.006537280 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 6.79183 # 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 1.341975 0.729460 -0.256869 2 6 0 1.336716 -0.738703 -0.256682 3 1 0 1.883283 1.178022 -1.095527 4 1 0 1.874632 -1.191346 -1.095330 5 6 0 0.752684 1.503612 0.658294 6 6 0 0.742081 -1.508380 0.658800 7 1 0 0.203275 1.117818 1.505660 8 1 0 0.776886 2.582662 0.621632 9 1 0 0.758547 -2.587585 0.622412 10 1 0 0.195621 -1.118444 1.506177 11 6 0 -1.994138 -0.657151 -0.418302 12 6 0 -1.989561 0.670508 -0.418230 13 1 0 -1.585125 -1.253375 -1.222997 14 1 0 -2.399393 -1.253946 0.386737 15 1 0 -2.390695 1.269995 0.386873 16 1 0 -1.576443 1.263986 -1.222858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 H 1.094335 2.162460 0.000000 4 H 2.162460 1.094335 2.369384 0.000000 5 C 1.335703 2.491235 2.111908 3.405402 0.000000 6 C 2.491235 1.335703 3.405402 2.111908 3.012011 7 H 2.134003 2.799502 3.097132 3.858863 1.081071 8 H 2.127311 3.480849 2.479065 4.289072 1.079944 9 H 3.480849 2.127311 4.289073 2.479066 4.091359 10 H 2.799501 2.134004 3.858863 3.097132 2.811477 11 C 3.616407 3.335770 4.342913 3.963724 3.656910 12 C 3.335962 3.616088 3.964243 4.342459 3.061514 13 H 3.665100 3.120226 4.237664 3.462667 4.074996 14 H 4.283218 3.825960 5.143237 4.524127 4.196839 15 H 3.826148 4.282829 4.524694 5.142775 3.163712 16 H 3.120260 3.664800 3.463136 4.237315 3.003496 6 7 8 9 10 6 C 0.000000 7 H 2.811477 0.000000 8 H 4.091359 1.804523 0.000000 9 H 1.079944 3.849476 5.170280 0.000000 10 H 1.081071 2.236275 3.849477 1.804522 0.000000 11 C 3.061312 3.417714 4.388215 3.519508 2.951517 12 C 3.656421 2.951265 3.520067 4.387505 3.417413 13 H 3.003677 4.033176 4.867950 3.267790 3.261542 14 H 3.163481 3.694744 4.986330 3.436091 2.829418 15 H 4.196140 2.829050 3.436827 4.985391 3.694119 16 H 4.074581 3.260916 3.267906 4.867423 4.032843 11 12 13 14 15 11 C 0.000000 12 C 1.327668 0.000000 13 H 1.081808 2.124276 0.000000 14 H 1.080964 2.125901 1.803961 0.000000 15 H 2.125901 1.080964 3.099681 2.523956 0.000000 16 H 2.124276 1.081808 2.517376 3.099681 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800107 2.4780989 1.7839630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9932109450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727841594766E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613357 -0.000004228 0.000105583 2 6 0.000613464 -0.000000098 0.000105555 3 1 0.000054737 0.000000105 0.000011680 4 1 0.000054708 -0.000000482 0.000011649 5 6 0.000608884 -0.000011220 0.000116152 6 6 0.000609709 0.000006814 0.000116444 7 1 0.000047659 -0.000001618 0.000007677 8 1 0.000055733 -0.000001353 0.000013807 9 1 0.000055819 0.000000952 0.000013826 10 1 0.000047771 0.000001265 0.000007738 11 6 -0.001178982 -0.000014163 -0.000219104 12 6 -0.001179111 0.000022586 -0.000219058 13 1 -0.000062779 0.000011288 0.000026595 14 1 -0.000138989 0.000010778 -0.000062563 15 1 -0.000139090 -0.000009820 -0.000062569 16 1 -0.000062890 -0.000010806 0.000026588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179111 RMS 0.000306029 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 = 0.011405070 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.05304 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352865 0.729430 -0.254918 2 6 0 1.347607 -0.738750 -0.254732 3 1 0 1.895313 1.178041 -1.092817 4 1 0 1.886653 -1.191448 -1.092628 5 6 0 0.763060 1.503390 0.660009 6 6 0 0.752472 -1.508233 0.660520 7 1 0 0.212008 1.117486 1.506254 8 1 0 0.788104 2.582454 0.624117 9 1 0 0.769781 -2.587458 0.624901 10 1 0 0.204380 -1.118178 1.506784 11 6 0 -2.014659 -0.657059 -0.421873 12 6 0 -2.010087 0.670562 -0.421800 13 1 0 -1.594486 -1.253345 -1.220807 14 1 0 -2.430955 -1.253794 0.377605 15 1 0 -2.422265 1.270063 0.377742 16 1 0 -1.585812 1.264028 -1.220666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 H 1.094338 2.162512 0.000000 4 H 2.162512 1.094338 2.369505 0.000000 5 C 1.335656 2.491112 2.111929 3.405341 0.000000 6 C 2.491111 1.335656 3.405341 2.111930 3.011642 7 H 2.133980 2.799333 3.097152 3.858730 1.081070 8 H 2.127289 3.480778 2.479143 4.289098 1.079951 9 H 3.480778 2.127289 4.289098 2.479143 4.091005 10 H 2.799333 2.133980 3.858730 3.097152 2.811009 11 C 3.645606 3.367409 4.371000 3.994461 3.681540 12 C 3.367604 3.645295 3.994990 4.370546 3.090996 13 H 3.681197 3.139110 4.255198 3.484047 4.085961 14 H 4.318629 3.865572 5.176153 4.561492 4.228895 15 H 3.865767 4.318250 4.562072 5.175693 3.206309 16 H 3.139154 3.680909 3.484533 4.254852 3.018515 6 7 8 9 10 6 C 0.000000 7 H 2.811009 0.000000 8 H 4.091005 1.804490 0.000000 9 H 1.079951 3.848962 5.169945 0.000000 10 H 1.081069 2.235677 3.848962 1.804490 0.000000 11 C 3.090807 3.438710 4.409538 3.546165 2.975985 12 C 3.681073 2.975707 3.546709 4.408849 3.438443 13 H 3.018703 4.039940 4.877892 3.282720 3.270159 14 H 3.206086 3.725865 5.013972 3.476281 2.870266 15 H 4.228221 2.869880 3.477002 5.013055 3.725278 16 H 4.085568 3.269514 3.282827 4.877385 4.039638 11 12 13 14 15 11 C 0.000000 12 C 1.327629 0.000000 13 H 1.081849 2.124277 0.000000 14 H 1.081000 2.125871 1.804051 0.000000 15 H 2.125871 1.081000 3.099704 2.523872 0.000000 16 H 2.124278 1.081849 2.517388 3.099704 1.804051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816100 2.4348067 1.7613078 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7268881546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000363 0.000001 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726240764501E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.62D-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 0.000551050 -0.000003661 0.000097416 2 6 0.000551065 -0.000000209 0.000097323 3 1 0.000052627 -0.000000125 0.000013374 4 1 0.000052580 -0.000000238 0.000013322 5 6 0.000490280 -0.000007600 0.000069256 6 6 0.000491018 0.000004028 0.000069543 7 1 0.000035266 -0.000000818 0.000001234 8 1 0.000044581 -0.000000943 0.000008771 9 1 0.000044647 0.000000620 0.000008782 10 1 0.000035378 0.000000555 0.000001312 11 6 -0.001002425 -0.000022952 -0.000163327 12 6 -0.001002462 0.000030118 -0.000163282 13 1 -0.000051231 0.000016819 0.000044111 14 1 -0.000120433 0.000016385 -0.000070963 15 1 -0.000120567 -0.000015558 -0.000070973 16 1 -0.000051374 -0.000016420 0.000044101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002462 RMS 0.000259964 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 37 Maximum DWI gradient std dev = 0.020391532 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.31423 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364286 0.729396 -0.252825 2 6 0 1.359026 -0.738796 -0.252641 3 1 0 1.908864 1.178038 -1.089332 4 1 0 1.900186 -1.191538 -1.089157 5 6 0 0.772783 1.503210 0.661072 6 6 0 0.762211 -1.508124 0.661589 7 1 0 0.219202 1.117238 1.505639 8 1 0 0.798578 2.582287 0.625844 9 1 0 0.780269 -2.587367 0.626630 10 1 0 0.211607 -1.117984 1.506189 11 6 0 -2.035014 -0.656969 -0.424921 12 6 0 -2.030446 0.670619 -0.424847 13 1 0 -1.601149 -1.253307 -1.216547 14 1 0 -2.464969 -1.253641 0.367411 15 1 0 -2.456288 1.270147 0.367550 16 1 0 -1.592484 1.264045 -1.216406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 H 1.094344 2.162551 0.000000 4 H 2.162551 1.094344 2.369592 0.000000 5 C 1.335616 2.491013 2.111949 3.405291 0.000000 6 C 2.491012 1.335616 3.405291 2.111949 3.011353 7 H 2.133971 2.799216 3.097181 3.858642 1.081075 8 H 2.127273 3.480723 2.479209 4.289117 1.079960 9 H 3.480723 2.127273 4.289117 2.479209 4.090729 10 H 2.799216 2.133972 3.858643 3.097181 2.810659 11 C 3.675169 3.399395 4.400326 4.026509 3.705332 12 C 3.399595 3.674864 4.027055 4.399864 3.119378 13 H 3.695088 3.155388 4.271746 3.504196 4.093824 14 H 4.356641 3.908001 5.212061 4.602177 4.262571 15 H 3.908204 4.356273 4.602775 5.211598 3.250750 16 H 3.155443 3.694811 3.504708 4.271396 3.029292 6 7 8 9 10 6 C 0.000000 7 H 2.810659 0.000000 8 H 4.090729 1.804463 0.000000 9 H 1.079960 3.848577 5.169686 0.000000 10 H 1.081074 2.235235 3.848578 1.804462 0.000000 11 C 3.119204 3.457797 4.430139 3.571836 2.998171 12 C 3.704888 2.997859 3.572366 4.429468 3.457572 13 H 3.029488 4.042704 4.885169 3.293656 3.273788 14 H 3.250537 3.757846 5.043002 3.518179 2.911920 15 H 4.261923 2.911507 3.518889 5.042106 3.757305 16 H 4.093455 3.273116 3.293755 4.884681 4.042441 11 12 13 14 15 11 C 0.000000 12 C 1.327596 0.000000 13 H 1.081911 2.124282 0.000000 14 H 1.081050 2.125855 1.804193 0.000000 15 H 2.125855 1.081050 3.099750 2.523804 0.000000 16 H 2.124283 1.081911 2.517367 3.099750 1.804193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842442 2.3931150 1.7390419 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4694853684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000112 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724868702808E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.57D-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 0.000495611 -0.000002150 0.000090330 2 6 0.000495536 -0.000001306 0.000090169 3 1 0.000050061 -0.000000473 0.000015357 4 1 0.000050005 0.000000123 0.000015276 5 6 0.000392402 -0.000006149 0.000030154 6 6 0.000393079 0.000003257 0.000030445 7 1 0.000025353 -0.000000100 -0.000004854 8 1 0.000035520 -0.000000734 0.000004843 9 1 0.000035570 0.000000473 0.000004847 10 1 0.000025460 -0.000000087 -0.000004751 11 6 -0.000853170 -0.000036337 -0.000116685 12 6 -0.000853085 0.000042440 -0.000116637 13 1 -0.000045093 0.000025529 0.000067430 14 1 -0.000100885 0.000025230 -0.000086662 15 1 -0.000101075 -0.000024541 -0.000086676 16 1 -0.000045289 -0.000025175 0.000067414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853170 RMS 0.000221940 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 = 0.036493972 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.57538 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376186 0.729359 -0.250607 2 6 0 1.370923 -0.738843 -0.250427 3 1 0 1.923960 1.178016 -1.085027 4 1 0 1.915257 -1.191619 -1.084874 5 6 0 0.781737 1.503066 0.661420 6 6 0 0.771182 -1.508046 0.661945 7 1 0 0.224642 1.117057 1.503673 8 1 0 0.808222 2.582154 0.626784 9 1 0 0.789925 -2.587304 0.627571 10 1 0 0.217088 -1.117848 1.504247 11 6 0 -2.055041 -0.656884 -0.427364 12 6 0 -2.050477 0.670676 -0.427290 13 1 0 -1.604409 -1.253262 -1.209662 14 1 0 -2.501797 -1.253488 0.355766 15 1 0 -2.493123 1.270251 0.355905 16 1 0 -1.595752 1.264030 -1.209519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 H 1.094353 2.162581 0.000000 4 H 2.162581 1.094352 2.369651 0.000000 5 C 1.335584 2.490936 2.111968 3.405252 0.000000 6 C 2.490935 1.335584 3.405251 2.111968 3.011130 7 H 2.133978 2.799141 3.097220 3.858593 1.081087 8 H 2.127263 3.480683 2.479269 4.289133 1.079968 9 H 3.480683 2.127263 4.289133 2.479269 4.090519 10 H 2.799141 2.133978 3.858594 3.097219 2.810405 11 C 3.704893 3.431509 4.430782 4.059745 3.728022 12 C 3.431717 3.704592 4.060316 4.430306 3.146363 13 H 3.706011 3.168179 4.286728 3.522417 4.097803 14 H 4.397513 3.953515 5.251231 4.646465 4.298094 15 H 3.953729 4.397152 4.647087 5.250759 3.297310 16 H 3.168249 3.705741 3.522964 4.286367 3.034800 6 7 8 9 10 6 C 0.000000 7 H 2.810405 0.000000 8 H 4.090519 1.804441 0.000000 9 H 1.079969 3.848298 5.169491 0.000000 10 H 1.081086 2.234918 3.848298 1.804440 0.000000 11 C 3.146206 3.474583 4.449817 3.596282 3.017646 12 C 3.727603 3.017291 3.596801 4.449163 3.474407 13 H 3.035005 4.040548 4.889145 3.299685 3.271313 14 H 3.297110 3.790864 5.073640 3.562074 2.954614 15 H 4.297474 2.954165 3.562772 5.072764 3.790376 16 H 4.097458 3.270604 3.299781 4.888674 4.040330 11 12 13 14 15 11 C 0.000000 12 C 1.327568 0.000000 13 H 1.082001 2.124293 0.000000 14 H 1.081120 2.125858 1.804402 0.000000 15 H 2.125858 1.081120 3.099828 2.523754 0.000000 16 H 2.124294 1.082001 2.517307 3.099828 1.804402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880807 2.3532918 1.7173231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2236261705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723681080839E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-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 0.000446881 0.000000484 0.000084846 2 6 0.000446710 -0.000003561 0.000084606 3 1 0.000047040 -0.000000978 0.000017887 4 1 0.000046979 0.000000642 0.000017765 5 6 0.000312598 -0.000006950 -0.000002997 6 6 0.000313246 0.000004601 -0.000002685 7 1 0.000017800 0.000000598 -0.000010900 8 1 0.000028187 -0.000000717 0.000001778 9 1 0.000028223 0.000000504 0.000001772 10 1 0.000017899 -0.000000725 -0.000010759 11 6 -0.000728316 -0.000056482 -0.000077731 12 6 -0.000728070 0.000061694 -0.000077683 13 1 -0.000046353 0.000038859 0.000099193 14 1 -0.000077956 0.000038762 -0.000112122 15 1 -0.000078233 -0.000038231 -0.000112141 16 1 -0.000046634 -0.000038499 0.000099172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728316 RMS 0.000191702 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 = 0.064109829 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 7.83650 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388466 0.729319 -0.248292 2 6 0 1.383196 -0.738889 -0.248119 3 1 0 1.940539 1.177979 -1.079889 4 1 0 1.931798 -1.191695 -1.079765 5 6 0 0.789802 1.502951 0.661001 6 6 0 0.779265 -1.507989 0.661534 7 1 0 0.228156 1.116929 1.500247 8 1 0 0.816939 2.582049 0.626914 9 1 0 0.798650 -2.587263 0.627698 10 1 0 0.220654 -1.117750 1.500854 11 6 0 -2.074530 -0.656802 -0.429128 12 6 0 -2.069970 0.670734 -0.429053 13 1 0 -1.603603 -1.253209 -1.199535 14 1 0 -2.541656 -1.253335 0.342213 15 1 0 -2.532990 1.270375 0.342354 16 1 0 -1.594955 1.263980 -1.199392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 H 1.094364 2.162604 0.000000 4 H 2.162604 1.094364 2.369690 0.000000 5 C 1.335559 2.490876 2.111989 3.405222 0.000000 6 C 2.490875 1.335559 3.405222 2.111989 3.010958 7 H 2.133998 2.799100 3.097270 3.858575 1.081107 8 H 2.127260 3.480656 2.479328 4.289150 1.079978 9 H 3.480655 2.127260 4.289150 2.479328 4.090359 10 H 2.799100 2.133998 3.858576 3.097269 2.810223 11 C 3.734485 3.463434 4.462139 4.093910 3.749308 12 C 3.463652 3.734184 4.094517 4.461638 3.171608 13 H 3.713188 3.176585 4.299527 3.537964 4.097121 14 H 4.441337 4.002201 5.293744 4.694423 4.335591 15 H 4.002427 4.440982 4.695080 5.293254 3.346128 16 H 3.176673 3.712922 3.538558 4.299143 3.034012 6 7 8 9 10 6 C 0.000000 7 H 2.810223 0.000000 8 H 4.090359 1.804426 0.000000 9 H 1.079978 3.848096 5.169345 0.000000 10 H 1.081106 2.234692 3.848096 1.804425 0.000000 11 C 3.171468 3.488692 4.468330 3.619217 3.034003 12 C 3.748914 3.033591 3.619729 4.467690 3.488578 13 H 3.034230 4.032582 4.889187 3.299895 3.261651 14 H 3.345942 3.825056 5.106015 3.608117 2.998531 15 H 4.334999 2.998031 3.608807 5.105156 3.824633 16 H 4.096801 3.260890 3.299990 4.888729 4.032418 11 12 13 14 15 11 C 0.000000 12 C 1.327543 0.000000 13 H 1.082128 2.124311 0.000000 14 H 1.081215 2.125883 1.804697 0.000000 15 H 2.125883 1.081215 3.099945 2.523725 0.000000 16 H 2.124311 1.082128 2.517204 3.099945 1.804697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932852 2.3156689 1.6963506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9925015409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000414 0.000001 -0.000046 Rot= 1.000000 0.000001 0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722637215267E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=9.47D-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 0.000404605 0.000004268 0.000081311 2 6 0.000404326 -0.000006994 0.000080971 3 1 0.000043588 -0.000001669 0.000021104 4 1 0.000043530 0.000001343 0.000020921 5 6 0.000248677 -0.000009790 -0.000031592 6 6 0.000249323 0.000007855 -0.000031246 7 1 0.000012455 0.000001340 -0.000017079 8 1 0.000022302 -0.000000860 -0.000000630 9 1 0.000022329 0.000000683 -0.000000647 10 1 0.000012538 -0.000001417 -0.000016876 11 6 -0.000625358 -0.000085473 -0.000045317 12 6 -0.000624897 0.000089950 -0.000045268 13 1 -0.000057528 0.000058211 0.000141605 14 1 -0.000048774 0.000058371 -0.000149404 15 1 -0.000049181 -0.000058040 -0.000149427 16 1 -0.000057935 -0.000057778 0.000141576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625358 RMS 0.000169798 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105662305 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.09757 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400976 0.729279 -0.245912 2 6 0 1.395695 -0.738936 -0.245750 3 1 0 1.958410 1.177929 -1.073948 4 1 0 1.949614 -1.191767 -1.073868 5 6 0 0.796878 1.502858 0.659796 6 6 0 0.786362 -1.507950 0.660339 7 1 0 0.229672 1.116840 1.495332 8 1 0 0.824647 2.581967 0.626237 9 1 0 0.806362 -2.587238 0.627015 10 1 0 0.222236 -1.117678 1.495984 11 6 0 -2.093242 -0.656724 -0.430165 12 6 0 -2.088686 0.670790 -0.430089 13 1 0 -1.598305 -1.253147 -1.185597 14 1 0 -2.584480 -1.253182 0.326285 15 1 0 -2.575822 1.270520 0.326426 16 1 0 -1.589664 1.263888 -1.185453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 H 1.094378 2.162621 0.000000 4 H 2.162621 1.094377 2.369713 0.000000 5 C 1.335540 2.490830 2.112014 3.405201 0.000000 6 C 2.490829 1.335540 3.405201 2.112013 3.010826 7 H 2.134031 2.799085 3.097332 3.858582 1.081135 8 H 2.127264 3.480639 2.479388 4.289169 1.079988 9 H 3.480639 2.127264 4.289169 2.479388 4.090238 10 H 2.799085 2.134031 3.858583 3.097331 2.810095 11 C 3.763577 3.494774 4.494029 4.128596 3.768900 12 C 3.495008 3.763272 4.129253 4.493488 3.194787 13 H 3.716006 3.179899 4.309619 3.550208 4.091202 14 H 4.487919 4.053821 5.339363 4.745756 4.374993 15 H 4.054063 4.487565 4.746459 5.338843 3.397090 16 H 3.180011 3.715739 3.550867 4.309198 3.026158 6 7 8 9 10 6 C 0.000000 7 H 2.810095 0.000000 8 H 4.090238 1.804417 0.000000 9 H 1.079988 3.847952 5.169237 0.000000 10 H 1.081134 2.234530 3.847952 1.804415 0.000000 11 C 3.194668 3.499856 4.485441 3.640360 3.046960 12 C 3.768533 3.046471 3.640870 4.484810 3.499819 13 H 3.026390 4.018173 4.884827 3.293597 3.244009 14 H 3.396921 3.860456 5.140086 3.656221 3.043716 15 H 4.374433 3.043148 3.656907 5.139243 3.860114 16 H 4.090908 3.243179 3.293698 4.884379 4.018077 11 12 13 14 15 11 C 0.000000 12 C 1.327522 0.000000 13 H 1.082295 2.124336 0.000000 14 H 1.081338 2.125931 1.805084 0.000000 15 H 2.125931 1.081338 3.100105 2.523717 0.000000 16 H 2.124336 1.082295 2.517051 3.100105 1.805084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999766 2.2805846 1.6763387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7794073934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000421 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721700028409E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=4.90D-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 0.000368480 0.000008987 0.000079693 2 6 0.000368074 -0.000011385 0.000079227 3 1 0.000039820 -0.000002516 0.000024902 4 1 0.000039773 0.000002193 0.000024627 5 6 0.000198699 -0.000014178 -0.000056389 6 6 0.000199371 0.000012539 -0.000055981 7 1 0.000009053 0.000002135 -0.000023299 8 1 0.000017664 -0.000001116 -0.000002523 9 1 0.000017678 0.000000968 -0.000002556 10 1 0.000009116 -0.000002169 -0.000023009 11 6 -0.000542007 -0.000124013 -0.000018592 12 6 -0.000541271 0.000127893 -0.000018544 13 1 -0.000080763 0.000084056 0.000194592 14 1 -0.000010882 0.000084507 -0.000198336 15 1 -0.000011463 -0.000084436 -0.000198368 16 1 -0.000081342 -0.000083466 0.000194554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542007 RMS 0.000157557 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.168909575 at pt 188 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 8.35863 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413529 0.729237 -0.243505 2 6 0 1.408231 -0.738982 -0.243357 3 1 0 1.977259 1.177870 -1.067297 4 1 0 1.968384 -1.191837 -1.067278 5 6 0 0.802932 1.502784 0.657841 6 6 0 0.792439 -1.507922 0.658396 7 1 0 0.229279 1.116782 1.489017 8 1 0 0.831322 2.581904 0.624800 9 1 0 0.813034 -2.587225 0.625569 10 1 0 0.221930 -1.117625 1.489729 11 6 0 -2.110974 -0.656652 -0.430476 12 6 0 -2.106422 0.670845 -0.430401 13 1 0 -1.588544 -1.253075 -1.167460 14 1 0 -2.629814 -1.253031 0.307589 15 1 0 -2.621163 1.270684 0.307730 16 1 0 -1.579913 1.263755 -1.167316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 H 1.094393 2.162636 0.000000 4 H 2.162635 1.094392 2.369724 0.000000 5 C 1.335525 2.490795 2.112040 3.405187 0.000000 6 C 2.490795 1.335525 3.405186 2.112039 3.010725 7 H 2.134074 2.799091 3.097403 3.858608 1.081170 8 H 2.127274 3.480633 2.479450 4.289191 1.079998 9 H 3.480633 2.127274 4.289191 2.479450 4.090149 10 H 2.799091 2.134073 3.858609 3.097401 2.810009 11 C 3.791803 3.525138 4.525998 4.163304 3.786614 12 C 3.525393 3.791488 4.164031 4.525399 3.215701 13 H 3.714256 3.177880 4.316767 3.558866 4.079907 14 H 4.536708 4.107749 5.387459 4.799732 4.415987 15 H 4.108013 4.536350 4.800500 5.386891 3.449765 16 H 3.178023 3.713982 3.559613 4.316289 3.011027 6 7 8 9 10 6 C 0.000000 7 H 2.810009 0.000000 8 H 4.090149 1.804413 0.000000 9 H 1.079999 3.847854 5.169161 0.000000 10 H 1.081169 2.234420 3.847853 1.804411 0.000000 11 C 3.215604 3.508035 4.500995 3.659531 3.056489 12 C 3.786278 3.055900 3.660046 4.500368 3.508097 13 H 3.011275 3.997196 4.875963 3.280623 3.218201 14 H 3.449616 3.896948 5.175598 3.705994 3.090022 15 H 4.415461 3.089361 3.706681 5.174765 3.896706 16 H 4.079641 3.217279 3.280739 4.875518 3.997186 11 12 13 14 15 11 C 0.000000 12 C 1.327504 0.000000 13 H 1.082496 2.124363 0.000000 14 H 1.081482 2.125997 1.805550 0.000000 15 H 2.125997 1.081482 3.100298 2.523729 0.000000 16 H 2.124364 1.082496 2.516845 3.100298 1.805550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081790 2.2482696 1.6574607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5868360219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720837012873E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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=6.00D-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 0.000338155 0.000014056 0.000079496 2 6 0.000337605 -0.000016133 0.000078862 3 1 0.000035964 -0.000003417 0.000028847 4 1 0.000035946 0.000003085 0.000028447 5 6 0.000160813 -0.000019275 -0.000077380 6 6 0.000161528 0.000017822 -0.000076890 7 1 0.000007210 0.000002921 -0.000029120 8 1 0.000014074 -0.000001420 -0.000004008 9 1 0.000014083 0.000001287 -0.000004059 10 1 0.000007232 -0.000002912 -0.000028703 11 6 -0.000476018 -0.000169814 0.000002990 12 6 -0.000474969 0.000173220 0.000003033 13 1 -0.000116207 0.000114845 0.000253851 14 1 0.000036183 0.000115608 -0.000254560 15 1 0.000035393 -0.000115859 -0.000254603 16 1 -0.000116990 -0.000114012 0.000253798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476018 RMS 0.000155764 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 = 0.000000389 at pt 19 Maximum DWI gradient std dev = 0.247501889 at pt 183 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.61969 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425955 0.729196 -0.241100 2 6 0 1.420633 -0.739028 -0.240972 3 1 0 1.996694 1.177806 -1.060085 4 1 0 1.987715 -1.191904 -1.060148 5 6 0 0.808033 1.502728 0.655237 6 6 0 0.797566 -1.507904 0.655807 7 1 0 0.227263 1.116753 1.481521 8 1 0 0.837031 2.581858 0.622709 9 1 0 0.818734 -2.587222 0.623462 10 1 0 0.220022 -1.117589 1.482311 11 6 0 -2.127633 -0.656584 -0.430135 12 6 0 -2.123085 0.670897 -0.430060 13 1 0 -1.574936 -1.252990 -1.145047 14 1 0 -2.676854 -1.252882 0.285902 15 1 0 -2.668211 1.270863 0.286041 16 1 0 -1.566313 1.263582 -1.144905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 H 1.094409 2.162647 0.000000 4 H 2.162647 1.094408 2.369727 0.000000 5 C 1.335514 2.490770 2.112065 3.405178 0.000000 6 C 2.490770 1.335514 3.405177 2.112064 3.010650 7 H 2.134124 2.799114 3.097479 3.858649 1.081210 8 H 2.127287 3.480635 2.479511 4.289214 1.080010 9 H 3.480635 2.127287 4.289214 2.479511 4.090087 10 H 2.799114 2.134123 3.858650 3.097477 2.809959 11 C 3.818915 3.554261 4.557619 4.197568 3.802472 12 C 3.554545 3.818583 4.198389 4.556941 3.234388 13 H 3.708305 3.170952 4.321171 3.564186 4.063685 14 H 4.586874 4.163057 5.437093 4.855283 4.458052 15 H 4.163349 4.586507 4.856136 5.436460 3.503475 16 H 3.171136 3.708017 3.565049 4.320615 2.989184 6 7 8 9 10 6 C 0.000000 7 H 2.809960 0.000000 8 H 4.090086 1.804414 0.000000 9 H 1.080010 3.847796 5.169113 0.000000 10 H 1.081209 2.234354 3.847795 1.804411 0.000000 11 C 3.234316 3.513501 4.514999 3.676752 3.062917 12 C 3.802168 3.062200 3.677280 4.514371 3.513687 13 H 2.989451 3.970196 4.862983 3.261511 3.184842 14 H 3.503350 3.934282 5.212107 3.756800 3.137131 15 H 4.457565 3.136350 3.757496 5.211282 3.934165 16 H 4.063450 3.183801 3.261652 4.862537 3.970294 11 12 13 14 15 11 C 0.000000 12 C 1.327488 0.000000 13 H 1.082716 2.124385 0.000000 14 H 1.081630 2.126073 1.806056 0.000000 15 H 2.126073 1.081630 3.100500 2.523761 0.000000 16 H 2.124386 1.082716 2.516587 3.100500 1.806056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0177917 2.2187177 1.6397782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4154073632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720022060482E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000313099 0.000018663 0.000079860 2 6 0.000312403 -0.000020439 0.000079027 3 1 0.000032345 -0.000004221 0.000032294 4 1 0.000032362 0.000003870 0.000031744 5 6 0.000133226 -0.000024026 -0.000093955 6 6 0.000133992 0.000022668 -0.000093362 7 1 0.000006412 0.000003583 -0.000033872 8 1 0.000011406 -0.000001692 -0.000005129 9 1 0.000011410 0.000001568 -0.000005201 10 1 0.000006385 -0.000003534 -0.000033310 11 6 -0.000425112 -0.000217304 0.000019704 12 6 -0.000423756 0.000220341 0.000019735 13 1 -0.000160809 0.000146799 0.000310917 14 1 0.000089722 0.000147904 -0.000309616 15 1 0.000088718 -0.000148528 -0.000309677 16 1 -0.000161801 -0.000145652 0.000310840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425112 RMS 0.000162453 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 = 0.000000559 at pt 19 Maximum DWI gradient std dev = 0.332187257 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.88080 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438144 0.729157 -0.238716 2 6 0 1.432790 -0.739073 -0.238615 3 1 0 2.016350 1.177738 -1.052483 4 1 0 2.007238 -1.191968 -1.052652 5 6 0 0.812355 1.502685 0.652134 6 6 0 0.801917 -1.507895 0.652722 7 1 0 0.224056 1.116749 1.473149 8 1 0 0.841946 2.581827 0.620107 9 1 0 0.823631 -2.587229 0.620838 10 1 0 0.216949 -1.117570 1.474039 11 6 0 -2.143293 -0.656520 -0.429271 12 6 0 -2.138750 0.670945 -0.429199 13 1 0 -1.558607 -1.252892 -1.118638 14 1 0 -2.724618 -1.252739 0.261230 15 1 0 -2.715984 1.271053 0.261365 16 1 0 -1.549996 1.263376 -1.118502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468239 0.000000 3 H 1.094424 2.162657 0.000000 4 H 2.162656 1.094423 2.369724 0.000000 5 C 1.335504 2.490753 2.112088 3.405172 0.000000 6 C 2.490753 1.335504 3.405172 2.112086 3.010599 7 H 2.134179 2.799151 3.097556 3.858703 1.081253 8 H 2.127303 3.480643 2.479567 4.289238 1.080023 9 H 3.480643 2.127303 4.289237 2.479566 4.090050 10 H 2.799151 2.134177 3.858704 3.097553 2.809942 11 C 3.844880 3.582113 4.588629 4.231101 3.816734 12 C 3.582435 3.844525 4.232041 4.587849 3.251168 13 H 3.699094 3.160207 4.323500 3.566975 4.043550 14 H 4.637505 4.218737 5.487243 4.911257 4.500594 15 H 4.219066 4.637124 4.912219 5.486524 3.557461 16 H 3.160442 3.698786 3.567985 4.322842 2.961945 6 7 8 9 10 6 C 0.000000 7 H 2.809944 0.000000 8 H 4.090049 1.804418 0.000000 9 H 1.080023 3.847776 5.169089 0.000000 10 H 1.081251 2.234331 3.847774 1.804414 0.000000 11 C 3.251124 3.516821 4.527664 3.692290 3.066903 12 C 3.816467 3.066027 3.692840 4.527028 3.517161 13 H 2.962232 3.938331 4.846748 3.237482 3.145295 14 H 3.557362 3.972141 5.249102 3.807920 3.184649 15 H 4.500150 3.183720 3.808635 5.248280 3.972178 16 H 4.043350 3.144108 3.237664 4.846294 3.938562 11 12 13 14 15 11 C 0.000000 12 C 1.327473 0.000000 13 H 1.082932 2.124392 0.000000 14 H 1.081762 2.126146 1.806549 0.000000 15 H 2.126146 1.081762 3.100682 2.523807 0.000000 16 H 2.124392 1.082933 2.516283 3.100683 1.806550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0285970 2.1916183 1.6231974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2632267619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 0.000333 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719237438710E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-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=1.56D-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 0.000292495 0.000022124 0.000079969 2 6 0.000291642 -0.000023614 0.000078903 3 1 0.000029180 -0.000004802 0.000034678 4 1 0.000029236 0.000004422 0.000033954 5 6 0.000114381 -0.000027567 -0.000105294 6 6 0.000115202 0.000026229 -0.000104583 7 1 0.000006246 0.000004029 -0.000036979 8 1 0.000009538 -0.000001875 -0.000005899 9 1 0.000009535 0.000001753 -0.000005998 10 1 0.000006165 -0.000003938 -0.000036248 11 6 -0.000387020 -0.000259447 0.000031592 12 6 -0.000385420 0.000262206 0.000031600 13 1 -0.000208765 0.000175119 0.000356130 14 1 0.000144353 0.000176646 -0.000353875 15 1 0.000143165 -0.000177664 -0.000353964 16 1 -0.000209933 -0.000173621 0.000356015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387020 RMS 0.000172863 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 = 0.000000714 at pt 19 Maximum DWI gradient std dev = 0.419250949 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 1.437779 0.729159 -0.238840 2 6 0 1.432426 -0.739072 -0.238739 3 1 0 2.015677 1.177742 -1.052775 4 1 0 2.006569 -1.191969 -1.052942 5 6 0 0.812305 1.502683 0.652186 6 6 0 0.801867 -1.507893 0.652774 7 1 0 0.224340 1.116746 1.473390 8 1 0 0.841868 2.581827 0.620148 9 1 0 0.823553 -2.587228 0.620879 10 1 0 0.217228 -1.117569 1.474278 11 6 0 -2.142904 -0.656522 -0.429208 12 6 0 -2.138361 0.670945 -0.429135 13 1 0 -1.557260 -1.252875 -1.116581 14 1 0 -2.725190 -1.252728 0.259287 15 1 0 -2.716556 1.271046 0.259422 16 1 0 -1.548649 1.263350 -1.116445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 H 1.094387 2.162640 0.000000 4 H 2.162641 1.094387 2.369728 0.000000 5 C 1.335472 2.490736 2.112009 3.405125 0.000000 6 C 2.490735 1.335472 3.405124 2.112009 3.010594 7 H 2.134102 2.799092 3.097437 3.858608 1.081215 8 H 2.127286 3.480634 2.479506 4.289206 1.080023 9 H 3.480634 2.127286 4.289204 2.479506 4.090046 10 H 2.799093 2.134102 3.858609 3.097437 2.809924 11 C 3.844170 3.581351 4.587718 4.230115 3.816391 12 C 3.581672 3.843816 4.231052 4.586941 3.250765 13 H 3.697181 3.157977 4.321788 3.564918 4.041841 14 H 4.637490 4.218725 5.486758 4.910721 4.501170 15 H 4.219053 4.637110 4.911679 5.486042 3.558199 16 H 3.158212 3.696873 3.565923 4.321135 2.959635 6 7 8 9 10 6 C 0.000000 7 H 2.809925 0.000000 8 H 4.090045 1.804390 0.000000 9 H 1.080024 3.847760 5.169087 0.000000 10 H 1.081214 2.234327 3.847758 1.804388 0.000000 11 C 3.250721 3.516846 4.527352 3.691906 3.066927 12 C 3.816124 3.066056 3.692456 4.526715 3.517181 13 H 2.959920 3.936642 4.845305 3.235357 3.143193 14 H 3.558099 3.973434 5.249565 3.808571 3.186266 15 H 4.500725 3.185341 3.809285 5.248743 3.973468 16 H 4.041640 3.142010 3.235538 4.844852 3.936870 11 12 13 14 15 11 C 0.000000 12 C 1.327475 0.000000 13 H 1.082173 2.123992 0.000000 14 H 1.080992 2.125749 1.804736 0.000000 15 H 2.125749 1.080992 3.099602 2.523789 0.000000 16 H 2.123993 1.082173 2.516240 3.099603 1.804737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288030 2.1923927 1.6235916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2745068493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719222643536E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000307104 -0.000000936 0.000059958 2 6 0.000306191 -0.000001186 0.000059185 3 1 0.000041914 -0.000000161 0.000016505 4 1 0.000041597 -0.000000121 0.000016247 5 6 0.000103691 -0.000000943 -0.000083909 6 6 0.000104490 0.000000127 -0.000083419 7 1 -0.000007471 0.000000038 -0.000018574 8 1 0.000009939 -0.000000051 -0.000006000 9 1 0.000009890 -0.000000025 -0.000006056 10 1 -0.000007157 -0.000000002 -0.000018335 11 6 -0.000389325 0.000001080 0.000027677 12 6 -0.000389468 0.000001709 0.000027578 13 1 0.000037600 0.000000641 0.000063584 14 1 -0.000103268 0.000000716 -0.000058995 15 1 -0.000103293 0.000000005 -0.000059011 16 1 0.000037569 -0.000000891 0.000063566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389468 RMS 0.000109916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000121 Magnitude of corrector gradient = 0.0007630071 Magnitude of analytic gradient = 0.0007615206 Magnitude of difference = 0.0000048164 Angle between gradients (degrees)= 0.3444 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000895 at pt 63 Maximum DWI gradient std dev = 0.691916480 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.14195 # 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 1.450081 0.729119 -0.236364 2 6 0 1.444686 -0.739117 -0.236298 3 1 0 2.035946 1.177668 -1.044674 4 1 0 2.026665 -1.192030 -1.044978 5 6 0 0.816171 1.502655 0.648705 6 6 0 0.805768 -1.507896 0.649314 7 1 0 0.220201 1.116771 1.464249 8 1 0 0.846333 2.581810 0.617159 9 1 0 0.827989 -2.587246 0.617859 10 1 0 0.213257 -1.117573 1.465263 11 6 0 -2.158208 -0.656460 -0.428045 12 6 0 -2.153672 0.670991 -0.427978 13 1 0 -1.541060 -1.252783 -1.088834 14 1 0 -2.772122 -1.252602 0.233846 15 1 0 -2.763500 1.271249 0.233970 16 1 0 -1.532464 1.263150 -1.088710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 H 1.094439 2.162666 0.000000 4 H 2.162665 1.094438 2.369716 0.000000 5 C 1.335495 2.490744 2.112107 3.405171 0.000000 6 C 2.490743 1.335494 3.405170 2.112105 3.010569 7 H 2.134236 2.799204 3.097633 3.858769 1.081296 8 H 2.127317 3.480657 2.479614 4.289261 1.080037 9 H 3.480657 2.127318 4.289260 2.479613 4.090035 10 H 2.799203 2.134234 3.858770 3.097629 2.809959 11 C 3.869925 3.608940 4.619003 4.263873 3.829896 12 C 3.609312 3.869539 4.264966 4.618090 3.266631 13 H 3.688031 3.147277 4.324814 3.568512 4.020948 14 H 4.687784 4.273894 5.536998 4.966631 4.543061 15 H 4.274271 4.687383 4.967733 5.536167 3.611039 16 H 3.147580 3.687696 3.569706 4.324029 2.931222 6 7 8 9 10 6 C 0.000000 7 H 2.809961 0.000000 8 H 4.090034 1.804423 0.000000 9 H 1.080037 3.847794 5.169089 0.000000 10 H 1.081293 2.234354 3.847791 1.804419 0.000000 11 C 3.266619 3.518799 4.539395 3.706646 3.069379 12 C 3.829672 3.068308 3.707232 4.538743 3.519329 13 H 2.931526 3.903211 4.828475 3.210294 3.101504 14 H 3.610967 4.010214 5.286101 3.858697 3.232199 15 H 4.542668 3.231087 3.859443 5.285277 4.010441 16 H 4.020790 3.100139 3.210534 4.828009 3.903609 11 12 13 14 15 11 C 0.000000 12 C 1.327459 0.000000 13 H 1.083105 2.124367 0.000000 14 H 1.081839 2.126195 1.806930 0.000000 15 H 2.126195 1.081839 3.100792 2.523866 0.000000 16 H 2.124367 1.083105 2.515948 3.100792 1.806930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0402863 2.1663686 1.6074664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1259348836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718474205856E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-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 0.000274937 0.000024440 0.000079534 2 6 0.000273912 -0.000025641 0.000078188 3 1 0.000026343 -0.000005157 0.000035903 4 1 0.000026446 0.000004735 0.000034972 5 6 0.000103179 -0.000029841 -0.000111007 6 6 0.000104052 0.000028450 -0.000110161 7 1 0.000006630 0.000004264 -0.000038383 8 1 0.000008370 -0.000001979 -0.000006308 9 1 0.000008358 0.000001853 -0.000006439 10 1 0.000006486 -0.000004128 -0.000037454 11 6 -0.000359453 -0.000283730 0.000038490 12 6 -0.000357771 0.000286284 0.000038456 13 1 -0.000246071 0.000191183 0.000374593 14 1 0.000186587 0.000193249 -0.000372334 15 1 0.000185311 -0.000194601 -0.000372468 16 1 -0.000247316 -0.000189381 0.000374419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374593 RMS 0.000179009 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461501102 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 1.449641 0.729121 -0.236523 2 6 0 1.444247 -0.739116 -0.236456 3 1 0 2.035124 1.177673 -1.045053 4 1 0 2.025850 -1.192030 -1.045354 5 6 0 0.816128 1.502653 0.648781 6 6 0 0.805723 -1.507893 0.649389 7 1 0 0.220567 1.116767 1.464570 8 1 0 0.846257 2.581809 0.617220 9 1 0 0.827915 -2.587244 0.617921 10 1 0 0.213617 -1.117572 1.465581 11 6 0 -2.157755 -0.656462 -0.427973 12 6 0 -2.153219 0.670991 -0.427906 13 1 0 -1.539670 -1.252765 -1.086542 14 1 0 -2.772615 -1.252589 0.231675 15 1 0 -2.763993 1.271240 0.231799 16 1 0 -1.531074 1.263122 -1.086418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 H 1.094399 2.162648 0.000000 4 H 2.162648 1.094399 2.369722 0.000000 5 C 1.335460 2.490724 2.112021 3.405119 0.000000 6 C 2.490724 1.335460 3.405118 2.112021 3.010564 7 H 2.134153 2.799140 3.097504 3.858667 1.081255 8 H 2.127299 3.480647 2.479546 4.289225 1.080038 9 H 3.480646 2.127299 4.289224 2.479547 4.090031 10 H 2.799141 2.134153 3.858668 3.097504 2.809940 11 C 3.869083 3.608037 4.617908 4.262692 3.829511 12 C 3.608408 3.868697 4.263779 4.617002 3.266181 13 H 3.685971 3.144875 4.322950 3.566275 4.019136 14 H 4.687625 4.273725 5.536295 4.965857 4.543612 15 H 4.274099 4.687225 4.966953 5.535469 3.611743 16 H 3.145177 3.685638 3.567461 4.322172 2.928762 6 7 8 9 10 6 C 0.000000 7 H 2.809941 0.000000 8 H 4.090030 1.804394 0.000000 9 H 1.080038 3.847777 5.169086 0.000000 10 H 1.081254 2.234350 3.847775 1.804392 0.000000 11 C 3.266167 3.518875 4.539044 3.706217 3.069458 12 C 3.829287 3.068394 3.706801 4.538393 3.519398 13 H 2.929063 3.901447 4.826946 3.208035 3.099294 14 H 3.611670 4.011610 5.286539 3.859314 3.233935 15 H 4.543218 3.232829 3.860058 5.285716 4.011832 16 H 4.018976 3.097936 3.208274 4.826481 3.901839 11 12 13 14 15 11 C 0.000000 12 C 1.327461 0.000000 13 H 1.082275 2.123930 0.000000 14 H 1.080997 2.125760 1.804951 0.000000 15 H 2.125760 1.080997 3.099611 2.523844 0.000000 16 H 2.123931 1.082276 2.515902 3.099612 1.804952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404685 2.1672482 1.6079248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1385040512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718456754876E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291435 -0.000000834 0.000057597 2 6 0.000290304 -0.000001170 0.000056630 3 1 0.000040250 -0.000000164 0.000016318 4 1 0.000039866 -0.000000106 0.000015999 5 6 0.000091055 -0.000000660 -0.000087154 6 6 0.000091934 -0.000000068 -0.000086594 7 1 -0.000008074 0.000000094 -0.000018768 8 1 0.000008776 -0.000000026 -0.000006358 9 1 0.000008708 -0.000000042 -0.000006432 10 1 -0.000007704 -0.000000054 -0.000018479 11 6 -0.000362030 0.000000784 0.000033338 12 6 -0.000362219 0.000001809 0.000033150 13 1 0.000037692 0.000000796 0.000068676 14 1 -0.000098805 0.000000844 -0.000063268 15 1 -0.000098839 -0.000000152 -0.000063298 16 1 0.000037651 -0.000001050 0.000068642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362219 RMS 0.000103748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000173 Magnitude of corrector gradient = 0.0007209832 Magnitude of analytic gradient = 0.0007187850 Magnitude of difference = 0.0000063599 Angle between gradients (degrees)= 0.4750 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000995 at pt 90 Maximum DWI gradient std dev = 0.764699142 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.40313 # 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 1.461803 0.729083 -0.234032 2 6 0 1.456356 -0.739161 -0.234010 3 1 0 2.055301 1.177599 -1.036791 4 1 0 2.045810 -1.192090 -1.037268 5 6 0 0.819759 1.502636 0.645125 6 6 0 0.809393 -1.507905 0.645758 7 1 0 0.216191 1.116815 1.455147 8 1 0 0.850457 2.581804 0.614031 9 1 0 0.832075 -2.587272 0.614689 10 1 0 0.209448 -1.117597 1.456317 11 6 0 -2.172689 -0.656401 -0.426640 12 6 0 -2.168163 0.671036 -0.426584 13 1 0 -1.523552 -1.252666 -1.056365 14 1 0 -2.818738 -1.252470 0.204094 15 1 0 -2.810134 1.271444 0.204199 16 1 0 -1.514977 1.262914 -1.056262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 H 1.094453 2.162675 0.000000 4 H 2.162674 1.094451 2.369708 0.000000 5 C 1.335485 2.490740 2.112121 3.405171 0.000000 6 C 2.490739 1.335485 3.405170 2.112118 3.010558 7 H 2.134294 2.799269 3.097705 3.858844 1.081336 8 H 2.127329 3.480675 2.479648 4.289281 1.080053 9 H 3.480675 2.127330 4.289280 2.479647 4.090040 10 H 2.799268 2.134292 3.858845 3.097700 2.810006 11 C 3.894380 3.635096 4.648843 4.295994 3.842507 12 C 3.635532 3.893953 4.297279 4.647767 3.281431 13 H 3.676398 3.133656 4.326056 3.569926 3.997231 14 H 4.737250 4.328030 5.585811 5.020802 4.585169 15 H 4.328469 4.736823 5.022083 5.584839 3.663875 16 H 3.134048 3.676033 3.571350 4.325113 2.898823 6 7 8 9 10 6 C 0.000000 7 H 2.810009 0.000000 8 H 4.090038 1.804429 0.000000 9 H 1.080053 3.847849 5.169109 0.000000 10 H 1.081333 2.234422 3.847845 1.804424 0.000000 11 C 3.281450 3.520251 4.550646 3.720381 3.071288 12 C 3.842335 3.069979 3.721018 4.549972 3.521016 13 H 2.899139 3.866373 4.809293 3.181599 3.055340 14 H 3.663830 4.048387 5.322847 3.908800 3.279659 15 H 4.584837 3.278326 3.909595 5.322018 4.048851 16 H 3.997124 3.053762 3.181922 4.808811 3.866979 11 12 13 14 15 11 C 0.000000 12 C 1.327445 0.000000 13 H 1.083266 2.124330 0.000000 14 H 1.081898 2.126236 1.807281 0.000000 15 H 2.126236 1.081898 3.100879 2.523929 0.000000 16 H 2.124330 1.083266 2.515594 3.100878 1.807282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525275 2.1423041 1.5922909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9980191419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000001 0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717734480126E-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 0.000259623 0.000024976 0.000077740 2 6 0.000258411 -0.000025899 0.000076076 3 1 0.000024034 -0.000005177 0.000035480 4 1 0.000024180 0.000004706 0.000034326 5 6 0.000098304 -0.000030133 -0.000110239 6 6 0.000099227 0.000028638 -0.000109249 7 1 0.000007194 0.000004207 -0.000037602 8 1 0.000007813 -0.000001948 -0.000006331 9 1 0.000007790 0.000001812 -0.000006500 10 1 0.000006992 -0.000004026 -0.000036467 11 6 -0.000340446 -0.000301761 0.000040357 12 6 -0.000338781 0.000304172 0.000040257 13 1 -0.000282801 0.000203023 0.000380864 14 1 0.000226921 0.000205768 -0.000379556 15 1 0.000225607 -0.000207476 -0.000379761 16 1 -0.000284069 -0.000200881 0.000380604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380864 RMS 0.000184000 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.510992391 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 1.461302 0.729085 -0.234219 2 6 0 1.455857 -0.739160 -0.234195 3 1 0 2.054359 1.177605 -1.037246 4 1 0 2.044877 -1.192090 -1.037718 5 6 0 0.819718 1.502634 0.645224 6 6 0 0.809351 -1.507903 0.645857 7 1 0 0.216623 1.116812 1.455544 8 1 0 0.850382 2.581804 0.614110 9 1 0 0.832001 -2.587271 0.614769 10 1 0 0.209870 -1.117597 1.456709 11 6 0 -2.172183 -0.656403 -0.426565 12 6 0 -2.167656 0.671035 -0.426508 13 1 0 -1.522139 -1.252648 -1.053854 14 1 0 -2.819152 -1.252456 0.201701 15 1 0 -2.810548 1.271433 0.201805 16 1 0 -1.513565 1.262887 -1.053752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 H 1.094413 2.162656 0.000000 4 H 2.162657 1.094413 2.369713 0.000000 5 C 1.335449 2.490721 2.112034 3.405120 0.000000 6 C 2.490720 1.335449 3.405118 2.112034 3.010554 7 H 2.134211 2.799206 3.097575 3.858743 1.081296 8 H 2.127310 3.480664 2.479579 4.289245 1.080054 9 H 3.480664 2.127311 4.289243 2.479580 4.090037 10 H 2.799206 2.134211 3.858744 3.097575 2.809988 11 C 3.893428 3.634078 4.647598 4.294655 3.842088 12 C 3.634512 3.893004 4.295931 4.646531 3.280940 13 H 3.674233 3.131129 4.324089 3.567567 3.995340 14 H 4.736963 4.327722 5.584917 5.019819 4.585696 15 H 4.328158 4.736538 5.021093 5.583951 3.664547 16 H 3.131518 3.673871 3.568981 4.323156 2.896240 6 7 8 9 10 6 C 0.000000 7 H 2.809991 0.000000 8 H 4.090035 1.804401 0.000000 9 H 1.080054 3.847834 5.169108 0.000000 10 H 1.081295 2.234420 3.847830 1.804398 0.000000 11 C 3.280958 3.520372 4.550262 3.719912 3.071416 12 C 3.841915 3.070118 3.720547 4.549589 3.521129 13 H 2.896553 3.864546 4.807700 3.179230 3.053036 14 H 3.664501 4.049875 5.323261 3.909383 3.281495 15 H 4.585363 3.280173 3.910176 5.322434 4.050330 16 H 3.995232 3.051468 3.179552 4.807219 3.865145 11 12 13 14 15 11 C 0.000000 12 C 1.327446 0.000000 13 H 1.082385 2.123867 0.000000 14 H 1.081002 2.125773 1.805176 0.000000 15 H 2.125773 1.081002 3.099623 2.523903 0.000000 16 H 2.123868 1.082386 2.515549 3.099624 1.805177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526817 2.1432637 1.5927999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0115644561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717714946790E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000276845 -0.000000735 0.000055469 2 6 0.000275463 -0.000001156 0.000054270 3 1 0.000038186 -0.000000163 0.000015780 4 1 0.000037723 -0.000000091 0.000015389 5 6 0.000085955 -0.000000449 -0.000085371 6 6 0.000086931 -0.000000249 -0.000084740 7 1 -0.000007557 0.000000142 -0.000018170 8 1 0.000008229 -0.000000006 -0.000006317 9 1 0.000008137 -0.000000058 -0.000006413 10 1 -0.000007121 -0.000000107 -0.000017821 11 6 -0.000343218 0.000000484 0.000033833 12 6 -0.000343485 0.000001975 0.000033512 13 1 0.000034395 0.000000958 0.000071070 14 1 -0.000092388 0.000000999 -0.000065727 15 1 -0.000092435 -0.000000350 -0.000065779 16 1 0.000034340 -0.000001191 0.000071013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343485 RMS 0.000098799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006873868 Magnitude of analytic gradient = 0.0006844987 Magnitude of difference = 0.0000079205 Angle between gradients (degrees)= 0.6160 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001140 at pt 92 Maximum DWI gradient std dev = 0.821420339 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.66430 # 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 1.473421 0.729048 -0.231692 2 6 0 1.467907 -0.739206 -0.231728 3 1 0 2.074343 1.177531 -1.028945 4 1 0 2.064586 -1.192148 -1.029643 5 6 0 0.823429 1.502623 0.641569 6 6 0 0.813109 -1.507922 0.642232 7 1 0 0.212526 1.116878 1.446161 8 1 0 0.854626 2.581806 0.610888 9 1 0 0.836189 -2.587308 0.611490 10 1 0 0.206030 -1.117645 1.447526 11 6 0 -2.187150 -0.656342 -0.425254 12 6 0 -2.182637 0.671081 -0.425216 13 1 0 -1.507508 -1.252547 -1.022201 14 1 0 -2.863873 -1.252340 0.172545 15 1 0 -2.855294 1.271633 0.172617 16 1 0 -1.498963 1.262685 -1.022134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 H 1.094467 2.162684 0.000000 4 H 2.162683 1.094464 2.369700 0.000000 5 C 1.335475 2.490742 2.112129 3.405175 0.000000 6 C 2.490741 1.335474 3.405173 2.112126 3.010563 7 H 2.134352 2.799346 3.097773 3.858929 1.081374 8 H 2.127337 3.480695 2.479668 4.289298 1.080070 9 H 3.480695 2.127338 4.289297 2.479667 4.090061 10 H 2.799345 2.134349 3.858930 3.097766 2.810081 11 C 3.918743 3.661114 4.678446 4.327774 3.855234 12 C 3.661635 3.918267 4.329303 4.677164 3.296350 13 H 3.665728 3.121132 4.328393 3.572613 3.973961 14 H 4.785543 4.380760 5.633279 5.073321 4.626662 15 H 4.381283 4.785085 5.074833 5.632128 3.715680 16 H 3.121640 3.665328 3.574327 4.327256 2.866877 6 7 8 9 10 6 C 0.000000 7 H 2.810085 0.000000 8 H 4.090059 1.804436 0.000000 9 H 1.080070 3.847938 5.169147 0.000000 10 H 1.081370 2.234533 3.847932 1.804430 0.000000 11 C 3.296402 3.522065 4.561973 3.734173 3.073665 12 C 3.855126 3.072066 3.734882 4.561268 3.523128 13 H 2.867197 3.829556 4.790503 3.153324 3.008980 14 H 3.715659 4.086504 5.359110 3.957937 3.326863 15 H 4.626408 3.325264 3.958806 5.358273 4.087267 16 H 3.973922 3.007147 3.153764 4.790001 3.830430 11 12 13 14 15 11 C 0.000000 12 C 1.327431 0.000000 13 H 1.083382 2.124273 0.000000 14 H 1.081912 2.126253 1.807524 0.000000 15 H 2.126254 1.081912 3.100903 2.523988 0.000000 16 H 2.124272 1.083382 2.515247 3.100902 1.807524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649512 2.1186314 1.5772994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8729031016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000001 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717024403275E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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 0.000244974 0.000024207 0.000074669 2 6 0.000243546 -0.000024834 0.000072628 3 1 0.000021932 -0.000004953 0.000033716 4 1 0.000022121 0.000004423 0.000032306 5 6 0.000098588 -0.000029004 -0.000103452 6 6 0.000099564 0.000027345 -0.000102303 7 1 0.000008015 0.000003939 -0.000035093 8 1 0.000007744 -0.000001841 -0.000005976 9 1 0.000007708 0.000001692 -0.000006189 10 1 0.000007751 -0.000003711 -0.000033724 11 6 -0.000327375 -0.000304350 0.000037306 12 6 -0.000325906 0.000306665 0.000037109 13 1 -0.000306293 0.000204380 0.000366161 14 1 0.000253177 0.000207800 -0.000366318 15 1 0.000251932 -0.000209820 -0.000366625 16 1 -0.000307475 -0.000201939 0.000365784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366625 RMS 0.000182841 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 = 0.552567329 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 1.472881 0.729050 -0.231901 2 6 0 1.467371 -0.739204 -0.231935 3 1 0 2.073328 1.177537 -1.029457 4 1 0 2.063585 -1.192147 -1.030147 5 6 0 0.823388 1.502622 0.641681 6 6 0 0.813065 -1.507921 0.642342 7 1 0 0.212994 1.116877 1.446608 8 1 0 0.854546 2.581807 0.610974 9 1 0 0.836112 -2.587308 0.611578 10 1 0 0.206485 -1.117647 1.447966 11 6 0 -2.186606 -0.656345 -0.425170 12 6 0 -2.182093 0.671080 -0.425131 13 1 0 -1.506081 -1.252531 -1.019512 14 1 0 -2.864233 -1.252326 0.169980 15 1 0 -2.855655 1.271620 0.170052 16 1 0 -1.497536 1.262661 -1.019446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 H 1.094428 2.162666 0.000000 4 H 2.162667 1.094428 2.369705 0.000000 5 C 1.335440 2.490724 2.112045 3.405126 0.000000 6 C 2.490723 1.335440 3.405123 2.112045 3.010560 7 H 2.134273 2.799287 3.097648 3.858834 1.081336 8 H 2.127318 3.480684 2.479601 4.289264 1.080071 9 H 3.480684 2.127319 4.289261 2.479602 4.090060 10 H 2.799287 2.134273 3.858834 3.097647 2.810067 11 C 3.917718 3.660020 4.677106 4.326338 3.854785 12 C 3.660537 3.917245 4.327854 4.675836 3.295825 13 H 3.663498 3.118525 4.326374 3.570193 3.972009 14 H 4.785178 4.380368 5.632264 5.072211 4.627179 15 H 4.380887 4.784721 5.073712 5.631123 3.716335 16 H 3.119030 3.663102 3.571893 4.325250 2.864194 6 7 8 9 10 6 C 0.000000 7 H 2.810070 0.000000 8 H 4.090058 1.804409 0.000000 9 H 1.080071 3.847926 5.169147 0.000000 10 H 1.081334 2.234534 3.847921 1.804405 0.000000 11 C 3.295874 3.522207 4.561559 3.733669 3.073812 12 C 3.854674 3.072227 3.734376 4.560857 3.523257 13 H 2.864511 3.827671 4.788862 3.150865 3.006580 14 H 3.716313 4.088059 5.359512 3.958503 3.328768 15 H 4.626922 3.327183 3.959368 5.358676 4.088809 16 H 3.971970 3.004761 3.151302 4.788362 3.828534 11 12 13 14 15 11 C 0.000000 12 C 1.327432 0.000000 13 H 1.082494 2.123808 0.000000 14 H 1.081007 2.125785 1.805399 0.000000 15 H 2.125785 1.081007 3.099637 2.523960 0.000000 16 H 2.123809 1.082495 2.515207 3.099638 1.805400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650820 2.1196389 1.5778401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8869240735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717004693892E-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 0.000262026 -0.000000649 0.000053175 2 6 0.000260347 -0.000001129 0.000051701 3 1 0.000035632 -0.000000155 0.000014839 4 1 0.000035076 -0.000000079 0.000014362 5 6 0.000086911 -0.000000319 -0.000078684 6 6 0.000088005 -0.000000397 -0.000077976 7 1 -0.000006075 0.000000174 -0.000016779 8 1 0.000008173 0.000000005 -0.000005881 9 1 0.000008055 -0.000000071 -0.000006006 10 1 -0.000005561 -0.000000152 -0.000016360 11 6 -0.000330202 0.000000189 0.000029639 12 6 -0.000330577 0.000002182 0.000029126 13 1 0.000028299 0.000001102 0.000070130 14 1 -0.000084133 0.000001157 -0.000065623 15 1 -0.000084199 -0.000000566 -0.000065705 16 1 0.000028224 -0.000001292 0.000070041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330577 RMS 0.000094375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006571726 Magnitude of analytic gradient = 0.0006538504 Magnitude of difference = 0.0000090550 Angle between gradients (degrees)= 0.7363 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001213 at pt 96 Maximum DWI gradient std dev = 0.855487662 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 9.92540 # 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 1.485027 0.729014 -0.229336 2 6 0 1.479427 -0.739250 -0.229447 3 1 0 2.092986 1.177468 -1.021270 4 1 0 2.082890 -1.192205 -1.022254 5 6 0 0.827474 1.502614 0.638207 6 6 0 0.817208 -1.507946 0.638904 7 1 0 0.209671 1.116955 1.437598 8 1 0 0.859123 2.581812 0.607893 9 1 0 0.840614 -2.587351 0.608418 10 1 0 0.203486 -1.117715 1.439212 11 6 0 -2.201962 -0.656282 -0.424060 12 6 0 -2.197470 0.671128 -0.424050 13 1 0 -1.494020 -1.252433 -0.987350 14 1 0 -2.907178 -1.252211 0.139870 15 1 0 -2.898638 1.271810 0.139887 16 1 0 -1.485518 1.262481 -0.987342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 H 1.094479 2.162694 0.000000 4 H 2.162693 1.094476 2.369694 0.000000 5 C 1.335464 2.490747 2.112133 3.405179 0.000000 6 C 2.490746 1.335463 3.405178 2.112129 3.010578 7 H 2.134409 2.799432 3.097833 3.859021 1.081407 8 H 2.127339 3.480714 2.479672 4.289311 1.080088 9 H 3.480714 2.127340 4.289309 2.479671 4.090094 10 H 2.799429 2.134404 3.859021 3.097825 2.810176 11 C 3.943457 3.687463 4.708065 4.359473 3.868685 12 C 3.688096 3.942919 4.361315 4.706521 3.312106 13 H 3.657245 3.111135 4.332687 3.577587 3.952474 14 H 4.832497 4.431910 5.679192 5.123954 4.667443 15 H 4.432548 4.832000 5.125768 5.677813 3.766365 16 H 3.111800 3.656806 3.579674 4.331308 2.837253 6 7 8 9 10 6 C 0.000000 7 H 2.810182 0.000000 8 H 4.090091 1.804441 0.000000 9 H 1.080088 3.848053 5.169196 0.000000 10 H 1.081401 2.234679 3.848045 1.804433 0.000000 11 C 3.312192 3.525069 4.573885 3.748640 3.077480 12 C 3.868659 3.075520 3.749452 4.573141 3.526513 13 H 2.837563 3.794329 4.773209 3.127138 2.964436 14 H 3.766363 4.124535 5.394795 4.006005 3.373812 15 H 4.667288 3.371887 4.006983 5.393945 4.125682 16 H 3.952530 2.962293 3.127740 4.772687 3.795554 11 12 13 14 15 11 C 0.000000 12 C 1.327417 0.000000 13 H 1.083455 2.124202 0.000000 14 H 1.081886 2.126246 1.807662 0.000000 15 H 2.126248 1.081887 3.100874 2.524035 0.000000 16 H 2.124201 1.083454 2.514928 3.100871 1.807662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771721 2.0946796 1.5621800 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7444073693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000001 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716353893658E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000230018 0.000022158 0.000070010 2 6 0.000228327 -0.000022461 0.000067509 3 1 0.000020037 -0.000004501 0.000030674 4 1 0.000020268 0.000003898 0.000028964 5 6 0.000102007 -0.000026506 -0.000091405 6 6 0.000103059 0.000024628 -0.000090066 7 1 0.000008820 0.000003486 -0.000031106 8 1 0.000008002 -0.000001667 -0.000005284 9 1 0.000007949 0.000001501 -0.000005550 10 1 0.000008496 -0.000003203 -0.000029463 11 6 -0.000317228 -0.000293789 0.000030156 12 6 -0.000316127 0.000296041 0.000029822 13 1 -0.000315519 0.000196919 0.000335652 14 1 0.000264737 0.000200786 -0.000337300 15 1 0.000263665 -0.000203073 -0.000337741 16 1 -0.000316510 -0.000194217 0.000335128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337741 RMS 0.000175929 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579729172 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 1.484483 0.729016 -0.229555 2 6 0 1.478888 -0.739249 -0.229663 3 1 0 2.091968 1.177473 -1.021802 4 1 0 2.081890 -1.192204 -1.022775 5 6 0 0.827425 1.502614 0.638316 6 6 0 0.817157 -1.507946 0.639012 7 1 0 0.210132 1.116956 1.438056 8 1 0 0.859035 2.581814 0.607973 9 1 0 0.840529 -2.587351 0.608500 10 1 0 0.203931 -1.117718 1.439660 11 6 0 -2.201407 -0.656284 -0.423963 12 6 0 -2.196915 0.671126 -0.423953 13 1 0 -1.492616 -1.252421 -0.984549 14 1 0 -2.907498 -1.252197 0.137207 15 1 0 -2.898958 1.271796 0.137224 16 1 0 -1.484114 1.262461 -0.984541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 H 1.094444 2.162678 0.000000 4 H 2.162679 1.094444 2.369699 0.000000 5 C 1.335432 2.490731 2.112056 3.405136 0.000000 6 C 2.490729 1.335432 3.405132 2.112056 3.010577 7 H 2.134337 2.799379 3.097721 3.858936 1.081373 8 H 2.127322 3.480705 2.479610 4.289280 1.080089 9 H 3.480705 2.127323 4.289276 2.479611 4.090095 10 H 2.799379 2.134337 3.858936 3.097719 2.810167 11 C 3.942416 3.686354 4.706713 4.358030 3.868217 12 C 3.686982 3.941882 4.359854 4.705184 3.311559 13 H 3.655029 3.108542 4.330707 3.575218 3.950507 14 H 4.832103 4.431488 5.678139 5.122807 4.667949 15 H 4.432121 4.831608 5.124606 5.676772 3.767002 16 H 3.109202 3.654595 3.577286 4.329345 2.834529 6 7 8 9 10 6 C 0.000000 7 H 2.810171 0.000000 8 H 4.090092 1.804418 0.000000 9 H 1.080090 3.848046 5.169198 0.000000 10 H 1.081370 2.234683 3.848039 1.804413 0.000000 11 C 3.311642 3.525198 4.573454 3.748117 3.077607 12 C 3.868188 3.075666 3.748924 4.572713 3.526624 13 H 2.834836 3.792403 4.771556 3.124646 2.961960 14 H 3.766997 4.126101 5.395186 4.006552 3.375716 15 H 4.667790 3.373808 4.007526 5.394338 4.127231 16 H 3.950560 2.959835 3.125242 4.771038 3.793613 11 12 13 14 15 11 C 0.000000 12 C 1.327418 0.000000 13 H 1.082599 2.123756 0.000000 14 H 1.081013 2.125794 1.805609 0.000000 15 H 2.125794 1.081013 3.099652 2.524007 0.000000 16 H 2.123757 1.082600 2.514897 3.099653 1.805610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772924 2.0956878 1.5627239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7583254868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716335684061E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000245963 -0.000000586 0.000050350 2 6 0.000243920 -0.000001071 0.000048535 3 1 0.000032601 -0.000000139 0.000013505 4 1 0.000031930 -0.000000072 0.000012922 5 6 0.000091809 -0.000000275 -0.000067921 6 6 0.000093066 -0.000000497 -0.000067123 7 1 -0.000003919 0.000000183 -0.000014718 8 1 0.000008446 0.000000008 -0.000005107 9 1 0.000008296 -0.000000077 -0.000005267 10 1 -0.000003305 -0.000000179 -0.000014213 11 6 -0.000319946 -0.000000018 0.000021891 12 6 -0.000320465 0.000002331 0.000021125 13 1 0.000020581 0.000001170 0.000065890 14 1 -0.000074685 0.000001253 -0.000062753 15 1 -0.000074775 -0.000000728 -0.000062876 16 1 0.000020483 -0.000001302 0.000065759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320465 RMS 0.000089993 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 = 0.0006267553 Magnitude of analytic gradient = 0.0006234868 Magnitude of difference = 0.0000093118 Angle between gradients (degrees)= 0.7992 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 = 0.872677553 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 = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.18642 # 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 1.496685 0.728980 -0.226961 2 6 0 1.490971 -0.739295 -0.227173 3 1 0 2.111148 1.177410 -1.013890 4 1 0 2.100608 -1.192262 -1.015251 5 6 0 0.832122 1.502603 0.635184 6 6 0 0.821925 -1.507975 0.635924 7 1 0 0.207991 1.117036 1.429725 8 1 0 0.864180 2.581817 0.605195 9 1 0 0.845570 -2.587398 0.605613 10 1 0 0.202212 -1.117801 1.431664 11 6 0 -2.217413 -0.656219 -0.423201 12 6 0 -2.212951 0.671177 -0.423236 13 1 0 -1.483869 -1.252330 -0.952825 14 1 0 -2.948428 -1.252081 0.106816 15 1 0 -2.939946 1.271971 0.106747 16 1 0 -1.475428 1.262313 -0.952908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 H 1.094491 2.162707 0.000000 4 H 2.162705 1.094487 2.369695 0.000000 5 C 1.335451 2.490753 2.112132 3.405185 0.000000 6 C 2.490751 1.335450 3.405183 2.112127 3.010595 7 H 2.134462 2.799521 3.097887 3.859114 1.081433 8 H 2.127334 3.480731 2.479662 4.289320 1.080107 9 H 3.480732 2.127336 4.289318 2.479661 4.090130 10 H 2.799518 2.134457 3.859114 3.097877 2.810282 11 C 3.968855 3.714491 4.737885 4.391261 3.883343 12 C 3.715275 3.968239 4.393516 4.735998 3.329263 13 H 3.651872 3.104747 4.339529 3.585523 3.933859 14 H 4.878016 4.481380 5.723436 5.172560 4.707443 15 H 4.482175 4.877471 5.174777 5.721757 3.815879 16 H 3.105624 3.651391 3.588099 4.337840 2.811505 6 7 8 9 10 6 C 0.000000 7 H 2.810289 0.000000 8 H 4.090126 1.804444 0.000000 9 H 1.080107 3.848182 5.169249 0.000000 10 H 1.081426 2.234846 3.848172 1.804435 0.000000 11 C 3.329386 3.529923 4.586795 3.764277 3.083531 12 C 3.883426 3.081107 3.765229 4.586000 3.531870 13 H 2.811790 3.762026 4.758303 3.104419 2.923483 14 H 3.815888 4.162426 5.429838 4.052937 3.420495 15 H 4.707420 3.418155 4.054074 5.428971 4.164080 16 H 3.934046 2.920950 3.105244 4.757762 3.763722 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.083484 2.124125 0.000000 14 H 1.081828 2.126218 1.807698 0.000000 15 H 2.126221 1.081830 3.100798 2.524066 0.000000 16 H 2.124123 1.083483 2.514658 3.100794 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888265 2.0699711 1.5467152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6075854214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000407 0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715731444361E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.94D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213956 0.000019188 0.000063843 2 6 0.000211921 -0.000019118 0.000060756 3 1 0.000018271 -0.000003900 0.000026740 4 1 0.000018538 0.000003209 0.000024659 5 6 0.000106099 -0.000023050 -0.000075950 6 6 0.000107279 0.000020898 -0.000074362 7 1 0.000009410 0.000002928 -0.000026262 8 1 0.000008372 -0.000001456 -0.000004360 9 1 0.000008300 0.000001270 -0.000004692 10 1 0.000009033 -0.000002582 -0.000024282 11 6 -0.000306584 -0.000271936 0.000020550 12 6 -0.000306023 0.000274141 0.000020029 13 1 -0.000309392 0.000182032 0.000294472 14 1 0.000260850 0.000185875 -0.000297152 15 1 0.000260059 -0.000188391 -0.000297761 16 1 -0.000310089 -0.000179108 0.000293771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310089 RMS 0.000163825 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587632598 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 1.496167 0.728982 -0.227178 2 6 0 1.490459 -0.739294 -0.227385 3 1 0 2.110189 1.177414 -1.014407 4 1 0 2.099671 -1.192260 -1.015755 5 6 0 0.832064 1.502604 0.635279 6 6 0 0.821863 -1.507976 0.636017 7 1 0 0.208412 1.117039 1.430159 8 1 0 0.864082 2.581820 0.605257 9 1 0 0.845478 -2.587400 0.605679 10 1 0 0.202611 -1.117807 1.432084 11 6 0 -2.216873 -0.656221 -0.423092 12 6 0 -2.212411 0.671176 -0.423127 13 1 0 -1.482518 -1.252322 -0.949978 14 1 0 -2.948726 -1.252068 0.104128 15 1 0 -2.940243 1.271957 0.104059 16 1 0 -1.474077 1.262300 -0.950061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 H 1.094461 2.162692 0.000000 4 H 2.162694 1.094460 2.369698 0.000000 5 C 1.335424 2.490739 2.112065 3.405148 0.000000 6 C 2.490738 1.335424 3.405144 2.112065 3.010598 7 H 2.134401 2.799477 3.097790 3.859044 1.081404 8 H 2.127319 3.480724 2.479607 4.289294 1.080108 9 H 3.480724 2.127321 4.289289 2.479609 4.090133 10 H 2.799476 2.134400 3.859043 3.097788 2.810278 11 C 3.967851 3.713424 4.736596 4.389891 3.882872 12 C 3.714201 3.967239 4.392125 4.734728 3.328712 13 H 3.649737 3.102247 4.337663 3.583297 3.931915 14 H 4.877643 4.480983 5.722423 5.171463 4.707942 15 H 4.481771 4.877100 5.173661 5.720759 3.816502 16 H 3.103118 3.649262 3.585848 4.335995 2.808796 6 7 8 9 10 6 C 0.000000 7 H 2.810283 0.000000 8 H 4.090130 1.804425 0.000000 9 H 1.080108 3.848180 5.169253 0.000000 10 H 1.081401 2.234854 3.848172 1.804419 0.000000 11 C 3.328831 3.530014 4.586360 3.763750 3.083609 12 C 3.882951 3.081209 3.764697 4.585569 3.531939 13 H 2.809077 3.760076 4.756673 3.101945 2.920954 14 H 3.816509 4.163958 5.430224 4.053473 3.422341 15 H 4.707913 3.420024 4.054606 5.429359 4.165591 16 H 3.932100 2.918444 3.102763 4.756138 3.761755 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.082692 2.123714 0.000000 14 H 1.081019 2.125800 1.805797 0.000000 15 H 2.125799 1.081019 3.099668 2.524039 0.000000 16 H 2.123715 1.082693 2.514636 3.099669 1.805797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889493 2.0709349 1.5472354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6208677493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715715926634E-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 0.000228057 -0.000000541 0.000046768 2 6 0.000225540 -0.000000983 0.000044509 3 1 0.000029215 -0.000000117 0.000011879 4 1 0.000028392 -0.000000068 0.000011160 5 6 0.000097914 -0.000000318 -0.000054743 6 6 0.000099415 -0.000000534 -0.000053813 7 1 -0.000001496 0.000000168 -0.000012255 8 1 0.000008835 0.000000002 -0.000004113 9 1 0.000008646 -0.000000077 -0.000004317 10 1 -0.000000748 -0.000000187 -0.000011640 11 6 -0.000309168 -0.000000127 0.000012440 12 6 -0.000309866 0.000002397 0.000011351 13 1 0.000012700 0.000001163 0.000059286 14 1 -0.000064943 0.000001270 -0.000057719 15 1 -0.000065063 -0.000000815 -0.000057894 16 1 0.000012572 -0.000001233 0.000059101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309866 RMS 0.000085290 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 = 0.0005936969 Magnitude of analytic gradient = 0.0005909073 Magnitude of difference = 0.0000087721 Angle between gradients (degrees)= 0.8045 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.868914826 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 = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 10.44738 # 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 1.508389 0.728947 -0.224587 2 6 0 1.502521 -0.739340 -0.224935 3 1 0 2.128720 1.177359 -1.006923 4 1 0 2.117577 -1.192318 -1.008799 5 6 0 0.837500 1.502586 0.632609 6 6 0 0.827394 -1.508006 0.633405 7 1 0 0.207706 1.117112 1.422742 8 1 0 0.869930 2.581816 0.602911 9 1 0 0.851184 -2.587447 0.603181 10 1 0 0.202474 -1.117898 1.425119 11 6 0 -2.233619 -0.656153 -0.422764 12 6 0 -2.229202 0.671232 -0.422868 13 1 0 -1.477303 -1.252239 -0.919357 14 1 0 -2.987586 -1.251949 0.073980 15 1 0 -2.979187 1.272116 0.073780 16 1 0 -1.468950 1.262189 -0.919577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 H 1.094501 2.162722 0.000000 4 H 2.162720 1.094497 2.369704 0.000000 5 C 1.335438 2.490757 2.112129 3.405191 0.000000 6 C 2.490755 1.335437 3.405188 2.112123 3.010609 7 H 2.134512 2.799608 3.097934 3.859205 1.081452 8 H 2.127324 3.480744 2.479641 4.289326 1.080126 9 H 3.480745 2.127326 4.289323 2.479640 4.090161 10 H 2.799604 2.134505 3.859204 3.097921 2.810386 11 C 3.995047 3.742299 4.767915 4.423101 3.899453 12 C 3.743291 3.994327 4.425920 4.765566 3.348110 13 H 3.649953 3.102360 4.349024 3.596491 3.918669 14 H 4.922081 4.529148 5.765975 5.219066 4.746663 15 H 4.530164 4.921472 5.221839 5.763888 3.864259 16 H 3.103531 3.649423 3.599729 4.346923 2.790481 6 7 8 9 10 6 C 0.000000 7 H 2.810394 0.000000 8 H 4.090157 1.804444 0.000000 9 H 1.080126 3.848312 5.169297 0.000000 10 H 1.081444 2.235018 3.848300 1.804433 0.000000 11 C 3.348276 3.537009 4.600921 3.781332 3.092318 12 C 3.899688 3.089273 3.782482 4.600058 3.539645 13 H 2.790719 3.733431 4.746238 3.085895 2.887259 14 H 3.864271 4.200179 5.464243 4.098751 3.466991 15 H 4.746821 3.464103 4.100121 5.463353 4.202528 16 H 3.919047 2.884213 3.087028 4.745683 3.735783 11 12 13 14 15 11 C 0.000000 12 C 1.327392 0.000000 13 H 1.083485 2.124051 0.000000 14 H 1.081755 2.126177 1.807671 0.000000 15 H 2.126181 1.081757 3.100701 2.524079 0.000000 16 H 2.124048 1.083482 2.514442 3.100694 1.807670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996287 2.0443448 1.5308447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4599209055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000408 0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715162106494E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.000196553 0.000015696 0.000056497 2 6 0.000194027 -0.000015185 0.000052624 3 1 0.000016624 -0.000003235 0.000022385 4 1 0.000016909 0.000002433 0.000019830 5 6 0.000108517 -0.000019057 -0.000059370 6 6 0.000109928 0.000016564 -0.000057426 7 1 0.000009602 0.000002345 -0.000021199 8 1 0.000008653 -0.000001226 -0.000003341 9 1 0.000008552 0.000001018 -0.000003758 10 1 0.000009188 -0.000001920 -0.000018785 11 6 -0.000292677 -0.000244676 0.000010596 12 6 -0.000292823 0.000246841 0.000009826 13 1 -0.000292819 0.000163777 0.000250826 14 1 0.000246654 0.000167045 -0.000253900 15 1 0.000246242 -0.000169802 -0.000254716 16 1 -0.000293130 -0.000160616 0.000249910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293130 RMS 0.000149045 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573419244 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 1.507920 0.728949 -0.224790 2 6 0 1.502059 -0.739339 -0.225135 3 1 0 2.127860 1.177363 -1.007401 4 1 0 2.116745 -1.192316 -1.009259 5 6 0 0.837434 1.502588 0.632686 6 6 0 0.827324 -1.508008 0.633479 7 1 0 0.208068 1.117118 1.423128 8 1 0 0.869826 2.581820 0.602953 9 1 0 0.851087 -2.587450 0.603227 10 1 0 0.202809 -1.117906 1.425489 11 6 0 -2.233118 -0.656155 -0.422648 12 6 0 -2.228700 0.671230 -0.422752 13 1 0 -1.476050 -1.252234 -0.916542 14 1 0 -2.987862 -1.251939 0.071340 15 1 0 -2.979462 1.272102 0.071140 16 1 0 -1.467697 1.262181 -0.916763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 H 1.094477 2.162709 0.000000 4 H 2.162711 1.094476 2.369705 0.000000 5 C 1.335415 2.490747 2.112073 3.405162 0.000000 6 C 2.490745 1.335416 3.405157 2.112073 3.010613 7 H 2.134462 2.799574 3.097854 3.859150 1.081429 8 H 2.127311 3.480739 2.479594 4.289305 1.080127 9 H 3.480738 2.127313 4.289298 2.479597 4.090167 10 H 2.799573 2.134461 3.859149 3.097852 2.810387 11 C 3.994124 3.741321 4.766744 4.421865 3.898999 12 C 3.742305 3.993410 4.424658 4.764419 3.347579 13 H 3.647970 3.100039 4.347340 3.594491 3.916805 14 H 4.921754 4.528802 5.765049 5.218070 4.747148 15 H 4.529810 4.921148 5.220820 5.762980 3.864861 16 H 3.101202 3.647449 3.597699 4.345266 2.787869 6 7 8 9 10 6 C 0.000000 7 H 2.810393 0.000000 8 H 4.090162 1.804429 0.000000 9 H 1.080127 3.848315 5.169303 0.000000 10 H 1.081425 2.235031 3.848304 1.804422 0.000000 11 C 3.347740 3.537057 4.600500 3.780826 3.092340 12 C 3.899229 3.089325 3.781969 4.599643 3.539666 13 H 2.788103 3.731506 4.744678 3.083515 2.884739 14 H 3.864869 4.201634 5.464620 4.099271 3.468726 15 H 4.747300 3.465867 4.100634 5.463731 4.203955 16 H 3.917182 2.881722 3.084639 4.744131 3.733837 11 12 13 14 15 11 C 0.000000 12 C 1.327392 0.000000 13 H 1.082771 2.123682 0.000000 14 H 1.081027 2.125801 1.805958 0.000000 15 H 2.125801 1.081027 3.099683 2.524055 0.000000 16 H 2.123683 1.082772 2.514429 3.099684 1.805958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997589 2.0452247 1.5313184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4721436495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715149537234E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000208302 -0.000000507 0.000042445 2 6 0.000205134 -0.000000876 0.000039584 3 1 0.000025683 -0.000000091 0.000010132 4 1 0.000024647 -0.000000064 0.000009224 5 6 0.000102570 -0.000000423 -0.000041173 6 6 0.000104448 -0.000000522 -0.000040041 7 1 0.000000764 0.000000135 -0.000009729 8 1 0.000009135 -0.000000010 -0.000003051 9 1 0.000008898 -0.000000072 -0.000003313 10 1 0.000001705 -0.000000180 -0.000008958 11 6 -0.000295202 -0.000000121 0.000003310 12 6 -0.000296132 0.000002352 0.000001809 13 1 0.000005955 0.000001085 0.000051735 14 1 -0.000055769 0.000001198 -0.000051607 15 1 -0.000055927 -0.000000811 -0.000051848 16 1 0.000005790 -0.000001093 0.000051482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296132 RMS 0.000080004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005563835 Magnitude of analytic gradient = 0.0005542850 Magnitude of difference = 0.0000076828 Angle between gradients (degrees)= 0.7625 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854452987 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 10.70833 # 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 1.520086 0.728914 -0.222238 2 6 0 1.514001 -0.739385 -0.222782 3 1 0 2.145614 1.177317 -1.000444 4 1 0 2.133621 -1.192373 -1.003049 5 6 0 0.843618 1.502559 0.630536 6 6 0 0.833642 -1.508037 0.631408 7 1 0 0.208848 1.117174 1.416738 8 1 0 0.876406 2.581804 0.601118 9 1 0 0.857469 -2.587495 0.601175 10 1 0 0.204388 -1.118003 1.419734 11 6 0 -2.250538 -0.656082 -0.422769 12 6 0 -2.246185 0.671292 -0.422977 13 1 0 -1.474096 -1.252155 -0.887257 14 1 0 -3.024767 -1.251818 0.041674 15 1 0 -3.016491 1.272245 0.041278 16 1 0 -1.465872 1.262109 -0.887683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 H 1.094512 2.162739 0.000000 4 H 2.162737 1.094506 2.369722 0.000000 5 C 1.335425 2.490758 2.112125 3.405197 0.000000 6 C 2.490756 1.335423 3.405193 2.112117 3.010613 7 H 2.134557 2.799689 3.097975 3.859291 1.081465 8 H 2.127308 3.480752 2.479611 4.289330 1.080144 9 H 3.480752 2.127310 4.289325 2.479610 4.090183 10 H 2.799685 2.134548 3.859290 3.097959 2.810479 11 C 4.021944 3.770768 4.798043 4.454794 3.917012 12 C 3.772057 4.021081 4.458411 4.795043 3.368646 13 H 3.651303 3.103737 4.360900 3.610070 3.906909 14 H 4.964740 4.575253 5.806854 5.263454 4.785160 15 H 4.576590 4.964045 5.267022 5.804189 3.911612 16 H 3.105327 3.650714 3.614240 4.358227 2.774265 6 7 8 9 10 6 C 0.000000 7 H 2.810489 0.000000 8 H 4.090177 1.804442 0.000000 9 H 1.080144 3.848432 5.169334 0.000000 10 H 1.081455 2.235184 3.848417 1.804428 0.000000 11 C 3.368870 3.546379 4.616279 3.799806 3.104006 12 C 3.917466 3.100088 3.801237 4.615328 3.549996 13 H 2.774432 3.708694 4.737021 3.071605 2.856136 14 H 3.911618 4.237828 5.498072 4.143529 3.513460 15 H 4.785577 3.509807 4.145240 5.497149 4.241166 16 H 3.907571 2.852375 3.073172 4.736461 3.711991 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.083474 2.123988 0.000000 14 H 1.081684 2.126133 1.807621 0.000000 15 H 2.126139 1.081687 3.100606 2.524077 0.000000 16 H 2.123983 1.083470 2.514278 3.100596 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094182 2.0179183 1.5146407 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3013943712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000407 0.000001 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714647136645E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000177956 0.000012230 0.000048664 2 6 0.000174697 -0.000011175 0.000043681 3 1 0.000015016 -0.000002614 0.000018184 4 1 0.000015290 0.000001667 0.000014981 5 6 0.000107873 -0.000015100 -0.000043817 6 6 0.000109679 0.000012167 -0.000041341 7 1 0.000009404 0.000001823 -0.000016545 8 1 0.000008713 -0.000001004 -0.000002352 9 1 0.000008569 0.000000767 -0.000002884 10 1 0.000008979 -0.000001297 -0.000013538 11 6 -0.000274178 -0.000218013 0.000002105 12 6 -0.000275225 0.000220143 0.000000997 13 1 -0.000272592 0.000146195 0.000211291 14 1 0.000229085 0.000148440 -0.000214221 15 1 0.000229151 -0.000151540 -0.000215301 16 1 -0.000272416 -0.000142688 0.000210098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275225 RMS 0.000134197 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 = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.541439160 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 1.519672 0.728915 -0.222424 2 6 0 1.513596 -0.739384 -0.222962 3 1 0 2.144861 1.177320 -1.000875 4 1 0 2.132903 -1.192370 -1.003458 5 6 0 0.843550 1.502562 0.630595 6 6 0 0.833568 -1.508040 0.631464 7 1 0 0.209152 1.117181 1.417074 8 1 0 0.876302 2.581809 0.601141 9 1 0 0.857372 -2.587499 0.601203 10 1 0 0.204659 -1.118012 1.420049 11 6 0 -2.250086 -0.656084 -0.422652 12 6 0 -2.245732 0.671290 -0.422860 13 1 0 -1.472971 -1.252152 -0.884530 14 1 0 -3.025010 -1.251811 0.039129 15 1 0 -3.016732 1.272232 0.038732 16 1 0 -1.464745 1.262106 -0.884957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 H 1.094492 2.162729 0.000000 4 H 2.162731 1.094492 2.369722 0.000000 5 C 1.335407 2.490751 2.112081 3.405176 0.000000 6 C 2.490749 1.335408 3.405169 2.112081 3.010619 7 H 2.134518 2.799665 3.097912 3.859252 1.081447 8 H 2.127298 3.480748 2.479573 4.289314 1.080145 9 H 3.480748 2.127301 4.289306 2.479577 4.090190 10 H 2.799664 2.134517 3.859249 3.097909 2.810486 11 C 4.021117 3.769895 4.797006 4.453710 3.916588 12 C 3.771175 4.020262 4.457294 4.794035 3.368151 13 H 3.649510 3.101642 4.359424 3.608330 3.905166 14 H 4.964455 4.574955 5.806018 5.262565 4.785620 15 H 4.576282 4.963764 5.266102 5.803376 3.912177 16 H 3.103222 3.648933 3.612462 4.356785 2.771812 6 7 8 9 10 6 C 0.000000 7 H 2.810492 0.000000 8 H 4.090184 1.804430 0.000000 9 H 1.080145 3.848440 5.169342 0.000000 10 H 1.081442 2.235200 3.848426 1.804421 0.000000 11 C 3.368369 3.546394 4.615885 3.799334 3.103981 12 C 3.917036 3.100101 3.800757 4.614940 3.549977 13 H 2.771973 3.706839 4.735562 3.069373 2.853685 14 H 3.912178 4.239181 5.498429 4.144017 3.515054 15 H 4.786027 3.511438 4.145722 5.497507 4.242484 16 H 3.905827 2.849962 3.070929 4.735014 3.710111 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.082837 2.123659 0.000000 14 H 1.081036 2.125800 1.806092 0.000000 15 H 2.125800 1.081036 3.099698 2.524057 0.000000 16 H 2.123661 1.082837 2.514271 3.099699 1.806091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095519 2.0187001 1.5150606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3124104574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714637071619E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000187243 -0.000000472 0.000037648 2 6 0.000183124 -0.000000766 0.000033915 3 1 0.000022221 -0.000000067 0.000008440 4 1 0.000020874 -0.000000058 0.000007260 5 6 0.000104061 -0.000000548 -0.000028874 6 6 0.000106528 -0.000000501 -0.000027413 7 1 0.000002556 0.000000095 -0.000007425 8 1 0.000009213 -0.000000024 -0.000002053 9 1 0.000008908 -0.000000065 -0.000002396 10 1 0.000003784 -0.000000168 -0.000006424 11 6 -0.000276795 -0.000000043 -0.000004022 12 6 -0.000278043 0.000002244 -0.000006058 13 1 0.000000983 0.000000978 0.000044542 14 1 -0.000047608 0.000001077 -0.000045506 15 1 -0.000047815 -0.000000754 -0.000045834 16 1 0.000000766 -0.000000928 0.000044200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278043 RMS 0.000074010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005142239 Magnitude of analytic gradient = 0.0005127558 Magnitude of difference = 0.0000065022 Angle between gradients (degrees)= 0.7068 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847535515 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.96932 # 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 1.531708 0.728880 -0.219937 2 6 0 1.525302 -0.739429 -0.220769 3 1 0 2.161802 1.177285 -0.994464 4 1 0 2.148553 -1.192423 -0.998149 5 6 0 0.850403 1.502519 0.628964 6 6 0 0.840622 -1.508070 0.629950 7 1 0 0.211291 1.117217 1.411691 8 1 0 0.883572 2.581778 0.599847 9 1 0 0.864354 -2.587545 0.599589 10 1 0 0.207979 -1.118117 1.415605 11 6 0 -2.268021 -0.656005 -0.423178 12 6 0 -2.263766 0.671360 -0.423544 13 1 0 -1.473708 -1.252069 -0.856394 14 1 0 -3.060195 -1.251692 0.009878 15 1 0 -3.052104 1.272362 0.009182 16 1 0 -1.465676 1.262073 -0.857131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468323 0.000000 3 H 1.094522 2.162760 0.000000 4 H 2.162757 1.094515 2.369748 0.000000 5 C 1.335412 2.490756 2.112123 3.405202 0.000000 6 C 2.490754 1.335410 3.405198 2.112113 3.010606 7 H 2.134599 2.799765 3.098012 3.859371 1.081473 8 H 2.127289 3.480754 2.479577 4.289332 1.080161 9 H 3.480755 2.127292 4.289326 2.479576 4.090193 10 H 2.799759 2.134588 3.859369 3.097992 2.810560 11 C 4.049340 3.799635 4.828111 4.486029 3.935835 12 C 3.801366 4.048269 4.490830 4.824149 3.390670 13 H 3.655374 3.108196 4.374672 3.625524 3.898145 14 H 5.006102 4.619783 5.846186 5.305722 4.823041 15 H 4.621601 5.005280 5.310476 5.842663 3.958113 16 H 3.110406 3.654712 3.631067 4.371166 2.762339 6 7 8 9 10 6 C 0.000000 7 H 2.810571 0.000000 8 H 4.090185 1.804437 0.000000 9 H 1.080162 3.848540 5.169359 0.000000 10 H 1.081460 2.235339 3.848520 1.804419 0.000000 11 C 3.390981 3.557815 4.632749 3.819512 3.118532 12 C 3.936621 3.113323 3.821356 4.631673 3.562894 13 H 2.762404 3.687403 4.730306 3.061032 2.829839 14 H 3.958104 4.275444 5.531443 4.187403 3.560178 15 H 4.823844 3.555396 4.189630 5.530470 4.280251 16 H 3.899246 2.825023 3.063230 4.729760 3.692120 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.083467 2.123942 0.000000 14 H 1.081629 2.126096 1.807586 0.000000 15 H 2.126105 1.081634 3.100533 2.524067 0.000000 16 H 2.123934 1.083460 2.514155 3.100518 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181537 1.9909768 1.4982516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1337795384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000401 0.000001 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714185509976E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=8.43D-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=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158681 0.000009194 0.000041067 2 6 0.000154259 -0.000007447 0.000034437 3 1 0.000013391 -0.000002117 0.000014560 4 1 0.000013596 0.000000975 0.000010441 5 6 0.000103892 -0.000011611 -0.000030578 6 6 0.000106363 0.000008080 -0.000027287 7 1 0.000008913 0.000001416 -0.000012682 8 1 0.000008517 -0.000000811 -0.000001460 9 1 0.000008307 0.000000538 -0.000002157 10 1 0.000008529 -0.000000759 -0.000008839 11 6 -0.000251290 -0.000196539 -0.000004020 12 6 -0.000253570 0.000198656 -0.000005600 13 1 -0.000255148 0.000132345 0.000179486 14 1 0.000214586 0.000133240 -0.000181908 15 1 0.000215290 -0.000136934 -0.000183358 16 1 -0.000254316 -0.000128228 0.000177898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255148 RMS 0.000121278 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579616389 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 1.531337 0.728882 -0.220109 2 6 0 1.524943 -0.739428 -0.220933 3 1 0 2.161131 1.177287 -0.994858 4 1 0 2.147930 -1.192421 -0.998513 5 6 0 0.850335 1.502524 0.629011 6 6 0 0.840545 -1.508074 0.629992 7 1 0 0.211554 1.117226 1.411991 8 1 0 0.883468 2.581784 0.599858 9 1 0 0.864260 -2.587549 0.599607 10 1 0 0.208196 -1.118127 1.415876 11 6 0 -2.267609 -0.656007 -0.423064 12 6 0 -2.263353 0.671359 -0.423429 13 1 0 -1.472708 -1.252065 -0.853759 14 1 0 -3.060392 -1.251688 0.007425 15 1 0 -3.052300 1.272348 0.006729 16 1 0 -1.464675 1.262073 -0.854498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 H 1.094507 2.162751 0.000000 4 H 2.162753 1.094506 2.369748 0.000000 5 C 1.335399 2.490753 2.112088 3.405189 0.000000 6 C 2.490750 1.335400 3.405180 2.112089 3.010614 7 H 2.134570 2.799749 3.097964 3.859345 1.081459 8 H 2.127281 3.480752 2.479547 4.289321 1.080162 9 H 3.480752 2.127285 4.289310 2.479551 4.090202 10 H 2.799747 2.134568 3.859342 3.097960 2.810571 11 C 4.048592 3.798851 4.827179 4.485071 3.935440 12 C 3.800568 4.047532 4.489828 4.823257 3.390209 13 H 3.653758 3.106313 4.373379 3.624021 3.896523 14 H 5.005837 4.619508 5.845408 5.304907 4.823467 15 H 4.621313 5.005020 5.309621 5.841916 3.958632 16 H 3.108509 3.653112 3.629512 4.369919 2.760051 6 7 8 9 10 6 C 0.000000 7 H 2.810579 0.000000 8 H 4.090194 1.804428 0.000000 9 H 1.080163 3.848551 5.169369 0.000000 10 H 1.081451 2.235358 3.848534 1.804416 0.000000 11 C 3.390512 3.557812 4.632380 3.819073 3.118472 12 C 3.936218 3.113314 3.820906 4.631312 3.562844 13 H 2.760108 3.685634 4.728950 3.058956 2.827476 14 H 3.958615 4.276702 5.531773 4.187852 3.561635 15 H 4.824256 3.556903 4.190070 5.530800 4.281460 16 H 3.897624 2.822710 3.061137 4.728420 3.690318 11 12 13 14 15 11 C 0.000000 12 C 1.327373 0.000000 13 H 1.082890 2.123644 0.000000 14 H 1.081046 2.125798 1.806206 0.000000 15 H 2.125797 1.081046 3.099711 2.524049 0.000000 16 H 2.123646 1.082890 2.514152 3.099713 1.806203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182834 1.9916750 1.4986267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1437525633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714177209171E-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 0.000165708 -0.000000437 0.000032765 2 6 0.000160153 -0.000000660 0.000027723 3 1 0.000019002 -0.000000046 0.000006936 4 1 0.000017180 -0.000000047 0.000005344 5 6 0.000101948 -0.000000668 -0.000018663 6 6 0.000105333 -0.000000514 -0.000016673 7 1 0.000003754 0.000000056 -0.000005502 8 1 0.000009043 -0.000000038 -0.000001181 9 1 0.000008635 -0.000000062 -0.000001645 10 1 0.000005421 -0.000000162 -0.000004149 11 6 -0.000254213 0.000000046 -0.000008985 12 6 -0.000255932 0.000002157 -0.000011775 13 1 -0.000002261 0.000000896 0.000038415 14 1 -0.000040468 0.000000962 -0.000040054 15 1 -0.000040751 -0.000000701 -0.000040504 16 1 -0.000002553 -0.000000784 0.000037946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255932 RMS 0.000067372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004678027 Magnitude of analytic gradient = 0.0004667689 Magnitude of difference = 0.0000055942 Angle between gradients (degrees)= 0.6741 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 128 Maximum DWI gradient std dev = 0.859882274 at pt 119 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 11.23037 # 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 1.543197 0.728846 -0.217691 2 6 0 1.536293 -0.739472 -0.218973 3 1 0 2.177336 1.177264 -0.988917 4 1 0 2.162129 -1.192465 -0.994285 5 6 0 0.857744 1.502466 0.627864 6 6 0 0.848270 -1.508111 0.629029 7 1 0 0.214808 1.117236 1.407493 8 1 0 0.891376 2.581737 0.599126 9 1 0 0.871728 -2.587599 0.598378 10 1 0 0.213290 -1.118248 1.412840 11 6 0 -2.285881 -0.655920 -0.423922 12 6 0 -2.281780 0.671440 -0.424535 13 1 0 -1.475512 -1.251964 -0.826343 14 1 0 -3.094101 -1.251576 -0.021654 15 1 0 -3.086303 1.272463 -0.022818 16 1 0 -1.467784 1.262085 -0.827568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094532 2.162782 0.000000 4 H 2.162779 1.094524 2.369784 0.000000 5 C 1.335401 2.490752 2.112122 3.405208 0.000000 6 C 2.490750 1.335398 3.405202 2.112110 3.010592 7 H 2.134639 2.799835 3.098048 3.859445 1.081476 8 H 2.127267 3.480752 2.479540 4.289333 1.080178 9 H 3.480754 2.127271 4.289325 2.479538 4.090195 10 H 2.799828 2.134624 3.859441 3.098021 2.810631 11 C 4.077001 3.828576 4.857992 4.516413 3.955662 12 C 3.830996 4.075611 4.523064 4.852534 3.413907 13 H 3.661512 3.114886 4.389861 3.642002 3.891746 14 H 5.046289 4.662803 5.884123 5.345789 4.860422 15 H 4.665379 5.045271 5.352412 5.879257 4.003973 16 H 3.118060 3.660750 3.649675 4.385074 2.753933 6 7 8 9 10 6 C 0.000000 7 H 2.810645 0.000000 8 H 4.090185 1.804430 0.000000 9 H 1.080178 3.848638 5.169374 0.000000 10 H 1.081458 2.235490 3.848613 1.804407 0.000000 11 C 3.414358 3.570939 4.650162 3.840180 3.135809 12 C 3.956975 3.128580 3.842661 4.648903 3.578310 13 H 2.753849 3.668830 4.725610 3.053406 2.807824 14 H 4.003934 4.313074 5.564502 4.230508 3.607546 15 H 4.861828 3.601003 4.233550 5.563451 4.320178 16 H 3.893554 2.801355 3.056562 4.725114 3.675788 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.083471 2.123911 0.000000 14 H 1.081594 2.126068 1.807582 0.000000 15 H 2.126081 1.081602 3.100490 2.524052 0.000000 16 H 2.123900 1.083461 2.514061 3.100467 1.807577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258554 1.9638408 1.4818390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9595261875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= -0.000393 0.000001 -0.000052 Rot= 1.000000 -0.000002 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713775301328E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139440 0.000006766 0.000034283 2 6 0.000133089 -0.000004130 0.000025112 3 1 0.000011748 -0.000001799 0.000011761 4 1 0.000011748 0.000000394 0.000006304 5 6 0.000097007 -0.000008809 -0.000020035 6 6 0.000100602 0.000004441 -0.000015465 7 1 0.000008230 0.000001147 -0.000009786 8 1 0.000008108 -0.000000671 -0.000000661 9 1 0.000007785 0.000000357 -0.000001604 10 1 0.000008013 -0.000000329 -0.000004744 11 6 -0.000225010 -0.000181947 -0.000007731 12 6 -0.000229183 0.000184109 -0.000010013 13 1 -0.000243927 0.000123424 0.000155697 14 1 0.000206379 0.000122560 -0.000157289 15 1 0.000208052 -0.000127349 -0.000159316 16 1 -0.000242083 -0.000118163 0.000153487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243927 RMS 0.000111129 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.574996398 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 1.542848 0.728847 -0.217856 2 6 0 1.535963 -0.739471 -0.219126 3 1 0 2.176705 1.177265 -0.989299 4 1 0 2.161571 -1.192462 -0.994617 5 6 0 0.857676 1.502471 0.627906 6 6 0 0.848189 -1.508115 0.629064 7 1 0 0.215051 1.117246 1.407779 8 1 0 0.891269 2.581744 0.599127 9 1 0 0.871637 -2.587604 0.598392 10 1 0 0.213465 -1.118259 1.413080 11 6 0 -2.285490 -0.655921 -0.423809 12 6 0 -2.281389 0.671438 -0.424421 13 1 0 -1.474604 -1.251959 -0.823746 14 1 0 -3.094247 -1.251576 -0.024068 15 1 0 -3.086447 1.272448 -0.025233 16 1 0 -1.466874 1.262090 -0.824973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094521 2.162774 0.000000 4 H 2.162778 1.094520 2.369781 0.000000 5 C 1.335391 2.490751 2.112096 3.405201 0.000000 6 C 2.490748 1.335392 3.405190 2.112096 3.010602 7 H 2.134617 2.799826 3.098010 3.859430 1.081465 8 H 2.127262 3.480752 2.479517 4.289326 1.080178 9 H 3.480753 2.127266 4.289313 2.479522 4.090206 10 H 2.799824 2.134614 3.859425 3.098004 2.810646 11 C 4.076294 3.827843 4.857112 4.515535 3.955282 12 C 3.830242 4.074921 4.522118 4.851715 3.413463 13 H 3.660016 3.113153 4.388689 3.640674 3.890207 14 H 5.046016 4.662525 5.883355 5.345005 4.860816 15 H 4.665081 5.045006 5.351566 5.878536 4.004449 16 H 3.116306 3.659279 3.648269 4.383973 2.751757 6 7 8 9 10 6 C 0.000000 7 H 2.810655 0.000000 8 H 4.090195 1.804422 0.000000 9 H 1.080179 3.848653 5.169385 0.000000 10 H 1.081455 2.235512 3.848631 1.804406 0.000000 11 C 3.413902 3.570930 4.649803 3.839759 3.135712 12 C 3.956582 3.128564 3.842223 4.648556 3.578228 13 H 2.751662 3.667121 4.724320 3.051438 2.805502 14 H 4.004397 4.314274 5.564804 4.230917 3.608895 15 H 4.862201 3.602430 4.233947 5.563752 4.321301 16 H 3.892014 2.799112 3.054568 4.723848 3.674027 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082935 2.123633 0.000000 14 H 1.081057 2.125795 1.806302 0.000000 15 H 2.125794 1.081057 3.099724 2.524036 0.000000 16 H 2.123636 1.082933 2.514061 3.099726 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259763 1.9644890 1.4821887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9688302363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\irc-pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713768064765E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000144563 -0.000000402 0.000028224 2 6 0.000136733 -0.000000566 0.000021121 3 1 0.000016149 -0.000000030 0.000005713 4 1 0.000013572 -0.000000030 0.000003467 5 6 0.000096662 -0.000000783 -0.000010636 6 6 0.000101510 -0.000000593 -0.000007790 7 1 0.000004350 0.000000022 -0.000004019 8 1 0.000008676 -0.000000052 -0.000000430 9 1 0.000008109 -0.000000064 -0.000001080 10 1 0.000006714 -0.000000168 -0.000002105 11 6 -0.000228563 0.000000110 -0.000011698 12 6 -0.000231044 0.000002168 -0.000015630 13 1 -0.000004175 0.000000884 0.000033465 14 1 -0.000034130 0.000000890 -0.000035387 15 1 -0.000034535 -0.000000698 -0.000036021 16 1 -0.000004592 -0.000000688 0.000032806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231044 RMS 0.000060299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004185590 Magnitude of analytic gradient = 0.0004177671 Magnitude of difference = 0.0000051389 Angle between gradients (degrees)= 0.6957 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.866900785 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.49147 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 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 -11.49147 2 -0.04144 -11.23037 3 -0.04140 -10.96932 4 -0.04135 -10.70833 5 -0.04129 -10.44738 6 -0.04123 -10.18642 7 -0.04116 -9.92540 8 -0.04109 -9.66430 9 -0.04101 -9.40313 10 -0.04094 -9.14195 11 -0.04086 -8.88080 12 -0.04078 -8.61969 13 -0.04069 -8.35863 14 -0.04060 -8.09757 15 -0.04049 -7.83650 16 -0.04037 -7.57538 17 -0.04024 -7.31423 18 -0.04008 -7.05304 19 -0.03989 -6.79183 20 -0.03967 -6.53061 21 -0.03941 -6.26937 22 -0.03910 -6.00813 23 -0.03874 -5.74688 24 -0.03832 -5.48564 25 -0.03782 -5.22439 26 -0.03724 -4.96315 27 -0.03656 -4.70191 28 -0.03578 -4.44066 29 -0.03486 -4.17942 30 -0.03381 -3.91817 31 -0.03260 -3.65691 32 -0.03122 -3.39565 33 -0.02965 -3.13439 34 -0.02787 -2.87313 35 -0.02589 -2.61187 36 -0.02367 -2.35061 37 -0.02124 -2.08936 38 -0.01857 -1.82811 39 -0.01569 -1.56688 40 -0.01263 -1.30567 41 -0.00945 -1.04449 42 -0.00627 -0.78333 43 -0.00331 -0.52220 44 -0.00098 -0.26109 45 0.00000 0.00000 46 -0.00132 0.26123 47 -0.00558 0.52245 48 -0.01250 0.78367 49 -0.02128 1.04489 50 -0.03116 1.30610 51 -0.04160 1.56731 52 -0.05223 1.82853 53 -0.06275 2.08976 54 -0.07291 2.35100 55 -0.08244 2.61223 56 -0.09110 2.87347 57 -0.09859 3.13470 58 -0.10461 3.39587 59 -0.10886 3.65676 60 -0.11120 3.91463 61 -0.11226 4.16493 62 -0.11300 4.42551 63 -0.11358 4.68673 64 -0.11401 4.94800 65 -0.11432 5.20927 66 -0.11452 5.47055 67 -0.11462 5.73186 -------------------------------------------------------------------------- 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 1.542848 0.728847 -0.217856 2 6 0 1.535963 -0.739471 -0.219126 3 1 0 2.176705 1.177265 -0.989299 4 1 0 2.161571 -1.192462 -0.994617 5 6 0 0.857676 1.502471 0.627906 6 6 0 0.848189 -1.508115 0.629064 7 1 0 0.215051 1.117246 1.407779 8 1 0 0.891269 2.581744 0.599127 9 1 0 0.871637 -2.587604 0.598392 10 1 0 0.213465 -1.118259 1.413080 11 6 0 -2.285490 -0.655921 -0.423809 12 6 0 -2.281389 0.671438 -0.424421 13 1 0 -1.474604 -1.251959 -0.823746 14 1 0 -3.094247 -1.251576 -0.024068 15 1 0 -3.086447 1.272448 -0.025233 16 1 0 -1.466874 1.262090 -0.824973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094521 2.162774 0.000000 4 H 2.162778 1.094520 2.369781 0.000000 5 C 1.335391 2.490751 2.112096 3.405201 0.000000 6 C 2.490748 1.335392 3.405190 2.112096 3.010602 7 H 2.134617 2.799826 3.098010 3.859430 1.081465 8 H 2.127262 3.480752 2.479517 4.289326 1.080178 9 H 3.480753 2.127266 4.289313 2.479522 4.090206 10 H 2.799824 2.134614 3.859425 3.098004 2.810646 11 C 4.076294 3.827843 4.857112 4.515535 3.955282 12 C 3.830242 4.074921 4.522118 4.851715 3.413463 13 H 3.660016 3.113153 4.388689 3.640674 3.890207 14 H 5.046016 4.662525 5.883355 5.345005 4.860816 15 H 4.665081 5.045006 5.351566 5.878536 4.004449 16 H 3.116306 3.659279 3.648269 4.383973 2.751757 6 7 8 9 10 6 C 0.000000 7 H 2.810655 0.000000 8 H 4.090195 1.804422 0.000000 9 H 1.080179 3.848653 5.169385 0.000000 10 H 1.081455 2.235512 3.848631 1.804406 0.000000 11 C 3.413902 3.570930 4.649803 3.839759 3.135712 12 C 3.956582 3.128564 3.842223 4.648556 3.578228 13 H 2.751662 3.667121 4.724320 3.051438 2.805502 14 H 4.004397 4.314274 5.564804 4.230917 3.608895 15 H 4.862201 3.602430 4.233947 5.563752 4.321301 16 H 3.892014 2.799112 3.054568 4.723848 3.674027 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082935 2.123633 0.000000 14 H 1.081057 2.125795 1.806302 0.000000 15 H 2.125794 1.081057 3.099724 2.524036 0.000000 16 H 2.123636 1.082933 2.514061 3.099726 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259763 1.9644890 1.4821887 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67606 -0.62068 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 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 0.21365 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 0.49950 -0.07296 0.32683 -0.29068 0.03011 2 1PX -0.06158 -0.00083 -0.06727 -0.15333 0.00618 3 1PY -0.05595 0.01113 0.22311 0.22249 0.01848 4 1PZ 0.07385 -0.00765 0.08339 0.18952 0.00151 5 2 C 1S 0.49952 -0.07301 -0.32677 -0.29070 -0.03024 6 1PX -0.06076 -0.00095 0.06871 -0.15475 -0.00610 7 1PY 0.05638 -0.01108 0.22263 -0.22136 0.01830 8 1PZ 0.07420 -0.00773 -0.08353 0.18967 -0.00139 9 3 H 1S 0.17747 -0.02869 0.14406 -0.20638 0.01939 10 4 H 1S 0.17748 -0.02868 -0.14403 -0.20640 -0.01944 11 5 C 1S 0.36984 -0.03656 0.47503 0.36557 0.00419 12 1PX 0.06525 -0.02042 0.06625 -0.08775 0.02688 13 1PY -0.11144 0.01436 -0.02013 0.09125 -0.00646 14 1PZ -0.08296 0.01209 -0.08254 0.10773 -0.01287 15 6 C 1S 0.36986 -0.03675 -0.47501 0.36557 -0.00401 16 1PX 0.06580 -0.02044 -0.06606 -0.08817 -0.02681 17 1PY 0.11096 -0.01424 -0.01963 -0.09062 -0.00640 18 1PZ -0.08318 0.01211 0.08279 0.10794 0.01290 19 7 H 1S 0.15106 -0.00522 0.16745 0.23256 -0.01439 20 8 H 1S 0.12371 -0.01014 0.21239 0.21837 -0.00262 21 9 H 1S 0.12372 -0.01020 -0.21239 0.21837 0.00281 22 10 H 1S 0.15105 -0.00543 -0.16745 0.23257 0.01431 23 11 C 1S 0.07336 0.59534 -0.01447 -0.02069 0.44376 24 1PX 0.00924 -0.00103 -0.00510 0.01365 -0.00220 25 1PY 0.01893 0.18299 0.01087 -0.01308 -0.32415 26 1PZ 0.00005 0.00064 0.00044 0.00121 0.00112 27 12 C 1S 0.07336 0.59535 0.01428 -0.02049 -0.44375 28 1PX 0.00912 -0.00216 0.00518 0.01376 0.00019 29 1PY -0.01899 -0.18297 0.01088 0.01313 -0.32417 30 1PZ 0.00007 0.00080 -0.00043 0.00121 -0.00082 31 13 H 1S 0.04039 0.22582 -0.01963 0.00575 0.30988 32 14 H 1S 0.02617 0.22913 -0.00775 -0.01080 0.31488 33 15 H 1S 0.02617 0.22913 0.00767 -0.01067 -0.31487 34 16 H 1S 0.04037 0.22584 0.01955 0.00591 -0.30989 6 7 8 9 10 O O O O O Eigenvalues -- -0.67606 -0.62068 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.30568 0.01049 -0.00446 -0.01042 -0.00007 2 1PX 0.08901 -0.19582 0.00645 0.19387 0.03869 3 1PY 0.16437 -0.30565 -0.00604 -0.29788 -0.02611 4 1PZ -0.10799 0.23591 -0.05693 -0.23899 0.00102 5 2 C 1S -0.30567 0.01049 -0.00480 -0.01040 0.00053 6 1PX -0.08640 -0.19239 0.00634 0.19598 0.03733 7 1PY 0.16504 0.30707 0.00619 0.29645 0.02583 8 1PZ 0.10913 0.23691 -0.05704 -0.23906 0.00301 9 3 H 1S 0.26381 -0.26117 0.02705 0.11399 0.00831 10 4 H 1S -0.26381 -0.26118 0.02694 0.11403 0.00684 11 5 C 1S -0.23733 -0.05450 -0.01212 0.01605 0.01071 12 1PX 0.20604 -0.09020 -0.04038 -0.27994 -0.00128 13 1PY -0.13680 -0.36291 0.02504 0.11783 0.01455 14 1PZ -0.25419 0.10531 -0.00099 0.34455 0.05063 15 6 C 1S 0.23732 -0.05449 -0.01193 0.01603 0.01101 16 1PX -0.20567 -0.08662 -0.04069 -0.27889 -0.00127 17 1PY -0.13529 0.36357 -0.02542 -0.11577 -0.00977 18 1PZ 0.25532 0.10610 -0.00070 0.34610 0.05090 19 7 H 1S -0.26024 0.14079 0.00850 0.27944 0.02679 20 8 H 1S -0.19625 -0.26262 0.01140 0.08465 0.01423 21 9 H 1S 0.19624 -0.26262 0.01202 0.08462 0.01088 22 10 H 1S 0.26026 0.14080 0.00842 0.27946 0.02828 23 11 C 1S -0.02854 -0.00425 0.00075 -0.00645 0.00168 24 1PX 0.00669 0.03095 0.49857 -0.03024 -0.00480 25 1PY 0.02058 -0.00101 0.00410 -0.05554 0.61015 26 1PZ -0.00007 -0.00622 -0.24636 0.03332 0.00353 27 12 C 1S 0.02871 -0.00441 0.00076 -0.00661 0.00168 28 1PX -0.00700 0.03104 0.49853 -0.02970 -0.00858 29 1PY 0.02044 0.00069 -0.00740 0.05564 -0.61011 30 1PZ 0.00012 -0.00624 -0.24636 0.03322 0.00409 31 13 H 1S -0.01268 0.01482 0.30131 -0.00140 -0.24881 32 14 H 1S -0.02367 -0.01758 -0.30533 0.04297 -0.24458 33 15 H 1S 0.02391 -0.01775 -0.30532 0.04273 -0.24458 34 16 H 1S 0.01240 0.01481 0.30131 -0.00131 -0.24880 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S -0.04870 -0.08272 0.05118 0.00653 -0.00419 2 1PX 0.18457 -0.22591 -0.07219 0.03901 0.43148 3 1PY 0.01345 0.00595 -0.42022 0.00519 0.02281 4 1PZ -0.22335 0.27358 0.13526 0.00058 0.34488 5 2 C 1S 0.04868 0.08271 0.05110 -0.00783 -0.00304 6 1PX -0.18137 0.21785 -0.06857 -0.04012 0.43685 7 1PY 0.01450 0.00423 0.42065 -0.00480 -0.02749 8 1PZ 0.22607 -0.28019 0.13566 -0.00626 0.33747 9 3 H 1S 0.16872 -0.31501 -0.23514 0.02433 0.01169 10 4 H 1S -0.16874 0.31507 -0.23527 -0.01839 0.01736 11 5 C 1S -0.04201 0.03545 -0.00228 0.00783 0.00018 12 1PX 0.02540 0.24943 0.09816 0.01559 0.33234 13 1PY 0.49506 0.11098 0.32603 -0.01463 -0.02320 14 1PZ -0.02468 -0.30341 -0.07682 0.05936 0.27766 15 6 C 1S 0.04188 -0.03545 -0.00256 -0.00777 -0.00116 16 1PX -0.01937 -0.25140 0.09389 -0.02092 0.33046 17 1PY 0.49532 0.11289 -0.32705 -0.00621 0.01894 18 1PZ 0.02620 0.30122 -0.07915 -0.05901 0.27967 19 7 H 1S -0.15329 -0.28753 -0.20828 0.03118 0.01051 20 8 H 1S 0.33662 0.11970 0.27374 -0.01025 -0.01640 21 9 H 1S -0.33673 -0.11978 0.27385 0.00340 -0.01673 22 10 H 1S 0.15303 0.28759 -0.20875 -0.02581 0.01355 23 11 C 1S -0.00130 -0.00419 0.00351 0.00221 0.01227 24 1PX 0.00454 0.03617 -0.00424 0.44927 0.01765 25 1PY -0.00181 0.00301 -0.00471 -0.00303 -0.03798 26 1PZ -0.00049 -0.01397 -0.03954 -0.22194 -0.05725 27 12 C 1S 0.00144 0.00411 0.00352 -0.00240 0.01225 28 1PX -0.00378 -0.03657 -0.01571 -0.44907 0.01427 29 1PY 0.00428 0.00282 0.00474 -0.00046 0.03781 30 1PZ -0.00019 0.01403 -0.03389 0.22349 -0.05553 31 13 H 1S 0.00271 0.02486 0.01091 0.34830 0.03006 32 14 H 1S -0.00246 -0.02943 -0.00545 -0.34661 -0.00275 33 15 H 1S 0.00446 0.02944 0.00345 0.34664 0.00003 34 16 H 1S 0.00021 -0.02514 0.00203 -0.34869 0.02729 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 0.00259 0.00002 0.00040 0.00017 0.00118 2 1PX 0.02525 -0.32820 -0.33827 -0.02300 -0.43714 3 1PY -0.01228 0.00202 0.00271 -0.00063 0.00220 4 1PZ 0.03157 -0.26784 -0.27611 -0.01905 -0.35699 5 2 C 1S 0.00267 -0.00011 0.00026 -0.00019 -0.00130 6 1PX 0.02563 0.32917 -0.33978 0.02308 0.43921 7 1PY 0.01202 -0.00131 0.00092 -0.00087 -0.00229 8 1PZ 0.03108 0.26669 -0.27432 0.01890 0.35440 9 3 H 1S -0.01047 -0.00071 0.00030 0.00104 -0.00128 10 4 H 1S -0.01012 -0.00012 -0.00044 -0.00106 0.00026 11 5 C 1S -0.00810 0.00084 -0.00056 0.00465 -0.00044 12 1PX 0.03177 -0.43572 0.43002 0.00815 0.32863 13 1PY 0.01775 0.00375 -0.00362 -0.00206 -0.00300 14 1PZ -0.00188 -0.35580 0.35231 0.01414 0.26884 15 6 C 1S -0.00808 -0.00050 -0.00023 -0.00457 0.00098 16 1PX 0.03110 0.43789 0.43229 -0.00824 -0.32966 17 1PY -0.01787 -0.00043 -0.00066 -0.00189 0.00088 18 1PZ -0.00177 0.35317 0.34958 -0.01401 -0.26755 19 7 H 1S -0.01816 0.00068 -0.00040 -0.00099 -0.00042 20 8 H 1S 0.01243 -0.00028 0.00096 -0.00065 0.00110 21 9 H 1S 0.01230 0.00011 0.00087 0.00063 -0.00125 22 10 H 1S -0.01785 -0.00076 -0.00038 0.00094 0.00048 23 11 C 1S 0.00085 0.01346 0.00670 -0.00033 -0.00600 24 1PX 0.31471 0.04054 0.01147 0.31265 -0.02062 25 1PY -0.00221 -0.00949 -0.00707 -0.00023 0.00405 26 1PZ 0.63024 -0.02638 0.00111 0.63331 -0.02663 27 12 C 1S 0.00087 -0.01343 0.00671 0.00031 0.00604 28 1PX 0.31485 -0.04042 0.01157 -0.31266 0.02070 29 1PY 0.00086 -0.00915 0.00701 0.00110 0.00398 30 1PZ 0.63018 0.02657 0.00115 -0.63328 0.02660 31 13 H 1S 0.00202 0.02826 -0.00303 0.00098 0.00287 32 14 H 1S -0.00088 -0.02568 0.00073 -0.00059 0.00278 33 15 H 1S -0.00096 0.02568 0.00072 0.00059 -0.00279 34 16 H 1S 0.00210 -0.02822 -0.00304 -0.00096 -0.00292 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21365 0.21535 1 1 C 1S -0.27562 -0.02252 0.00690 0.37224 0.05926 2 1PX 0.01782 -0.25648 -0.00395 0.12717 -0.05800 3 1PY 0.58441 0.01611 0.00373 0.02068 0.03643 4 1PZ -0.01879 0.31333 0.00418 -0.15431 0.07266 5 2 C 1S 0.27560 -0.02256 0.00704 -0.37266 -0.05983 6 1PX -0.01234 -0.25416 -0.00400 -0.12616 0.05830 7 1PY 0.58452 -0.01430 -0.00372 0.02187 0.03637 8 1PZ 0.01979 0.31543 0.00416 0.15456 -0.07307 9 3 H 1S -0.05689 0.40059 0.00016 -0.45723 0.02043 10 4 H 1S 0.05691 0.40068 0.00006 0.45732 -0.02020 11 5 C 1S 0.01078 -0.09655 0.00393 -0.13907 -0.03053 12 1PX 0.00449 -0.20191 -0.01258 0.02962 -0.07832 13 1PY 0.14215 0.02494 0.01080 0.17520 0.03563 14 1PZ -0.00249 0.24681 -0.00081 -0.03495 0.08434 15 6 C 1S -0.01078 -0.09656 0.00389 0.13932 0.03080 16 1PX -0.00312 -0.20124 -0.01268 -0.02755 0.07824 17 1PY 0.14222 -0.02345 -0.01078 0.17610 0.03600 18 1PZ 0.00278 0.24763 -0.00075 0.03533 -0.08491 19 7 H 1S 0.09146 -0.23747 -0.00124 0.23435 -0.06946 20 8 H 1S -0.22330 0.08130 -0.00867 -0.06313 0.00088 21 9 H 1S 0.22333 0.08133 -0.00869 0.06360 -0.00019 22 10 H 1S -0.09148 -0.23756 -0.00122 -0.23460 0.06910 23 11 C 1S -0.00070 0.00045 -0.01227 0.00164 0.05298 24 1PX -0.00025 -0.00233 0.38665 0.00016 0.00853 25 1PY 0.00064 0.00011 0.01031 0.01919 0.57279 26 1PZ 0.00123 0.00319 -0.19069 0.00282 -0.00469 27 12 C 1S 0.00069 0.00048 -0.01226 -0.00173 -0.05296 28 1PX 0.00024 -0.00228 0.38658 0.00004 -0.00497 29 1PY 0.00063 -0.00005 -0.01287 0.01912 0.57285 30 1PZ -0.00125 0.00324 -0.19072 -0.00293 0.00415 31 13 H 1S 0.00133 0.00362 -0.38522 0.01017 0.25454 32 14 H 1S 0.00049 -0.00293 0.40621 0.00857 0.26442 33 15 H 1S -0.00048 -0.00296 0.40622 -0.00838 -0.26441 34 16 H 1S -0.00133 0.00358 -0.38524 -0.01022 -0.25457 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 -0.26213 0.25937 -0.05496 0.04565 -0.29535 2 1PX 0.20348 -0.09874 0.08364 -0.08190 -0.06698 3 1PY -0.14921 0.16075 -0.06692 -0.23807 -0.23827 4 1PZ -0.25174 0.12204 -0.10300 0.09767 0.07909 5 2 C 1S 0.26298 0.25791 -0.05482 -0.04446 -0.29544 6 1PX -0.20414 -0.09884 0.08337 0.07963 -0.06404 7 1PY -0.14827 -0.15938 0.06676 -0.23955 0.23773 8 1PZ 0.25252 0.12188 -0.10352 -0.09893 0.07959 9 3 H 1S -0.01736 -0.10735 -0.03591 0.14993 0.33785 10 4 H 1S 0.01686 -0.10667 -0.03578 -0.15142 0.33725 11 5 C 1S 0.15710 -0.10624 0.43863 0.19632 0.10614 12 1PX 0.26291 -0.05677 -0.09100 0.04702 0.20541 13 1PY -0.14563 0.45010 0.05187 0.37541 0.14095 14 1PZ -0.32464 0.07497 0.11157 -0.05304 -0.24805 15 6 C 1S -0.15740 -0.10547 0.43915 -0.19596 0.10520 16 1PX -0.26250 -0.05971 -0.09077 -0.04430 0.20252 17 1PY -0.14501 -0.44901 -0.05189 0.37610 -0.14096 18 1PZ 0.32623 0.07335 0.11199 0.05510 -0.24910 19 7 H 1S 0.22168 0.16982 -0.37971 0.04834 0.22328 20 8 H 1S -0.01083 -0.34636 -0.33332 -0.46249 -0.21705 21 9 H 1S 0.00984 -0.34639 -0.33426 0.46264 -0.21511 22 10 H 1S -0.22121 0.17030 -0.37977 -0.04991 0.22311 23 11 C 1S 0.01775 0.00394 0.02471 -0.02371 -0.01403 24 1PX 0.00470 -0.00862 -0.00012 -0.00603 -0.00090 25 1PY 0.15474 -0.00296 -0.01868 -0.01383 0.01068 26 1PZ 0.00003 0.00317 0.00477 0.00237 -0.00154 27 12 C 1S -0.01779 0.00380 0.02472 0.02380 -0.01409 28 1PX -0.00385 -0.00865 0.00001 0.00596 -0.00094 29 1PY 0.15474 0.00382 0.01865 -0.01380 -0.01066 30 1PZ -0.00017 0.00315 0.00484 -0.00236 -0.00158 31 13 H 1S 0.06641 0.00515 -0.01679 0.01306 0.01182 32 14 H 1S 0.07030 -0.01275 -0.02535 0.00503 0.01346 33 15 H 1S -0.07035 -0.01310 -0.02536 -0.00510 0.01352 34 16 H 1S -0.06632 0.00483 -0.01673 -0.01314 0.01181 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00191 0.00039 0.00813 -0.01973 2 1PX -0.00931 0.02375 0.00907 -0.18602 3 1PY -0.00835 0.00370 0.00616 -0.00309 4 1PZ 0.01033 -0.02893 -0.00827 0.22776 5 2 C 1S -0.00186 -0.00110 0.00817 0.01967 6 1PX 0.00920 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30 1PZ -0.03644 -0.21349 -0.00327 -0.02851 31 13 H 1S -0.21932 0.38242 0.39777 0.05640 32 14 H 1S -0.33569 -0.31575 0.34056 -0.02610 33 15 H 1S 0.33565 0.28445 0.36724 0.02442 34 16 H 1S 0.21926 -0.41598 0.36224 -0.05823 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.03936 1.00724 3 1PY 0.01493 0.02132 0.98053 4 1PZ -0.04866 -0.03385 -0.02609 1.02153 5 2 C 1S 0.26360 -0.02106 -0.47541 0.02206 1.10525 6 1PX -0.01648 0.18815 0.01433 0.08562 0.03897 7 1PY 0.47555 -0.02255 -0.67123 0.02079 -0.01520 8 1PZ 0.02297 0.08509 -0.02302 0.15228 -0.04888 9 3 H 1S 0.56175 0.46726 0.32982 -0.56877 -0.02343 10 4 H 1S -0.02343 0.00347 0.02479 -0.00396 0.56175 11 5 C 1S 0.32463 -0.26685 0.27941 0.32899 -0.00330 12 1PX 0.25824 0.43130 0.20789 0.65552 0.00437 13 1PY -0.30706 0.21606 -0.11121 -0.27543 0.02075 14 1PZ -0.31921 0.65588 -0.26347 0.16100 -0.00505 15 6 C 1S -0.00330 0.00692 0.01262 -0.00857 0.32463 16 1PX 0.00403 0.00665 0.00797 -0.00121 0.25939 17 1PY -0.02078 -0.00144 0.03178 0.00212 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0.00177 -0.00023 0.00001 30 1PZ 0.00632 -0.00012 0.00577 0.00034 -0.00087 31 13 H 1S -0.00704 -0.00098 -0.00246 0.00047 0.00188 32 14 H 1S -0.00234 -0.00019 -0.00139 -0.00012 -0.00021 33 15 H 1S 0.00169 0.00026 0.00139 -0.00022 -0.00013 34 16 H 1S -0.00177 0.00106 -0.00060 0.00185 0.00047 11 12 13 14 15 11 5 C 1S 1.12080 12 1PX -0.03300 1.04426 13 1PY 0.03631 0.03341 1.10263 14 1PZ 0.04071 -0.02991 -0.04152 1.05677 15 6 C 1S -0.01945 0.00489 0.01244 -0.00626 1.12079 16 1PX 0.00519 -0.16357 -0.00108 -0.11633 -0.03315 17 1PY -0.01248 0.00248 0.00438 -0.00279 -0.03607 18 1PZ -0.00595 -0.11417 0.00377 -0.11537 0.04078 19 7 H 1S 0.55286 -0.47523 -0.31530 0.57803 0.00206 20 8 H 1S 0.55677 0.04476 0.80857 -0.04599 0.00669 21 9 H 1S 0.00669 -0.00331 -0.00202 0.00380 0.55677 22 10 H 1S 0.00206 0.00032 -0.01239 0.00002 0.55286 23 11 C 1S -0.00077 -0.00154 0.00085 -0.00237 -0.00763 24 1PX -0.00348 -0.00024 0.00130 -0.00533 -0.00574 25 1PY 0.00054 0.00245 -0.00011 0.00214 0.00454 26 1PZ -0.00539 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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 1PZ 1.02809 27 12 C 1S 0.00000 1.11724 28 1PX 0.00000 0.00000 1.11007 29 1PY 0.00000 0.00000 0.00000 1.03316 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.02814 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 0.85182 32 14 H 1S 0.00000 0.85996 33 15 H 1S 0.00000 0.00000 0.85995 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.00724 3 1PY 0.98053 4 1PZ 1.02153 5 2 C 1S 1.10525 6 1PX 1.00646 7 1PY 0.98085 8 1PZ 1.02199 9 3 H 1S 0.86293 10 4 H 1S 0.86293 11 5 C 1S 1.12080 12 1PX 1.04426 13 1PY 1.10263 14 1PZ 1.05677 15 6 C 1S 1.12079 16 1PX 1.04319 17 1PY 1.10310 18 1PZ 1.05735 19 7 H 1S 0.84514 20 8 H 1S 0.85258 21 9 H 1S 0.85258 22 10 H 1S 0.84517 23 11 C 1S 1.11725 24 1PX 1.11001 25 1PY 1.03319 26 1PZ 1.02809 27 12 C 1S 1.11724 28 1PX 1.11007 29 1PY 1.03316 30 1PZ 1.02814 31 13 H 1S 0.85182 32 14 H 1S 0.85996 33 15 H 1S 0.85995 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114543 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862933 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324461 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324424 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288543 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288614 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.851817 0.000000 0.000000 0.000000 14 H 0.000000 0.859956 0.000000 0.000000 15 H 0.000000 0.000000 0.859950 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.114543 2 C -0.114554 3 H 0.137067 4 H 0.137066 5 C -0.324461 6 C -0.324424 7 H 0.154864 8 H 0.147424 9 H 0.147421 10 H 0.154831 11 C -0.288543 12 C -0.288614 13 H 0.148183 14 H 0.140044 15 H 0.140050 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022524 2 C 0.022513 5 C -0.022173 6 C -0.022172 11 C -0.000316 12 C -0.000377 APT charges: 1 1 C -0.114543 2 C -0.114554 3 H 0.137067 4 H 0.137066 5 C -0.324461 6 C -0.324424 7 H 0.154864 8 H 0.147424 9 H 0.147421 10 H 0.154831 11 C -0.288543 12 C -0.288614 13 H 0.148183 14 H 0.140044 15 H 0.140050 16 H 0.148187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022524 2 C 0.022513 5 C -0.022173 6 C -0.022172 11 C -0.000316 12 C -0.000377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0005 Z= -0.0384 Tot= 0.0949 N-N= 1.329688302363D+02 E-N=-2.239857498811D+02 KE=-2.079572978303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035319 -1.031979 2 O -0.981817 -0.986468 3 O -0.940469 -0.934247 4 O -0.809424 -0.811147 5 O -0.752260 -0.773718 6 O -0.676065 -0.681789 7 O -0.620685 -0.599656 8 O -0.584404 -0.577318 9 O -0.550376 -0.498393 10 O -0.526688 -0.485388 11 O -0.520761 -0.505439 12 O -0.455668 -0.459177 13 O -0.439380 -0.442316 14 O -0.438292 -0.466738 15 O -0.436700 -0.417870 16 O -0.387495 -0.375513 17 O -0.350911 -0.350707 18 V 0.011039 -0.262946 19 V 0.046791 -0.239687 20 V 0.073963 -0.220879 21 V 0.161495 -0.180549 22 V 0.190060 -0.207063 23 V 0.205627 -0.232558 24 V 0.213645 -0.242722 25 V 0.215347 -0.156370 26 V 0.215858 -0.145934 27 V 0.216132 -0.181609 28 V 0.230467 -0.239184 29 V 0.232566 -0.194291 30 V 0.234021 -0.193595 31 V 0.236314 -0.217053 32 V 0.243670 -0.191258 33 V 0.243686 -0.218478 34 V 0.245514 -0.208693 Total kinetic energy from orbitals=-2.079572978303D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 0.093 52.733 -15.584 0.039 24.008 This type of calculation cannot be archived. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 6 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:23:43 2017.