Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5540. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IR C.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=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 -0.38035 -1.41015 0.50962 H -0.26717 -2.48061 0.4007 H -0.0648 -1.04039 1.48026 C -1.26052 -0.70496 -0.28523 H -1.84683 -1.22189 -1.04444 C -1.25991 0.70614 -0.28502 C -0.37891 1.41025 0.50989 H -0.26478 2.48066 0.40144 H -0.06354 1.03978 1.48033 H -1.84589 1.22383 -1.04396 C 1.4563 -0.69144 -0.25379 H 1.29261 -1.24396 -1.17114 H 1.98358 -1.24739 0.51128 C 1.45663 0.69034 -0.25425 H 1.9845 1.24662 0.51017 H 1.29293 1.24224 -1.17199 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380352 -1.410153 0.509621 2 1 0 -0.267166 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264783 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247391 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246621 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081922 0.000000 3 H 1.085562 1.811260 0.000000 4 C 1.379779 2.147137 2.158523 0.000000 5 H 2.145015 2.483567 3.095590 1.089668 0.000000 6 C 2.425649 3.407511 2.755875 1.411097 2.153721 7 C 2.820405 3.893997 2.654413 2.425605 3.391004 8 H 3.894027 4.961266 3.688030 3.407510 4.278118 9 H 2.654211 3.687851 2.080168 2.755738 3.830113 10 H 3.391056 4.278113 3.830226 2.153724 2.445719 11 C 2.114857 2.569008 2.332899 2.717034 3.437605 12 H 2.377262 2.536309 2.985621 2.755690 3.142064 13 H 2.369530 2.568836 2.275442 3.384209 4.134360 14 C 2.893106 3.668152 2.884213 3.054620 3.897926 15 H 3.556823 4.355944 3.220421 3.869302 4.815543 16 H 3.558494 4.332073 3.753430 3.331371 3.993282 6 7 8 9 10 6 C 0.000000 7 C 1.379787 0.000000 8 H 2.147184 1.081918 0.000000 9 H 2.158490 1.085571 1.811246 0.000000 10 H 1.089663 2.145051 2.483689 3.095595 0.000000 11 C 3.054830 2.892798 3.667918 2.883433 3.898341 12 H 3.332185 3.558744 4.332579 3.752987 3.994535 13 H 3.869188 3.555899 4.354943 3.218836 4.815657 14 C 2.716758 2.114562 2.568739 2.332764 3.437278 15 H 3.383882 2.369068 2.567869 2.275621 4.133736 16 H 2.755199 2.377388 2.536892 2.985930 3.141487 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082794 1.818794 0.000000 14 C 1.381778 2.146882 2.149075 0.000000 15 H 2.149119 3.083591 2.494012 1.082797 0.000000 16 H 2.146835 2.486202 3.083612 1.083341 1.818776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992420 3.8661695 2.4557241 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.718761114095 -2.664802975467 0.963044121567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.504870572019 -4.687673542497 0.757203812817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.122452363685 -1.966042722762 2.797287895191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.382041364477 -1.332171886008 -0.539004695157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.489995355093 -2.309043133690 -1.973703672505 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 C6 Shell 6 SP 6 bf 12 - 15 -2.380886741810 1.334414990928 -0.538600293764 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 C7 Shell 7 SP 6 bf 16 - 19 -0.716030459833 2.664990058354 0.963550568171 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 H8 Shell 8 S 6 bf 20 - 20 -0.500367354644 4.687758580173 0.758617327964 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 -0.120063749853 1.964905107630 2.797420176021 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 -3.488232240611 2.312695974305 -1.972794714235 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 2.752000608417 -1.306630347596 -0.479589815813 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 H12 Shell 12 S 6 bf 27 - 27 2.442669447999 -2.350743720264 -2.213139532446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.748424852395 -2.357227370626 0.966181066948 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 C14 Shell 14 SP 6 bf 29 - 32 2.752626107767 1.304551648850 -0.480470428191 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 H15 Shell 15 S 6 bf 33 - 33 3.750167179890 2.355772281504 0.964083470940 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 2.443283608992 2.347497170768 -2.214734461302 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 144.0473190342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860192529 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 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 -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 1 1 C 1S 0.34932 -0.08948 -0.47058 0.36867 -0.04135 2 1PX -0.04143 0.11781 0.05599 0.05842 0.16474 3 1PY 0.09849 -0.03987 0.01111 -0.08497 -0.02312 4 1PZ -0.05783 0.03549 0.05756 0.12103 0.05072 5 2 H 1S 0.12143 -0.01637 -0.22681 0.21650 0.00733 6 3 H 1S 0.16152 -0.00782 -0.17525 0.23629 0.03398 7 4 C 1S 0.42076 -0.30411 -0.28776 -0.26962 -0.18317 8 1PX 0.08920 0.01579 -0.08302 0.14978 0.01607 9 1PY 0.06849 -0.06937 0.20473 -0.20403 0.12115 10 1PZ 0.05902 -0.01165 -0.06469 0.17737 -0.00867 11 5 H 1S 0.13872 -0.12367 -0.13516 -0.18306 -0.11910 12 6 C 1S 0.42079 -0.30391 0.28792 -0.26963 0.18320 13 1PX 0.08917 0.01591 0.08320 0.14998 -0.01598 14 1PY -0.06857 0.06951 0.20458 0.20383 0.12112 15 1PZ 0.05899 -0.01158 0.06472 0.17742 0.00875 16 7 C 1S 0.34940 -0.08912 0.47058 0.36868 0.04135 17 1PX -0.04152 0.11785 -0.05607 0.05852 -0.16480 18 1PY -0.09844 0.03975 0.01117 0.08489 -0.02301 19 1PZ -0.05786 0.03544 -0.05757 0.12106 -0.05062 20 8 H 1S 0.12146 -0.01620 0.22680 0.21653 -0.00736 21 9 H 1S 0.16156 -0.00768 0.17521 0.23630 -0.03391 22 10 H 1S 0.13872 -0.12357 0.13522 -0.18307 0.11910 23 11 C 1S 0.27700 0.50615 -0.11957 -0.12801 0.40902 24 1PX -0.04591 0.04489 0.03282 -0.05741 0.03688 25 1PY 0.06288 0.14403 0.08509 -0.08310 -0.27844 26 1PZ 0.01253 -0.00515 -0.01092 0.06220 -0.00309 27 12 H 1S 0.11890 0.19662 -0.08217 -0.05941 0.27196 28 13 H 1S 0.11318 0.21066 -0.07940 -0.01905 0.28972 29 14 C 1S 0.27704 0.50623 0.11915 -0.12801 -0.40900 30 1PX -0.04596 0.04481 -0.03282 -0.05735 -0.03703 31 1PY -0.06282 -0.14400 0.08524 0.08317 -0.27843 32 1PZ 0.01259 -0.00506 0.01094 0.06220 0.00330 33 15 H 1S 0.11321 0.21072 0.07926 -0.01904 -0.28972 34 16 H 1S 0.11893 0.19666 0.08198 -0.05944 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.23984 0.06006 -0.00915 -0.00424 0.02874 2 1PX -0.14980 -0.01564 0.08301 0.24085 0.00969 3 1PY 0.11933 -0.34619 -0.09873 -0.04828 -0.04936 4 1PZ -0.25298 -0.15544 0.15892 0.30689 0.14763 5 2 H 1S -0.18748 0.26311 0.05771 0.03523 0.03411 6 3 H 1S -0.24389 -0.14810 0.10472 0.23689 0.10506 7 4 C 1S 0.28063 0.00142 0.02501 -0.01988 -0.01983 8 1PX -0.07053 -0.13036 -0.20758 -0.18640 -0.14029 9 1PY -0.16653 -0.29717 0.03817 0.28616 -0.05532 10 1PZ -0.11742 -0.23172 -0.13223 -0.16014 -0.07094 11 5 H 1S 0.25961 0.24397 0.13820 0.04729 0.10227 12 6 C 1S -0.28060 0.00135 0.02511 -0.01994 -0.01971 13 1PX 0.07038 -0.13009 -0.20770 -0.18665 -0.14014 14 1PY -0.16676 0.29731 -0.03789 -0.28597 0.05547 15 1PZ 0.11740 -0.23156 -0.13236 -0.16017 -0.07070 16 7 C 1S 0.23978 0.06018 -0.00931 -0.00420 0.02879 17 1PX 0.14996 -0.01533 0.08319 0.24094 0.00967 18 1PY 0.11900 0.34632 0.09864 0.04803 0.04865 19 1PZ 0.25308 -0.15521 0.15877 0.30687 0.14789 20 8 H 1S 0.18740 0.26319 0.05769 0.03532 0.03364 21 9 H 1S 0.24393 -0.14801 0.10455 0.23689 0.10537 22 10 H 1S -0.25964 0.24388 0.13836 0.04723 0.10220 23 11 C 1S 0.14376 0.01040 -0.00306 -0.02075 0.02206 24 1PX 0.03185 0.00560 0.20017 -0.10993 -0.11554 25 1PY -0.09363 -0.09581 -0.04454 -0.19068 0.56147 26 1PZ -0.04953 -0.13625 0.42621 -0.22200 -0.03002 27 12 H 1S 0.12461 0.11918 -0.24211 0.19870 -0.17014 28 13 H 1S 0.07770 -0.02114 0.28215 -0.07467 -0.25519 29 14 C 1S -0.14378 0.01028 -0.00301 -0.02073 0.02211 30 1PX -0.03181 0.00562 0.20030 -0.10984 -0.11583 31 1PY -0.09366 0.09564 0.04477 0.19058 -0.56142 32 1PZ 0.04991 -0.13622 0.42613 -0.22207 -0.02960 33 15 H 1S -0.07758 -0.02114 0.28218 -0.07461 -0.25518 34 16 H 1S -0.12483 0.11903 -0.24208 0.19868 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05078 0.00670 -0.05271 -0.00570 -0.01051 2 1PX -0.08738 0.31362 0.11167 0.07415 0.10614 3 1PY 0.48470 -0.04626 0.01181 0.32981 0.05720 4 1PZ 0.11774 -0.22422 0.29629 0.03703 0.23680 5 2 H 1S -0.34734 0.08449 -0.05451 -0.26961 -0.06286 6 3 H 1S 0.18673 -0.08986 0.20117 0.15821 0.18469 7 4 C 1S 0.06365 -0.02264 0.06569 -0.04700 0.02024 8 1PX 0.14266 0.28312 -0.25303 0.04245 -0.14704 9 1PY 0.00388 0.18453 -0.02671 -0.38710 0.00511 10 1PZ 0.20144 -0.27743 -0.20494 -0.19819 -0.13785 11 5 H 1S -0.12693 -0.05268 0.27307 0.22219 0.16214 12 6 C 1S -0.06365 -0.02354 -0.06545 -0.04691 -0.02032 13 1PX -0.14297 0.28617 0.24923 0.04223 0.14731 14 1PY 0.00426 -0.18504 -0.02409 0.38712 0.00566 15 1PZ -0.20130 -0.27495 0.20837 -0.19860 0.13733 16 7 C 1S -0.05074 0.00736 0.05262 -0.00577 0.01051 17 1PX 0.08761 0.31224 -0.11592 0.07426 -0.10587 18 1PY 0.48469 0.04640 0.01115 -0.33002 0.05666 19 1PZ -0.11734 -0.22828 -0.29314 0.03763 -0.23676 20 8 H 1S 0.34733 0.08533 0.05313 -0.26978 0.06228 21 9 H 1S -0.18662 -0.09263 -0.19977 0.15879 -0.18438 22 10 H 1S 0.12705 -0.05620 -0.27208 0.22278 -0.16171 23 11 C 1S 0.02238 -0.01003 -0.00102 -0.00358 -0.00033 24 1PX 0.00022 -0.30240 0.12106 -0.16828 -0.15864 25 1PY -0.00314 0.03428 0.00164 -0.10861 0.00089 26 1PZ 0.04533 0.19138 0.26864 0.04952 -0.37570 27 12 H 1S -0.02452 -0.09305 -0.19919 0.03115 0.27938 28 13 H 1S 0.03476 -0.02354 0.20563 0.00904 -0.28240 29 14 C 1S -0.02233 -0.01005 0.00116 -0.00357 0.00033 30 1PX -0.00030 -0.30409 -0.11730 -0.16843 0.15845 31 1PY -0.00391 -0.03400 0.00203 0.10872 0.00105 32 1PZ -0.04555 0.18776 -0.27106 0.04902 0.37579 33 15 H 1S -0.03513 -0.02645 -0.20529 0.00867 0.28234 34 16 H 1S 0.02439 -0.09032 0.20043 0.03150 -0.27946 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05784 0.04405 0.08131 -0.01812 0.04926 2 1PX 0.46839 0.03185 0.47993 0.03070 0.34797 3 1PY 0.16015 0.03708 0.14451 -0.00629 0.09806 4 1PZ -0.26404 0.04440 -0.28354 -0.02182 -0.17983 5 2 H 1S -0.04138 -0.00842 -0.00709 -0.00186 0.02127 6 3 H 1S 0.00730 0.09698 -0.01195 -0.07276 -0.01733 7 4 C 1S 0.00043 -0.00637 0.00424 0.01678 0.05366 8 1PX 0.20909 0.34037 -0.22861 -0.34391 -0.30373 9 1PY 0.03536 0.02148 -0.04726 -0.00923 -0.00280 10 1PZ -0.25623 -0.29475 0.20871 0.29268 0.29847 11 5 H 1S 0.05379 0.00624 0.03357 -0.01096 -0.00103 12 6 C 1S -0.00052 -0.00637 0.00426 -0.01677 -0.05368 13 1PX -0.20406 0.34326 -0.22916 0.34340 0.30367 14 1PY 0.03518 -0.02219 0.04742 -0.00935 -0.00300 15 1PZ 0.25196 -0.29850 0.20930 -0.29233 -0.29857 16 7 C 1S -0.05724 0.04488 0.08130 0.01831 -0.04927 17 1PX -0.46760 0.03852 0.47972 -0.02971 -0.34798 18 1PY 0.15990 -0.03939 -0.14481 -0.00658 0.09831 19 1PZ 0.26476 0.04064 -0.28373 0.02120 0.17999 20 8 H 1S 0.04126 -0.00899 -0.00711 0.00187 -0.02127 21 9 H 1S -0.00591 0.09710 -0.01209 0.07274 0.01732 22 10 H 1S -0.05366 0.00705 0.03352 0.01100 0.00099 23 11 C 1S -0.02608 -0.07493 -0.04544 0.07006 -0.05846 24 1PX -0.21459 0.47894 0.21472 -0.48697 0.34847 25 1PY 0.02351 0.09965 0.04215 -0.07005 0.05617 26 1PZ 0.10767 -0.18650 -0.09105 0.19688 -0.14641 27 12 H 1S -0.07588 -0.02301 -0.04274 -0.03135 0.00198 28 13 H 1S -0.05221 -0.00966 -0.04846 -0.04307 -0.00080 29 14 C 1S 0.02502 -0.07532 -0.04529 -0.07018 0.05850 30 1PX 0.22137 0.47562 0.21356 0.48730 -0.34846 31 1PY 0.02189 -0.10035 -0.04217 -0.07054 0.05646 32 1PZ -0.11029 -0.18509 -0.09070 -0.19716 0.14657 33 15 H 1S 0.05216 -0.01050 -0.04864 0.04304 0.00078 34 16 H 1S 0.07548 -0.02399 -0.04275 0.03120 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03955 -0.14398 -0.02939 -0.01835 0.14551 2 1PX -0.12990 0.22015 0.00119 0.00912 -0.10922 3 1PY 0.22595 -0.08943 0.00155 -0.03994 0.40402 4 1PZ -0.02701 0.31191 -0.00562 -0.01830 0.07994 5 2 H 1S 0.24690 0.04550 0.02632 -0.02845 0.29812 6 3 H 1S -0.07520 -0.20587 0.01985 0.03844 -0.28614 7 4 C 1S 0.14340 0.07213 -0.00602 0.02408 -0.24204 8 1PX -0.05688 0.29657 -0.00656 0.00117 -0.07225 9 1PY 0.56925 -0.06251 -0.03718 -0.01684 0.15079 10 1PZ -0.04727 0.29522 0.00643 0.00449 -0.06973 11 5 H 1S 0.11080 0.31069 -0.01462 -0.02061 0.16613 12 6 C 1S -0.14335 0.07220 0.00645 0.02402 -0.24194 13 1PX 0.05748 0.29675 0.00664 0.00115 -0.07236 14 1PY 0.56921 0.06205 -0.03688 0.01758 -0.15062 15 1PZ 0.04751 0.29516 -0.00627 0.00464 -0.06973 16 7 C 1S -0.03961 -0.14402 0.02901 -0.01893 0.14543 17 1PX 0.13017 0.22029 -0.00097 0.00923 -0.10950 18 1PY 0.22589 0.08903 0.00231 0.03988 -0.40393 19 1PZ 0.02715 0.31198 0.00535 -0.01826 0.07987 20 8 H 1S -0.24690 0.04562 -0.02684 -0.02792 0.29815 21 9 H 1S 0.07518 -0.20595 -0.01917 0.03871 -0.28616 22 10 H 1S -0.11075 0.31072 0.01437 -0.02088 0.16605 23 11 C 1S 0.01088 0.00308 0.20500 -0.02668 0.01626 24 1PX -0.00022 -0.01140 -0.06951 -0.17144 -0.00044 25 1PY 0.02360 -0.00194 0.62768 0.01564 -0.01621 26 1PZ 0.00049 -0.00453 0.02230 -0.39954 -0.04760 27 12 H 1S 0.00330 -0.00750 0.16338 -0.36722 -0.06328 28 13 H 1S 0.00906 0.00533 0.16905 0.41085 0.02786 29 14 C 1S -0.01088 0.00310 -0.20542 -0.02314 0.01618 30 1PX 0.00024 -0.01145 0.06675 -0.17294 -0.00048 31 1PY 0.02360 0.00178 0.62726 -0.02697 0.01622 32 1PZ -0.00048 -0.00453 -0.02986 -0.39905 -0.04768 33 15 H 1S -0.00909 0.00541 -0.16174 0.41392 0.02792 34 16 H 1S -0.00327 -0.00744 -0.16991 -0.36427 -0.06330 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21335 0.16673 0.39964 -0.00826 0.18656 2 1PX -0.23190 0.01939 0.04578 0.01073 0.05085 3 1PY 0.03883 0.11577 -0.14269 0.01533 -0.36968 4 1PZ -0.34143 0.15118 0.14480 -0.01120 -0.00755 5 2 H 1S -0.14857 0.00147 -0.38441 0.00008 -0.43411 6 3 H 1S 0.20145 -0.31406 -0.32119 -0.00306 -0.02490 7 4 C 1S -0.35220 -0.34023 -0.00632 -0.07383 0.15176 8 1PX -0.24862 0.13164 -0.05826 0.04255 0.07867 9 1PY 0.03124 -0.05539 0.03311 0.00478 0.28417 10 1PZ -0.17397 0.15572 -0.08052 0.07040 0.10153 11 5 H 1S 0.04815 0.39981 -0.05177 0.11432 0.10982 12 6 C 1S 0.35233 0.34025 -0.00607 0.07371 -0.15114 13 1PX 0.24861 -0.13166 -0.05834 -0.04250 -0.07861 14 1PY 0.03106 -0.05521 -0.03314 0.00473 0.28477 15 1PZ 0.17387 -0.15565 -0.08056 -0.07034 -0.10173 16 7 C 1S -0.21340 -0.16694 0.39964 0.00829 -0.18661 17 1PX 0.23204 -0.01932 0.04596 -0.01079 -0.05091 18 1PY 0.03849 0.11585 0.14278 0.01539 -0.36987 19 1PZ 0.34137 -0.15121 0.14485 0.01115 0.00790 20 8 H 1S 0.14858 -0.00133 -0.38457 -0.00014 0.43438 21 9 H 1S -0.20139 0.31424 -0.32110 0.00310 0.02446 22 10 H 1S -0.04837 -0.39978 -0.05195 -0.11412 -0.11068 23 11 C 1S 0.00713 0.08894 0.09925 -0.47067 0.02688 24 1PX 0.01921 0.03850 0.02246 -0.13201 -0.00493 25 1PY 0.00771 0.02375 -0.06790 -0.03106 0.04019 26 1PZ -0.00269 0.01452 -0.01958 -0.06241 -0.02911 27 12 H 1S -0.00431 -0.03595 -0.10357 0.25289 -0.01890 28 13 H 1S -0.00315 -0.07166 -0.07822 0.40774 0.02311 29 14 C 1S -0.00717 -0.08900 0.09910 0.47083 -0.02673 30 1PX -0.01917 -0.03851 0.02254 0.13201 0.00499 31 1PY 0.00769 0.02372 0.06788 -0.03095 0.04033 32 1PZ 0.00282 -0.01451 -0.01954 0.06225 0.02910 33 15 H 1S 0.00306 0.07171 -0.07821 -0.40779 -0.02329 34 16 H 1S 0.00448 0.03600 -0.10338 -0.25315 0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09262 -0.00081 0.10162 -0.31172 2 1PX -0.12663 0.00477 0.04618 -0.02350 3 1PY -0.14354 -0.02437 0.01128 -0.08959 4 1PZ -0.22879 -0.01027 0.05692 -0.17364 5 2 H 1S -0.19965 -0.02463 -0.06156 0.10423 6 3 H 1S 0.17199 0.01557 -0.12829 0.38444 7 4 C 1S -0.29807 0.01265 0.01753 -0.06274 8 1PX 0.06822 0.01020 -0.03849 0.19797 9 1PY 0.24370 0.02367 -0.01499 0.05195 10 1PZ 0.12834 0.01392 -0.02862 0.26132 11 5 H 1S 0.39651 0.01082 -0.05127 0.28375 12 6 C 1S -0.29832 -0.01261 0.01760 0.06275 13 1PX 0.06796 -0.01042 -0.03856 -0.19795 14 1PY -0.24320 0.02371 0.01492 0.05221 15 1PZ 0.12812 -0.01408 -0.02867 -0.26126 16 7 C 1S 0.09218 0.00157 0.10176 0.31163 17 1PX -0.12657 -0.00451 0.04619 0.02341 18 1PY 0.14299 -0.02433 -0.01126 -0.08969 19 1PZ -0.22858 0.01058 0.05686 0.17356 20 8 H 1S -0.19872 0.02404 -0.06174 -0.10417 21 9 H 1S 0.17197 -0.01637 -0.12832 -0.38434 22 10 H 1S 0.39633 -0.01105 -0.05136 -0.28375 23 11 C 1S -0.04493 -0.10872 -0.35898 0.06481 24 1PX -0.00377 0.16383 -0.05275 -0.01037 25 1PY 0.03321 -0.00437 0.27300 -0.01623 26 1PZ 0.00735 0.45135 0.04599 0.00111 27 12 H 1S 0.04546 0.42749 0.37299 -0.05674 28 13 H 1S 0.04079 -0.27008 0.33236 -0.05597 29 14 C 1S -0.04516 0.10653 -0.35946 -0.06468 30 1PX -0.00378 -0.16422 -0.05180 0.01039 31 1PY -0.03316 -0.00628 -0.27288 -0.01614 32 1PZ 0.00756 -0.45096 0.04901 -0.00110 33 15 H 1S 0.04083 0.27203 0.33051 0.05583 34 16 H 1S 0.04572 -0.42516 0.37548 0.05663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03117 0.98519 3 1PY -0.03051 0.00297 1.08811 4 1PZ 0.03544 0.02438 0.04792 1.07118 5 2 H 1S 0.55287 0.07244 -0.80675 -0.10569 0.86534 6 3 H 1S 0.55216 0.24681 0.30633 0.70779 -0.00635 7 4 C 1S 0.29853 -0.33385 0.25629 -0.27038 -0.01343 8 1PX 0.36395 0.19684 0.34404 -0.51646 -0.01604 9 1PY -0.23903 0.30655 -0.06685 0.18103 0.00252 10 1PZ 0.25178 -0.62751 0.12805 0.07671 -0.00266 11 5 H 1S -0.01270 0.01419 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 0.00241 -0.01311 -0.00891 0.04892 13 1PX 0.00709 0.00220 0.01876 0.01478 -0.00311 14 1PY 0.00748 -0.02565 0.01553 -0.00070 -0.06705 15 1PZ -0.01580 0.02079 -0.00114 -0.01489 0.00970 16 7 C 1S -0.03376 -0.04143 -0.02945 0.01850 0.01343 17 1PX -0.04136 -0.22932 -0.07213 0.12787 0.01321 18 1PY 0.02947 0.07234 0.02695 -0.04459 -0.00996 19 1PZ 0.01850 0.12802 0.04454 -0.11509 -0.00217 20 8 H 1S 0.01343 0.01323 0.00996 -0.00218 0.00219 21 9 H 1S 0.00453 0.00088 0.01642 0.00242 0.00060 22 10 H 1S 0.03982 -0.05908 0.02671 -0.02003 -0.01274 23 11 C 1S 0.01373 0.10902 0.04821 -0.06667 -0.00498 24 1PX -0.13453 -0.39999 -0.14894 0.22195 0.00257 25 1PY -0.01938 -0.08565 -0.01725 0.04980 -0.00106 26 1PZ 0.04802 0.17381 0.05787 -0.09421 -0.00024 27 12 H 1S 0.00667 0.01391 0.00271 -0.01081 0.00619 28 13 H 1S -0.00044 0.02487 0.00038 -0.01251 0.00680 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.00903 30 1PX 0.03244 0.00868 0.00738 0.01816 0.00543 31 1PY -0.00093 0.02250 0.01016 -0.01456 -0.01366 32 1PZ -0.01397 -0.00302 -0.00281 -0.00980 -0.00214 33 15 H 1S 0.00898 0.03445 0.01418 -0.02081 -0.00197 34 16 H 1S 0.00881 0.03339 0.01339 -0.01840 -0.00232 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10056 8 1PX -0.02993 -0.05278 1.00958 9 1PY 0.00608 -0.02896 0.02692 0.99305 10 1PZ 0.00069 -0.03462 0.00524 0.02303 1.05070 11 5 H 1S 0.07758 0.56720 -0.42561 -0.37981 -0.56422 12 6 C 1S -0.01653 0.28490 -0.01638 0.48757 0.03095 13 1PX 0.03883 -0.01679 0.36986 -0.01399 -0.24245 14 1PY 0.01707 -0.48757 0.01318 -0.64804 -0.01655 15 1PZ -0.03440 0.03080 -0.24249 0.01647 0.31148 16 7 C 1S 0.00452 -0.00277 0.00709 -0.00748 -0.01580 17 1PX 0.00085 0.00241 0.00221 0.02565 0.02080 18 1PY -0.01641 0.01311 -0.01876 0.01551 0.00113 19 1PZ 0.00241 -0.00890 0.01476 0.00069 -0.01488 20 8 H 1S 0.00060 0.04892 -0.00304 0.06705 0.00971 21 9 H 1S 0.04886 -0.01653 0.03881 -0.01710 -0.03439 22 10 H 1S 0.00759 -0.01954 0.00765 -0.01995 -0.01000 23 11 C 1S 0.00531 -0.00181 -0.02102 -0.00428 0.02366 24 1PX -0.02224 0.00221 -0.00766 0.00050 0.01320 25 1PY 0.00135 0.00068 0.02389 0.00597 -0.02095 26 1PZ 0.01235 0.00571 -0.00272 -0.00784 0.00323 27 12 H 1S 0.00104 0.00072 -0.02826 -0.00428 0.02080 28 13 H 1S 0.00610 0.00801 -0.03158 -0.00794 0.03349 29 14 C 1S -0.00851 -0.00625 -0.03935 -0.00578 0.02948 30 1PX 0.05382 0.01329 0.21614 0.02313 -0.17247 31 1PY -0.00736 -0.00013 -0.02941 -0.00578 0.02470 32 1PZ -0.01925 -0.00548 -0.08631 -0.01107 0.06740 33 15 H 1S 0.00584 0.00204 0.00865 0.00212 -0.00719 34 16 H 1S 0.00253 0.00161 0.00248 -0.00098 -0.00104 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10057 13 1PX 0.00767 -0.05277 1.00954 14 1PY 0.01995 0.02903 -0.02694 0.99312 15 1PZ -0.01000 -0.03460 0.00521 -0.02305 1.05070 16 7 C 1S 0.03981 0.29852 0.36422 0.23861 0.25177 17 1PX -0.05914 -0.33416 0.19596 -0.30663 -0.62775 18 1PY -0.02664 -0.25587 -0.34408 -0.06614 -0.12746 19 1PZ -0.02001 -0.27040 -0.51674 -0.18055 0.07682 20 8 H 1S -0.01274 -0.01343 -0.01605 -0.00252 -0.00266 21 9 H 1S 0.00759 0.00167 -0.02993 -0.00605 0.00069 22 10 H 1S -0.01510 0.56721 -0.42536 0.38036 -0.56403 23 11 C 1S 0.00421 -0.00624 -0.03933 0.00580 0.02949 24 1PX -0.02532 0.01330 0.21623 -0.02328 -0.17262 25 1PY -0.00141 0.00012 0.02923 -0.00578 -0.02456 26 1PZ 0.00861 -0.00548 -0.08628 0.01112 0.06742 27 12 H 1S 0.00669 0.00161 0.00247 0.00098 -0.00103 28 13 H 1S 0.00014 0.00203 0.00866 -0.00212 -0.00719 29 14 C 1S 0.00346 -0.00181 -0.02101 0.00429 0.02367 30 1PX -0.00329 0.00221 -0.00772 -0.00047 0.01324 31 1PY 0.00007 -0.00068 -0.02387 0.00600 0.02095 32 1PZ 0.00161 0.00572 -0.00273 0.00784 0.00325 33 15 H 1S 0.00248 0.00802 -0.03164 0.00796 0.03356 34 16 H 1S 0.00308 0.00072 -0.02821 0.00429 0.02076 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03120 0.98517 18 1PY 0.03047 -0.00289 1.08815 19 1PZ 0.03545 0.02437 -0.04794 1.07112 20 8 H 1S 0.55288 0.07313 0.80673 -0.10535 0.86534 21 9 H 1S 0.55214 0.24664 -0.30685 0.70763 -0.00634 22 10 H 1S -0.01270 0.01421 0.00701 0.02011 -0.01991 23 11 C 1S -0.00427 0.00869 0.00408 -0.01255 0.00903 24 1PX 0.03245 0.00863 -0.00737 0.01818 0.00545 25 1PY 0.00090 -0.02250 0.01019 0.01455 0.01367 26 1PZ -0.01399 -0.00304 0.00282 -0.00978 -0.00215 27 12 H 1S 0.00883 0.03343 -0.01344 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03435 -0.01417 -0.02079 -0.00197 29 14 C 1S 0.01376 0.10902 -0.04830 -0.06674 -0.00498 30 1PX -0.13457 -0.39970 0.14919 0.22207 0.00256 31 1PY 0.01950 0.08596 -0.01742 -0.05003 0.00106 32 1PZ 0.04810 0.17390 -0.05808 -0.09435 -0.00026 33 15 H 1S -0.00043 0.02492 -0.00040 -0.01254 0.00681 34 16 H 1S 0.00666 0.01386 -0.00272 -0.01078 0.00618 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.07758 0.86249 23 11 C 1S -0.00851 0.00346 1.11901 24 1PX 0.05384 -0.00330 0.01110 1.02285 25 1PY 0.00732 -0.00006 -0.05838 -0.00964 1.02276 26 1PZ -0.01923 0.00160 -0.00605 0.03900 0.00817 27 12 H 1S 0.00253 0.00308 0.55445 -0.14436 -0.39671 28 13 H 1S 0.00585 0.00247 0.55473 0.38368 -0.39849 29 14 C 1S 0.00531 0.00421 0.30557 -0.07387 0.49434 30 1PX -0.02223 -0.02529 -0.07407 0.66159 0.05139 31 1PY -0.00135 0.00143 -0.49429 -0.05219 -0.64643 32 1PZ 0.01235 0.00861 0.03047 -0.22477 -0.01973 33 15 H 1S 0.00607 0.00015 -0.00972 0.01903 -0.01502 34 16 H 1S 0.00107 0.00670 -0.00744 0.01683 -0.01202 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69500 0.85614 28 13 H 1S 0.59536 -0.01059 0.86256 29 14 C 1S 0.03012 -0.00745 -0.00971 1.11901 30 1PX -0.22464 0.01685 0.01900 0.01114 1.02284 31 1PY 0.02043 0.01202 0.01500 0.05837 0.00967 32 1PZ 0.19352 0.00263 -0.01897 -0.00609 0.03904 33 15 H 1S -0.01896 0.07690 -0.02605 0.55474 0.38409 34 16 H 1S 0.00265 -0.02617 0.07692 0.55443 -0.14434 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00814 1.11570 33 15 H 1S 0.39873 0.59491 0.86254 34 16 H 1S 0.39627 -0.69528 -0.01059 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00958 9 1PY 0.00000 0.00000 0.00000 0.99305 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00954 14 1PY 0.00000 0.00000 0.00000 0.99312 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 C 1S 1.12397 17 1PX 0.00000 0.98517 18 1PY 0.00000 0.00000 1.08815 19 1PZ 0.00000 0.00000 0.00000 1.07112 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85080 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11570 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98519 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10056 8 1PX 1.00958 9 1PY 0.99305 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00954 14 1PY 0.99312 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98517 18 1PY 1.08815 19 1PZ 1.07112 20 8 H 1S 0.86534 21 9 H 1S 0.85080 22 10 H 1S 0.86249 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02274 32 1PZ 1.11570 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153925 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280352 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268459 2 H 0.134661 3 H 0.149204 4 C -0.153897 5 H 0.137503 6 C -0.153925 7 C -0.268416 8 H 0.134659 9 H 0.149204 10 H 0.137506 11 C -0.280352 12 H 0.143861 13 H 0.137443 14 C -0.280298 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016394 6 C -0.016419 7 C 0.015446 11 C 0.000953 14 C 0.001009 APT charges: 1 1 C -0.268459 2 H 0.134661 3 H 0.149204 4 C -0.153897 5 H 0.137503 6 C -0.153925 7 C -0.268416 8 H 0.134659 9 H 0.149204 10 H 0.137506 11 C -0.280352 12 H 0.143861 13 H 0.137443 14 C -0.280298 15 H 0.137457 16 H 0.143850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016394 6 C -0.016419 7 C 0.015446 11 C 0.000953 14 C 0.001009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440473190342D+02 E-N=-2.461447130628D+02 KE=-2.102704693396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952663 -0.971429 3 O -0.926202 -0.941248 4 O -0.805966 -0.818330 5 O -0.751838 -0.777566 6 O -0.656492 -0.680202 7 O -0.619263 -0.613091 8 O -0.588257 -0.586491 9 O -0.530472 -0.499590 10 O -0.512343 -0.489804 11 O -0.501738 -0.505141 12 O -0.462287 -0.453820 13 O -0.461046 -0.480589 14 O -0.440226 -0.447715 15 O -0.429250 -0.457706 16 O -0.327549 -0.360863 17 O -0.325326 -0.354729 18 V 0.017322 -0.260070 19 V 0.030663 -0.254565 20 V 0.098262 -0.218327 21 V 0.184948 -0.168035 22 V 0.193655 -0.188131 23 V 0.209693 -0.151710 24 V 0.210099 -0.237057 25 V 0.216292 -0.211603 26 V 0.218225 -0.178906 27 V 0.224920 -0.243701 28 V 0.229011 -0.244546 29 V 0.234954 -0.245864 30 V 0.238254 -0.189010 31 V 0.239727 -0.207088 32 V 0.244454 -0.201747 33 V 0.244613 -0.228609 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102704693396D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.482 0.000 60.149 7.641 -0.005 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006948 0.000005349 -0.000008178 2 1 0.000003779 0.000003241 -0.000001040 3 1 0.000001710 -0.000001680 -0.000003172 4 6 0.000003684 -0.000004909 0.000004292 5 1 -0.000001088 -0.000000996 0.000001729 6 6 0.000005026 -0.000001796 -0.000000838 7 6 0.000004398 -0.000005094 -0.000000551 8 1 -0.000000849 -0.000001288 -0.000006068 9 1 -0.000000887 0.000006037 0.000002568 10 1 0.000001055 0.000003186 0.000001762 11 6 -0.000013402 0.000002284 0.000002291 12 1 -0.000000410 -0.000000127 0.000005017 13 1 -0.000003049 -0.000000030 -0.000001920 14 6 -0.000011890 -0.000003214 -0.000000050 15 1 0.000000934 -0.000004818 0.000001524 16 1 0.000004040 0.000003852 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013402 RMS 0.000004241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371018 -1.415020 0.518413 2 1 0 -0.245745 -2.483808 0.408413 3 1 0 -0.024856 -1.036506 1.475538 4 6 0 -1.232274 -0.710814 -0.278712 5 1 0 -1.814962 -1.219256 -1.046855 6 6 0 -1.231658 0.711972 -0.278495 7 6 0 -0.369571 1.415106 0.518689 8 1 0 -0.243352 2.483828 0.409160 9 1 0 -0.023599 1.035867 1.475605 10 1 0 -1.814039 1.221161 -1.046370 11 6 0 1.499089 -0.684156 -0.256008 12 1 0 1.309176 -1.246636 -1.162615 13 1 0 1.999968 -1.250067 0.519904 14 6 0 1.499417 0.683015 -0.256481 15 1 0 2.000864 1.249288 0.518804 16 1 0 1.309528 1.244891 -1.163472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081712 0.000000 3 H 1.085905 1.811693 0.000000 4 C 1.368604 2.142169 2.154374 0.000000 5 H 2.138542 2.485827 3.098442 1.089992 0.000000 6 C 2.428963 3.414217 2.755028 1.422786 2.158764 7 C 2.830127 3.902439 2.654203 2.428917 3.388207 8 H 3.902467 4.967637 3.684787 3.414216 4.278173 9 H 2.654009 3.684612 2.072374 2.754890 3.828494 10 H 3.388260 4.278169 3.828610 2.158767 2.440417 11 C 2.152020 2.593193 2.333412 2.731588 3.448870 12 H 2.382700 2.533082 2.963722 2.743604 3.126402 13 H 2.376717 2.564717 2.249168 3.372828 4.124242 14 C 2.915603 3.676472 2.877508 3.066821 3.902363 15 H 3.567122 4.358377 3.200584 3.864093 4.806821 16 H 3.567646 4.335077 3.734933 3.326911 3.980962 6 7 8 9 10 6 C 0.000000 7 C 1.368610 0.000000 8 H 2.142216 1.081709 0.000000 9 H 2.154340 1.085914 1.811681 0.000000 10 H 1.089987 2.138576 2.485951 3.098446 0.000000 11 C 3.067028 2.915296 3.676231 2.876725 3.902784 12 H 3.327710 3.567891 4.335571 3.734477 3.982211 13 H 3.863993 3.566212 4.357376 3.199013 4.806956 14 C 2.731317 2.151734 2.592923 2.333282 3.448552 15 H 3.372475 2.376227 2.563711 2.249326 4.123596 16 H 2.743139 2.382857 2.533687 2.964059 3.125851 11 12 13 14 15 11 C 0.000000 12 H 1.083691 0.000000 13 H 1.083132 1.818811 0.000000 14 C 1.367172 2.140286 2.142460 0.000000 15 H 2.142503 3.087918 2.499356 1.083135 0.000000 16 H 2.140245 2.491528 3.087925 1.083694 1.818795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834587 3.8275157 2.4374847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9261588532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.049991 -0.000025 0.007910 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879383314 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010083598 -0.003798205 0.003813435 2 1 -0.000418774 -0.000208926 0.000279222 3 1 0.000499275 0.000062022 -0.000623489 4 6 0.000149859 -0.002570972 0.000626749 5 1 0.000233090 0.000162396 -0.000291558 6 6 0.000153328 0.002564523 0.000623159 7 6 -0.010084724 0.003806468 0.003826104 8 1 -0.000422833 0.000211019 0.000274210 9 1 0.000496455 -0.000057971 -0.000617847 10 1 0.000234678 -0.000160229 -0.000291330 11 6 0.010437991 0.002410116 -0.004158537 12 1 -0.000363514 -0.000021914 0.000296006 13 1 -0.000457329 -0.000020754 0.000056962 14 6 0.010439062 -0.002419835 -0.004166355 15 1 -0.000455036 0.000016472 0.000060577 16 1 -0.000357928 0.000025789 0.000292693 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439062 RMS 0.003362762 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 = 0.000023873 at pt 19 Maximum DWI gradient std dev = 0.034082602 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388173 -1.421088 0.524130 2 1 0 -0.255088 -2.488554 0.414092 3 1 0 -0.014589 -1.034530 1.467259 4 6 0 -1.231711 -0.715466 -0.277328 5 1 0 -1.811188 -1.216682 -1.052848 6 6 0 -1.231081 0.716611 -0.277112 7 6 0 -0.386736 1.421195 0.524424 8 1 0 -0.252746 2.488589 0.414759 9 1 0 -0.013390 1.033982 1.467384 10 1 0 -1.810227 1.218597 -1.052377 11 6 0 1.516394 -0.679125 -0.262886 12 1 0 1.302451 -1.248723 -1.159411 13 1 0 1.993372 -1.252147 0.522507 14 6 0 1.516735 0.677969 -0.263359 15 1 0 1.994288 1.251305 0.521466 16 1 0 1.302910 1.247022 -1.160262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081344 0.000000 3 H 1.085580 1.811405 0.000000 4 C 1.360806 2.139088 2.150993 0.000000 5 H 2.133920 2.488176 3.100305 1.090158 0.000000 6 C 2.433565 3.421024 2.754846 1.432077 2.162386 7 C 2.842284 3.913521 2.656693 2.433538 3.387514 8 H 3.913551 4.977144 3.684677 3.421012 4.279211 9 H 2.656606 3.684576 2.068512 2.754794 3.827419 10 H 3.387558 4.279247 3.827461 2.162401 2.435279 11 C 2.190269 2.621161 2.337440 2.748384 3.462053 12 H 2.392118 2.537523 2.946162 2.735765 3.115626 13 H 2.387530 2.568274 2.229759 3.365847 4.117970 14 C 2.941913 3.691228 2.876221 3.081527 3.909995 15 H 3.580197 4.365520 3.186715 3.861777 4.801153 16 H 3.579909 4.342866 3.720908 3.324942 3.972277 6 7 8 9 10 6 C 0.000000 7 C 1.360815 0.000000 8 H 2.139096 1.081346 0.000000 9 H 2.150990 1.085585 1.811406 0.000000 10 H 1.090154 2.133934 2.488195 3.100306 0.000000 11 C 3.081704 2.941617 3.690999 2.875554 3.910378 12 H 3.325623 3.580100 4.343288 3.720514 3.973397 13 H 3.861670 3.579341 4.364604 3.185321 4.801271 14 C 2.748121 2.190020 2.620926 2.337412 3.461719 15 H 3.365505 2.387079 2.567376 2.229969 4.117327 16 H 2.735397 2.392364 2.538158 2.946617 3.115135 11 12 13 14 15 11 C 0.000000 12 H 1.083499 0.000000 13 H 1.082915 1.818305 0.000000 14 C 1.357095 2.135642 2.137783 0.000000 15 H 2.137791 3.090974 2.503452 1.082922 0.000000 16 H 2.135627 2.495746 3.091003 1.083503 1.818304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607199 3.7813781 2.4150969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7320702609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000350 0.000002 -0.000118 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109546239752 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015317372 -0.005880878 0.005784848 2 1 -0.000833337 -0.000402482 0.000505138 3 1 0.000633197 0.000050355 -0.000722201 4 6 0.000032952 -0.003473702 0.000854819 5 1 0.000276743 0.000218686 -0.000430098 6 6 0.000040070 0.003469915 0.000856582 7 6 -0.015321156 0.005897366 0.005792737 8 1 -0.000833112 0.000403363 0.000503919 9 1 0.000632314 -0.000049279 -0.000720665 10 1 0.000277284 -0.000219233 -0.000430690 11 6 0.016016326 0.003372026 -0.006362525 12 1 -0.000380075 -0.000084533 0.000285906 13 1 -0.000434199 -0.000087749 0.000079492 14 6 0.016023006 -0.003387172 -0.006363855 15 1 -0.000435576 0.000087646 0.000081246 16 1 -0.000377065 0.000085670 0.000285347 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023006 RMS 0.005111182 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 = 0.000017233 at pt 45 Maximum DWI gradient std dev = 0.020770238 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405134 -1.427566 0.530359 2 1 0 -0.267374 -2.494179 0.421170 3 1 0 -0.006742 -1.033896 1.459995 4 6 0 -1.231696 -0.719250 -0.276360 5 1 0 -1.808174 -1.214110 -1.058442 6 6 0 -1.231059 0.720392 -0.276143 7 6 0 -0.403699 1.427691 0.530662 8 1 0 -0.265027 2.494224 0.421827 9 1 0 -0.005554 1.033357 1.460127 10 1 0 -1.807208 1.216019 -1.057977 11 6 0 1.534113 -0.675304 -0.269905 12 1 0 1.298430 -1.250508 -1.157152 13 1 0 1.989547 -1.253951 0.523862 14 6 0 1.534459 0.674131 -0.270381 15 1 0 1.990443 1.253109 0.522838 16 1 0 1.298924 1.248814 -1.158008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081001 0.000000 3 H 1.085318 1.810943 0.000000 4 C 1.354885 2.137016 2.148125 0.000000 5 H 2.130346 2.490360 3.101638 1.090351 0.000000 6 C 2.438508 3.427594 2.755113 1.439642 2.165029 7 C 2.855258 3.925767 2.660948 2.438487 3.387759 8 H 3.925793 4.988404 3.686751 3.427584 4.280682 9 H 2.660879 3.686665 2.067253 2.755075 3.826713 10 H 3.387797 4.280717 3.826745 2.165041 2.430129 11 C 2.228677 2.651650 2.344222 2.766165 3.476058 12 H 2.404408 2.547462 2.932551 2.731221 3.108385 13 H 2.400975 2.577286 2.215838 3.361943 4.114359 14 C 2.969906 3.709857 2.878690 3.097283 3.919144 15 H 3.595117 4.376100 3.177641 3.861489 4.797615 16 H 3.594079 4.353974 3.710723 3.324848 3.966101 6 7 8 9 10 6 C 0.000000 7 C 1.354891 0.000000 8 H 2.137022 1.081003 0.000000 9 H 2.148125 1.085322 1.810946 0.000000 10 H 1.090349 2.130356 2.490372 3.101640 0.000000 11 C 3.097447 2.969615 3.709624 2.878040 3.919514 12 H 3.325498 3.594262 4.354376 3.710333 3.967188 13 H 3.861390 3.594284 4.375195 3.176287 4.797741 14 C 2.765911 2.228448 2.651422 2.344215 3.475729 15 H 3.361582 2.400513 2.576376 2.216035 4.113698 16 H 2.730884 2.404689 2.548111 2.933039 3.107915 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082737 1.817543 0.000000 14 C 1.349436 2.132208 2.134345 0.000000 15 H 2.134352 3.093437 2.507061 1.082743 0.000000 16 H 2.132198 2.499322 3.093457 1.083337 1.817543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353454 3.7317435 2.3909073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4984354180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106583137754 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017285249 -0.006995973 0.006920963 2 1 -0.001226287 -0.000538628 0.000697134 3 1 0.000505138 -0.000056599 -0.000664177 4 6 -0.000422336 -0.003233964 0.000646498 5 1 0.000229721 0.000234316 -0.000447897 6 6 -0.000416665 0.003231274 0.000647592 7 6 -0.017287508 0.007013712 0.006930272 8 1 -0.001225865 0.000539643 0.000696361 9 1 0.000504237 0.000057565 -0.000663453 10 1 0.000230071 -0.000234743 -0.000448417 11 6 0.018577696 0.002837197 -0.007353848 12 1 -0.000179768 -0.000094387 0.000200083 13 1 -0.000204320 -0.000098995 -0.000002462 14 6 0.018584096 -0.002854046 -0.007357015 15 1 -0.000206009 0.000098716 -0.000001174 16 1 -0.000176952 0.000094911 0.000199540 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584096 RMS 0.005837253 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 = 0.000010756 at pt 45 Maximum DWI gradient std dev = 0.011159572 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421831 -1.434303 0.536953 2 1 0 -0.282877 -2.500626 0.429651 3 1 0 -0.001602 -1.034782 1.454075 4 6 0 -1.232164 -0.722246 -0.275742 5 1 0 -1.806067 -1.211621 -1.063446 6 6 0 -1.231522 0.723386 -0.275524 7 6 0 -0.420399 1.434445 0.537265 8 1 0 -0.280525 2.500683 0.430301 9 1 0 -0.000424 1.034253 1.454214 10 1 0 -1.805099 1.213526 -1.062987 11 6 0 1.552104 -0.672576 -0.277008 12 1 0 1.297457 -1.252007 -1.156000 13 1 0 1.988888 -1.255480 0.523823 14 6 0 1.552456 0.671387 -0.277487 15 1 0 1.989767 1.254637 0.522813 16 1 0 1.297981 1.250316 -1.156861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080679 0.000000 3 H 1.085044 1.810320 0.000000 4 C 1.350606 2.135733 2.145746 0.000000 5 H 2.127668 2.492183 3.102463 1.090564 0.000000 6 C 2.443632 3.433868 2.755970 1.445632 2.166835 7 C 2.868748 3.938943 2.667023 2.443616 3.388807 8 H 3.938967 5.001310 3.691264 3.433859 4.282495 9 H 2.666968 3.691189 2.069036 2.755943 3.826605 10 H 3.388839 4.282528 3.826629 2.166846 2.425147 11 C 2.266977 2.684826 2.354113 2.784711 3.490898 12 H 2.419767 2.563356 2.923565 2.730290 3.105167 13 H 2.417379 2.592330 2.208196 3.361371 4.113761 14 C 2.999175 3.732313 2.885206 3.113892 3.929775 15 H 3.611981 4.390398 3.173995 3.863495 4.796562 16 H 3.610254 4.368718 3.705074 3.327011 3.962950 6 7 8 9 10 6 C 0.000000 7 C 1.350611 0.000000 8 H 2.135737 1.080681 0.000000 9 H 2.145748 1.085048 1.810324 0.000000 10 H 1.090562 2.127676 2.492190 3.102465 0.000000 11 C 3.114046 2.998891 3.732076 2.884569 3.930134 12 H 3.327634 3.610429 4.369103 3.704686 3.964008 13 H 3.863406 3.611169 4.389504 3.172675 4.796696 14 C 2.784464 2.266768 2.684606 2.354123 3.490573 15 H 3.360993 2.416907 2.591412 2.208379 4.113084 16 H 2.729980 2.420082 2.564017 2.924081 3.104717 11 12 13 14 15 11 C 0.000000 12 H 1.083149 0.000000 13 H 1.082538 1.816561 0.000000 14 C 1.343962 2.129848 2.131991 0.000000 15 H 2.131997 3.095314 2.510118 1.082544 0.000000 16 H 2.129843 2.502323 3.095330 1.083151 1.816561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079875 3.6792382 2.3652489 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2281423533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400685868 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017517602 -0.007280803 0.007291436 2 1 -0.001538630 -0.000615216 0.000827550 3 1 0.000294141 -0.000181312 -0.000528699 4 6 -0.000809503 -0.002655822 0.000424266 5 1 0.000155117 0.000227647 -0.000407649 6 6 -0.000805094 0.002654222 0.000425022 7 6 -0.017519105 0.007298229 0.007300372 8 1 -0.001538098 0.000616476 0.000827162 9 1 0.000293490 0.000182091 -0.000528081 10 1 0.000155370 -0.000227998 -0.000408145 11 6 0.019256331 0.002080603 -0.007592790 12 1 0.000076882 -0.000087358 0.000088530 13 1 0.000078368 -0.000093499 -0.000105646 14 6 0.019262290 -0.002097926 -0.007596500 15 1 0.000076749 0.000093181 -0.000104688 16 1 0.000079296 0.000087486 0.000087860 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262290 RMS 0.005979913 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 = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007659993 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438254 -1.441076 0.543711 2 1 0 -0.301383 -2.507668 0.439289 3 1 0 0.001020 -1.037102 1.449555 4 6 0 -1.232982 -0.724607 -0.275344 5 1 0 -1.804788 -1.209229 -1.067821 6 6 0 -1.232336 0.725746 -0.275125 7 6 0 -0.436823 1.441234 0.544031 8 1 0 -0.299024 2.507741 0.439936 9 1 0 0.002192 1.036580 1.449700 10 1 0 -1.803817 1.211130 -1.067368 11 6 0 1.570212 -0.670637 -0.284126 12 1 0 1.299359 -1.253258 -1.155908 13 1 0 1.991226 -1.256776 0.522498 14 6 0 1.570569 0.669432 -0.284608 15 1 0 1.992088 1.255929 0.521498 16 1 0 1.299908 1.251565 -1.156776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080397 0.000000 3 H 1.084763 1.809600 0.000000 4 C 1.347505 2.134920 2.143756 0.000000 5 H 2.125607 2.493502 3.102863 1.090798 0.000000 6 C 2.448709 3.439771 2.757412 1.450353 2.167993 7 C 2.882311 3.952613 2.674665 2.448696 3.390332 8 H 3.952633 5.015410 3.698009 3.439764 4.284451 9 H 2.674620 3.697944 2.073683 2.757393 3.827108 10 H 3.390359 4.284482 3.827125 2.168002 2.420359 11 C 2.304957 2.720456 2.366920 2.803727 3.506406 12 H 2.437884 2.584680 2.919049 2.732694 3.105709 13 H 2.436553 2.612989 2.206493 3.363818 4.115957 14 C 3.029146 3.757951 2.895352 3.131027 3.941551 15 H 3.630550 4.408111 3.175474 3.867630 4.797834 16 H 3.628110 4.386729 3.703792 3.331323 3.962645 6 7 8 9 10 6 C 0.000000 7 C 1.347510 0.000000 8 H 2.134922 1.080398 0.000000 9 H 2.143759 1.084765 1.809605 0.000000 10 H 1.090797 2.125612 2.493505 3.102865 0.000000 11 C 3.131172 3.028866 3.757711 2.894724 3.941901 12 H 3.331924 3.628279 4.387102 3.703404 3.963679 13 H 3.867550 3.629758 4.407227 3.174184 4.797977 14 C 2.803487 2.304765 2.720243 2.366945 3.506085 15 H 3.363423 2.436074 2.612064 2.206663 4.115264 16 H 2.732408 2.438227 2.585353 2.919590 3.105276 11 12 13 14 15 11 C 0.000000 12 H 1.082965 0.000000 13 H 1.082337 1.815417 0.000000 14 C 1.340068 2.128251 2.130410 0.000000 15 H 2.130415 3.096706 2.512706 1.082342 0.000000 16 H 2.128249 2.504824 3.096717 1.082966 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): 4.2798302 3.6249463 2.3387149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9311764867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000421 0.000000 -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) = 0.100220465854 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016866551 -0.007037145 0.007162446 2 1 -0.001750953 -0.000638463 0.000895233 3 1 0.000088048 -0.000289368 -0.000378179 4 6 -0.001065241 -0.002058639 0.000277587 5 1 0.000082460 0.000211474 -0.000345427 6 6 -0.001061944 0.002057849 0.000278034 7 6 -0.016867442 0.007053502 0.007170596 8 1 -0.001750419 0.000639897 0.000895120 9 1 0.000087596 0.000290065 -0.000377629 10 1 0.000082664 -0.000211743 -0.000345892 11 6 0.018867596 0.001439630 -0.007403022 12 1 0.000308693 -0.000074486 -0.000014160 13 1 0.000331685 -0.000081995 -0.000196907 14 6 0.018872839 -0.001456459 -0.007406694 15 1 0.000330247 0.000081588 -0.000196234 16 1 0.000310722 0.000074293 -0.000014873 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872839 RMS 0.005805482 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= -0.0001515632 Current lowest Hessian eigenvalue = 0.0000210496 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493235 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454414 -1.447733 0.550496 2 1 0 -0.322528 -2.515074 0.449797 3 1 0 0.001452 -1.040687 1.446365 4 6 0 -1.234058 -0.726468 -0.275065 5 1 0 -1.804225 -1.206928 -1.071592 6 6 0 -1.233409 0.727605 -0.274846 7 6 0 -0.452983 1.447907 0.550823 8 1 0 -0.320163 2.515163 0.450444 9 1 0 0.002620 1.040173 1.446516 10 1 0 -1.803252 1.208827 -1.071144 11 6 0 1.588342 -0.669247 -0.291214 12 1 0 1.303794 -1.254301 -1.156766 13 1 0 1.996236 -1.257878 0.520061 14 6 0 1.588704 0.668025 -0.291699 15 1 0 1.997083 1.257028 0.519068 16 1 0 1.304365 1.252603 -1.157642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.084473 1.808847 0.000000 4 C 1.345221 2.134343 2.142088 0.000000 5 H 2.123946 2.494252 3.102937 1.091050 0.000000 6 C 2.453593 3.445254 2.759403 1.454073 2.168653 7 C 2.895640 3.966414 2.683580 2.453583 3.392084 8 H 3.966431 5.030237 3.706664 3.445248 4.286373 9 H 2.683543 3.706608 2.080860 2.759389 3.828188 10 H 3.392107 4.286402 3.828201 2.168661 2.415756 11 C 2.342513 2.758188 2.382303 2.823026 3.522444 12 H 2.458343 2.610654 2.918564 2.738010 3.109547 13 H 2.458182 2.638588 2.210062 3.368890 4.120614 14 C 3.059421 3.786125 2.908596 3.148471 3.954195 15 H 3.650556 4.428786 3.181496 3.873651 4.801169 16 H 3.647308 4.407497 3.706428 3.337552 3.964850 6 7 8 9 10 6 C 0.000000 7 C 1.345224 0.000000 8 H 2.134344 1.080163 0.000000 9 H 2.142090 1.084475 1.808851 0.000000 10 H 1.091048 2.123950 2.494253 3.102939 0.000000 11 C 3.148610 3.059146 3.785883 2.907977 3.954537 12 H 3.338133 3.647472 4.407858 3.706040 3.965862 13 H 3.873581 3.649780 4.427911 3.180230 4.801321 14 C 2.822792 2.342338 2.757982 2.382341 3.522125 15 H 3.368482 2.457696 2.637659 2.210219 4.119909 16 H 2.737745 2.458713 2.611338 2.919127 3.109129 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.082142 1.814176 0.000000 14 C 1.337272 2.127170 2.129352 0.000000 15 H 2.129356 3.097715 2.514906 1.082147 0.000000 16 H 2.127169 2.506904 3.097723 1.082791 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): 4.2517409 3.5696931 2.3117431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6161124951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971600281262E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015790416 -0.006500492 0.006746847 2 1 -0.001864070 -0.000620482 0.000908997 3 1 -0.000077603 -0.000367138 -0.000242847 4 6 -0.001210920 -0.001550598 0.000206859 5 1 0.000023218 0.000192181 -0.000281117 6 6 -0.001208515 0.001550395 0.000207060 7 6 -0.015790842 0.006515456 0.006754009 8 1 -0.001863585 0.000622022 0.000909070 9 1 -0.000077892 0.000367776 -0.000242342 10 1 0.000023395 -0.000192376 -0.000281542 11 6 0.017907634 0.000977640 -0.006983096 12 1 0.000483581 -0.000060887 -0.000094658 13 1 0.000524988 -0.000069490 -0.000262955 14 6 0.017912013 -0.000993474 -0.006986417 15 1 0.000523752 0.000069003 -0.000262505 16 1 0.000485264 0.000060465 -0.000095363 ------------------------------------------------------------------- Cartesian Forces: Max 0.017912013 RMS 0.005466928 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119305 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470336 -1.454178 0.557224 2 1 0 -0.345870 -2.522624 0.460891 3 1 0 0.000060 -1.045330 1.444360 4 6 0 -1.235336 -0.727937 -0.274834 5 1 0 -1.804258 -1.204708 -1.074822 6 6 0 -1.234685 0.729074 -0.274615 7 6 0 -0.468906 1.454366 0.557559 8 1 0 -0.343499 2.522733 0.461540 9 1 0 0.001224 1.044823 1.444516 10 1 0 -1.803283 1.206605 -1.074380 11 6 0 1.606454 -0.668231 -0.298245 12 1 0 1.310356 -1.255170 -1.158433 13 1 0 2.003543 -1.258823 0.516711 14 6 0 1.606820 0.666994 -0.298734 15 1 0 2.004376 1.257967 0.515723 16 1 0 1.310946 1.253466 -1.159317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079977 0.000000 3 H 1.084176 1.808114 0.000000 4 C 1.343492 2.133857 2.140693 0.000000 5 H 2.122536 2.494437 3.102780 1.091314 0.000000 6 C 2.458206 3.450291 2.761880 1.457011 2.168931 7 C 2.908544 3.980067 2.693478 2.458198 3.393893 8 H 3.980082 5.045358 3.716859 3.450285 4.288128 9 H 2.693448 3.716810 2.090154 2.761869 3.829781 10 H 3.393912 4.288154 3.829792 2.168937 2.411313 11 C 2.379621 2.797612 2.399871 2.842514 3.538904 12 H 2.480715 2.640404 2.921548 2.745773 3.116145 13 H 2.481911 2.668342 2.218120 3.376199 4.127379 14 C 3.089759 3.816241 2.924399 3.166110 3.967498 15 H 3.671736 4.451913 3.191368 3.881305 4.806277 16 H 3.667535 4.430460 3.712415 3.345418 3.969164 6 7 8 9 10 6 C 0.000000 7 C 1.343495 0.000000 8 H 2.133857 1.079978 0.000000 9 H 2.140696 1.084178 1.808118 0.000000 10 H 1.091312 2.122539 2.494436 3.102782 0.000000 11 C 3.166243 3.089488 3.815998 2.923788 3.967834 12 H 3.345982 3.667695 4.430812 3.712027 3.970158 13 H 3.881244 3.670976 4.451046 3.190124 4.806436 14 C 2.842285 2.379460 2.797414 2.399920 3.538589 15 H 3.375778 2.481420 2.667412 2.218266 4.126662 16 H 2.745528 2.481108 2.641099 2.922131 3.115740 11 12 13 14 15 11 C 0.000000 12 H 1.082633 0.000000 13 H 1.081957 1.812906 0.000000 14 C 1.335225 2.126426 2.128641 0.000000 15 H 2.128644 3.098439 2.516790 1.081961 0.000000 16 H 2.126427 2.508637 3.098444 1.082633 1.812905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242980 3.5140528 2.2846287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2896099818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000443 0.000000 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) = 0.942814570754E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-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=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-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 -0.014530128 -0.005830440 0.006191265 2 1 -0.001890282 -0.000574189 0.000881760 3 1 -0.000196608 -0.000413046 -0.000133600 4 6 -0.001286232 -0.001149114 0.000187266 5 1 -0.000020239 0.000172613 -0.000223934 6 6 -0.001284493 0.001149331 0.000187302 7 6 -0.014530199 0.005843922 0.006197405 8 1 -0.001889869 0.000575750 0.000881959 9 1 -0.000196775 0.000413640 -0.000133144 10 1 -0.000020093 -0.000172744 -0.000224317 11 6 0.016667454 0.000662572 -0.006450865 12 1 0.000597666 -0.000048434 -0.000150755 13 1 0.000655429 -0.000057662 -0.000302740 14 6 0.016670943 -0.000677192 -0.006453734 15 1 0.000654380 0.000057126 -0.000302439 16 1 0.000599047 0.000047868 -0.000151428 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670943 RMS 0.005051463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252758 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486050 -1.460356 0.563852 2 1 0 -0.370945 -2.530135 0.472318 3 1 0 -0.002832 -1.050818 1.443377 4 6 0 -1.236793 -0.729100 -0.274605 5 1 0 -1.804774 -1.202555 -1.077597 6 6 0 -1.236140 0.730238 -0.274386 7 6 0 -0.484620 1.460559 0.564193 8 1 0 -0.368569 2.530263 0.472970 9 1 0 -0.001669 1.050318 1.443539 10 1 0 -1.803798 1.204451 -1.077159 11 6 0 1.624541 -0.667473 -0.305209 12 1 0 1.318655 -1.255897 -1.160770 13 1 0 2.012794 -1.259635 0.512633 14 6 0 1.624910 0.666220 -0.305701 15 1 0 2.013614 1.258772 0.511649 16 1 0 1.319263 1.254184 -1.161662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079840 0.000000 3 H 1.083875 1.807440 0.000000 4 C 1.342147 2.133381 2.139538 0.000000 5 H 2.121285 2.494107 3.102472 1.091586 0.000000 6 C 2.462515 3.454875 2.764764 1.459338 2.168913 7 C 2.920916 3.993370 2.704089 2.462510 3.395653 8 H 3.993383 5.060399 3.728216 3.454871 4.289625 9 H 2.704064 3.728174 2.101137 2.764756 3.831808 10 H 3.395669 4.289647 3.831816 2.168918 2.407006 11 C 2.416304 2.838313 2.419266 2.862161 3.555714 12 H 2.504613 2.673089 2.927450 2.755561 3.124992 13 H 2.507416 2.701482 2.229941 3.385414 4.135930 14 C 3.120032 3.847783 2.942284 3.183901 3.981316 15 H 3.693874 4.476995 3.204431 3.890370 4.812892 16 H 3.688534 4.455083 3.721182 3.354654 3.975204 6 7 8 9 10 6 C 0.000000 7 C 1.342150 0.000000 8 H 2.133380 1.079841 0.000000 9 H 2.139541 1.083876 1.807444 0.000000 10 H 1.091585 2.121287 2.494105 3.102473 0.000000 11 C 3.184029 3.119766 3.847540 2.941681 3.981647 12 H 3.355203 3.688690 4.455428 3.720794 3.976181 13 H 3.890317 3.693128 4.476136 3.203207 4.813058 14 C 2.861937 2.416155 2.838123 2.419324 3.555401 15 H 3.384982 2.506921 2.700552 2.230076 4.135202 16 H 2.755333 2.505027 2.673794 2.928052 3.124599 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081787 1.811662 0.000000 14 C 1.333693 2.125904 2.128155 0.000000 15 H 2.128158 3.098953 2.518407 1.081790 0.000000 16 H 2.125905 2.510081 3.098957 1.082493 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978533 3.4583874 2.2575516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9564191688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000445 0.000000 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) = 0.916159754463E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013213781 -0.005122632 0.005584409 2 1 -0.001846463 -0.000510940 0.000826385 3 1 -0.000275357 -0.000430955 -0.000050920 4 6 -0.001322714 -0.000842977 0.000196244 5 1 -0.000049421 0.000153829 -0.000176890 6 6 -0.001321483 0.000843495 0.000196167 7 6 -0.013213594 0.005134651 0.005589583 8 1 -0.001846127 0.000512470 0.000826651 9 1 -0.000275433 0.000431499 -0.000050506 10 1 -0.000049301 -0.000153909 -0.000177224 11 6 0.015313904 0.000450678 -0.005874726 12 1 0.000659526 -0.000037688 -0.000185248 13 1 0.000731961 -0.000046917 -0.000320557 14 6 0.015316558 -0.000464001 -0.005877138 15 1 0.000731072 0.000046353 -0.000320365 16 1 0.000660652 0.000037043 -0.000185866 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316558 RMS 0.004608397 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501587 -1.466240 0.570360 2 1 0 -0.397299 -2.537451 0.483865 3 1 0 -0.006969 -1.056947 1.443266 4 6 0 -1.238429 -0.730023 -0.274346 5 1 0 -1.805675 -1.200461 -1.080003 6 6 0 -1.237775 0.731162 -0.274127 7 6 0 -0.500157 1.466457 0.570707 8 1 0 -0.394919 2.537601 0.484522 9 1 0 -0.005807 1.056455 1.443433 10 1 0 -1.804697 1.202356 -1.079570 11 6 0 1.642618 -0.666895 -0.312103 12 1 0 1.328359 -1.256504 -1.163649 13 1 0 2.023696 -1.260331 0.507983 14 6 0 1.642990 0.665626 -0.312597 15 1 0 2.024504 1.259460 0.507002 16 1 0 1.328981 1.254781 -1.164549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079746 0.000000 3 H 1.083575 1.806848 0.000000 4 C 1.341074 2.132881 2.138590 0.000000 5 H 2.120137 2.493341 3.102068 1.091862 0.000000 6 C 2.466517 3.459015 2.767970 1.461185 2.168666 7 C 2.932697 4.006170 2.715172 2.466513 3.397304 8 H 4.006181 5.075053 3.740384 3.459011 4.290814 9 H 2.715151 3.740347 2.113402 2.767965 3.834179 10 H 3.397317 4.290834 3.834185 2.168671 2.402817 11 C 2.452613 2.879897 2.440204 2.881986 3.572826 12 H 2.529719 2.707956 2.935801 2.767028 3.135651 13 H 2.534432 2.737305 2.244932 3.396281 4.146006 14 C 3.150187 3.880314 2.961871 3.201855 3.995558 15 H 3.716799 4.503576 3.220126 3.900677 4.820795 16 H 3.710101 4.480886 3.732231 3.365042 3.982642 6 7 8 9 10 6 C 0.000000 7 C 1.341076 0.000000 8 H 2.132880 1.079747 0.000000 9 H 2.138592 1.083576 1.806852 0.000000 10 H 1.091861 2.120138 2.493339 3.102070 0.000000 11 C 3.201979 3.149925 3.880072 2.961274 3.995883 12 H 3.365577 3.710252 4.481226 3.731843 3.983604 13 H 3.900633 3.716065 4.502725 3.218920 4.820969 14 C 2.881767 2.452475 2.879715 2.440271 3.572515 15 H 3.395840 2.533934 2.736377 2.245056 4.145268 16 H 2.766815 2.530151 2.708670 2.936420 3.135268 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081632 1.810486 0.000000 14 C 1.332521 2.125527 2.127816 0.000000 15 H 2.127819 3.099317 2.519791 1.081635 0.000000 16 H 2.125529 2.511286 3.099319 1.082371 1.810485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726107 3.4029049 2.2306116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6197698740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000439 0.000000 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) = 0.891768023114E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011909754 -0.004429311 0.004975754 2 1 -0.001750009 -0.000439740 0.000753712 3 1 -0.000323677 -0.000426439 0.000009206 4 6 -0.001340489 -0.000614398 0.000218470 5 1 -0.000067094 0.000136109 -0.000139906 6 6 -0.001339629 0.000615134 0.000218334 7 6 -0.011909393 0.004439945 0.004980066 8 1 -0.001749746 0.000441191 0.000754006 9 1 -0.000323687 0.000426936 0.000009576 10 1 -0.000067001 -0.000136148 -0.000140192 11 6 0.013941265 0.000307636 -0.005293740 12 1 0.000681250 -0.000028732 -0.000202551 13 1 0.000766687 -0.000037345 -0.000322001 14 6 0.013943185 -0.000319672 -0.005295748 15 1 0.000765934 0.000036777 -0.000321881 16 1 0.000682157 0.000028057 -0.000203106 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943185 RMS 0.004165214 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442519 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516973 -1.471812 0.576740 2 1 0 -0.424503 -2.544450 0.495358 3 1 0 -0.012180 -1.063526 1.443908 4 6 0 -1.240263 -0.730757 -0.274037 5 1 0 -1.806879 -1.198421 -1.082124 6 6 0 -1.239608 0.731897 -0.273819 7 6 0 -0.515542 1.472042 0.577092 8 1 0 -0.422118 2.544623 0.496019 9 1 0 -0.011018 1.063041 1.444081 10 1 0 -1.805900 1.200316 -1.081695 11 6 0 1.660713 -0.666446 -0.318928 12 1 0 1.339199 -1.257011 -1.166962 13 1 0 2.036023 -1.260921 0.502880 14 6 0 1.661087 0.665162 -0.319425 15 1 0 2.036819 1.260041 0.501901 16 1 0 1.339835 1.255277 -1.167870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.083279 1.806349 0.000000 4 C 1.340199 2.132350 2.137816 0.000000 5 H 2.119064 2.492230 3.101609 1.092139 0.000000 6 C 2.470219 3.462727 2.771409 1.462654 2.168244 7 C 2.943854 4.018356 2.726509 2.470216 3.398813 8 H 4.018365 5.089074 3.753036 3.462724 4.291675 9 H 2.726490 3.753004 2.126568 2.771405 3.836801 10 H 3.398824 4.291693 3.836806 2.168248 2.398737 11 C 2.488605 2.922000 2.462486 2.902036 3.590218 12 H 2.555780 2.744349 2.946236 2.779907 3.147768 13 H 2.562756 2.775192 2.262661 3.408625 4.157408 14 C 3.180206 3.913459 2.982872 3.220012 4.010167 15 H 3.740385 4.531259 3.238015 3.912113 4.829824 16 H 3.732079 4.507454 3.745154 3.376414 3.991216 6 7 8 9 10 6 C 0.000000 7 C 1.340200 0.000000 8 H 2.132350 1.079689 0.000000 9 H 2.137819 1.083280 1.806352 0.000000 10 H 1.092139 2.119065 2.492227 3.101611 0.000000 11 C 3.220134 3.179948 3.913219 2.982283 4.010489 12 H 3.376937 3.732228 4.507789 3.744766 3.992164 13 H 3.912076 3.739663 4.530415 3.236825 4.830004 14 C 2.901821 2.488476 2.921825 2.462559 3.589908 15 H 3.408175 2.562254 2.774267 2.262775 4.156662 16 H 2.779709 2.556229 2.745071 2.946871 3.147395 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081493 1.809406 0.000000 14 C 1.331608 2.125248 2.127571 0.000000 15 H 2.127574 3.099569 2.520963 1.081496 0.000000 16 H 2.125249 2.512288 3.099571 1.082265 1.809405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486868 3.3477103 2.2038573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2817907729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000425 0.000000 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) = 0.869661258471E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010654206 -0.003776198 0.004391323 2 1 -0.001616807 -0.000367288 0.000672087 3 1 -0.000350626 -0.000405119 0.000051841 4 6 -0.001350862 -0.000446126 0.000244531 5 1 -0.000076085 0.000119427 -0.000111617 6 6 -0.001350278 0.000447019 0.000244374 7 6 -0.010653743 0.003785554 0.004394890 8 1 -0.001616607 0.000368628 0.000672380 9 1 -0.000350593 0.000405571 0.000052169 10 1 -0.000076016 -0.000119434 -0.000111855 11 6 0.012602069 0.000210100 -0.004729810 12 1 0.000674295 -0.000021468 -0.000207002 13 1 0.000770856 -0.000029004 -0.000312205 14 6 0.012603373 -0.000220902 -0.004731480 15 1 0.000770217 0.000028446 -0.000312137 16 1 0.000675013 0.000020795 -0.000207490 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603373 RMS 0.003736938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326933 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532228 -1.477058 0.582992 2 1 0 -0.452147 -2.551035 0.506650 3 1 0 -0.018368 -1.070378 1.445217 4 6 0 -1.242325 -0.731341 -0.273663 5 1 0 -1.808321 -1.196438 -1.084035 6 6 0 -1.241669 0.732482 -0.273445 7 6 0 -0.530796 1.477302 0.583349 8 1 0 -0.449759 2.551230 0.507316 9 1 0 -0.017205 1.069900 1.445395 10 1 0 -1.807340 1.198333 -1.083610 11 6 0 1.678861 -0.666092 -0.325687 12 1 0 1.350971 -1.257434 -1.170618 13 1 0 2.049607 -1.261414 0.497417 14 6 0 1.679236 0.664792 -0.326187 15 1 0 2.050393 1.260525 0.496439 16 1 0 1.351619 1.255688 -1.171533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082993 1.805941 0.000000 4 C 1.339473 2.131797 2.137187 0.000000 5 H 2.118051 2.490867 3.101120 1.092415 0.000000 6 C 2.473633 3.466032 2.774990 1.463823 2.167691 7 C 2.954360 4.029835 2.737895 2.473630 3.400166 8 H 4.029843 5.102266 3.765873 3.466030 4.292215 9 H 2.737879 3.765846 2.140278 2.774987 3.839584 10 H 3.400175 4.292230 3.839588 2.167694 2.394771 11 C 2.524337 2.964286 2.485988 2.922377 3.607880 12 H 2.582600 2.781702 2.958492 2.794009 3.161067 13 H 2.592238 2.814602 2.282836 3.422332 4.169990 14 C 3.210093 3.946892 3.005086 3.238435 4.025117 15 H 3.764543 4.559694 3.257769 3.924612 4.839859 16 H 3.754349 4.534426 3.759632 3.388658 4.000725 6 7 8 9 10 6 C 0.000000 7 C 1.339475 0.000000 8 H 2.131796 1.079662 0.000000 9 H 2.137188 1.082993 1.805944 0.000000 10 H 1.092414 2.118052 2.490865 3.101121 0.000000 11 C 3.238554 3.209839 3.946654 3.004503 4.025435 12 H 3.389170 3.754495 4.534756 3.759244 4.001661 13 H 3.924583 3.763832 4.558858 3.256594 4.840046 14 C 2.922166 2.524217 2.964118 2.486067 3.607572 15 H 3.421874 2.591733 2.813680 2.282940 4.169236 16 H 2.793824 2.583063 2.782432 2.959140 3.160703 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081371 1.808438 0.000000 14 C 1.330884 2.125035 2.127385 0.000000 15 H 2.127388 3.099740 2.521940 1.081373 0.000000 16 H 2.125037 2.513123 3.099740 1.082175 1.808436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261542 3.2928431 2.1773080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9438640656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000403 0.000000 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) = 0.849791445365E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-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=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-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 -0.009465857 -0.003174185 0.003843992 2 1 -0.001460513 -0.000298231 0.000587580 3 1 -0.000363043 -0.000371922 0.000081552 4 6 -0.001359080 -0.000323570 0.000268892 5 1 -0.000078947 0.000103666 -0.000090354 6 6 -0.001358695 0.000324575 0.000268749 7 6 -0.009465353 0.003182375 0.003846927 8 1 -0.001460368 0.000299439 0.000587853 9 1 -0.000362984 0.000372336 0.000081838 10 1 -0.000078903 -0.000103650 -0.000090549 11 6 0.011324997 0.000142898 -0.004194816 12 1 0.000647944 -0.000015727 -0.000202304 13 1 0.000753519 -0.000021925 -0.000295226 14 6 0.011325804 -0.000152545 -0.004196213 15 1 0.000752978 0.000021389 -0.000295193 16 1 0.000648501 0.000015078 -0.000202728 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325804 RMS 0.003331576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547364 -1.481961 0.589117 2 1 0 -0.479851 -2.557132 0.517621 3 1 0 -0.025488 -1.077331 1.447139 4 6 0 -1.244656 -0.731806 -0.273213 5 1 0 -1.809949 -1.194520 -1.085801 6 6 0 -1.244000 0.732949 -0.272995 7 6 0 -0.545931 1.482219 0.589479 8 1 0 -0.477460 2.557349 0.518293 9 1 0 -0.024324 1.076862 1.447322 10 1 0 -1.808968 1.196415 -1.085380 11 6 0 1.697098 -0.665809 -0.332385 12 1 0 1.363519 -1.257788 -1.174539 13 1 0 2.064330 -1.261818 0.491658 14 6 0 1.697474 0.664494 -0.332886 15 1 0 2.065106 1.260919 0.490681 16 1 0 1.364176 1.256029 -1.175462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082720 1.805619 0.000000 4 C 1.338865 2.131234 2.136672 0.000000 5 H 2.117095 2.489344 3.100616 1.092684 0.000000 6 C 2.476765 3.468952 2.778623 1.464756 2.167047 7 C 2.964180 4.040530 2.749134 2.476764 3.401357 8 H 4.040536 5.114481 3.778615 3.468950 4.292455 9 H 2.749120 3.778592 2.154193 2.778620 3.842440 10 H 3.401365 4.292467 3.842443 2.167049 2.390935 11 C 2.559859 3.006447 2.510648 2.943089 3.625817 12 H 2.610021 2.819523 2.972389 2.809202 3.175338 13 H 2.622767 2.855060 2.305280 3.437343 4.183652 14 C 3.239854 3.980324 3.028372 3.257199 4.040400 15 H 3.789205 4.588577 3.279147 3.938148 4.850827 16 H 3.776813 4.561487 3.775417 3.401698 4.011022 6 7 8 9 10 6 C 0.000000 7 C 1.338867 0.000000 8 H 2.131233 1.079658 0.000000 9 H 2.136674 1.082720 1.805622 0.000000 10 H 1.092684 2.117096 2.489342 3.100617 0.000000 11 C 3.257316 3.239604 3.980088 3.027796 4.040715 12 H 3.402200 3.776955 4.561814 3.775029 4.011948 13 H 3.938126 3.788505 4.587749 3.277986 4.851020 14 C 2.942880 2.559746 3.006284 2.510732 3.625510 15 H 3.436878 2.622260 2.854143 2.305375 4.182890 16 H 2.809029 2.610496 2.820260 2.973050 3.174982 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081264 1.807585 0.000000 14 C 1.330302 2.124870 2.127236 0.000000 15 H 2.127238 3.099849 2.522737 1.081267 0.000000 16 H 2.124871 2.513817 3.099848 1.082098 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): 4.1050683 3.2383054 2.1509677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6068999214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000373 0.000000 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) = 0.832065380004E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 -0.008354032 -0.002626807 0.003339666 2 1 -0.001292428 -0.000235545 0.000504522 3 1 -0.000365478 -0.000330937 0.000101777 4 6 -0.001366721 -0.000234847 0.000288213 5 1 -0.000077704 0.000088734 -0.000074445 6 6 -0.001366482 0.000235931 0.000288103 7 6 -0.008353538 0.002633943 0.003342071 8 1 -0.001292327 0.000236611 0.000504765 9 1 -0.000365406 0.000331316 0.000102025 10 1 -0.000077678 -0.000088702 -0.000074599 11 6 0.010125021 0.000096224 -0.003694892 12 1 0.000609196 -0.000011294 -0.000191378 13 1 0.000721489 -0.000016098 -0.000274010 14 6 0.010125440 -0.000104802 -0.003696072 15 1 0.000721034 0.000015591 -0.000274002 16 1 0.000609616 0.000010683 -0.000191742 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125440 RMS 0.002953222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562385 -1.486500 0.595114 2 1 0 -0.507256 -2.562682 0.528171 3 1 0 -0.033533 -1.084219 1.449639 4 6 0 -1.247305 -0.732177 -0.272680 5 1 0 -1.811727 -1.192682 -1.087476 6 6 0 -1.246649 0.733322 -0.272462 7 6 0 -0.560952 1.486770 0.595480 8 1 0 -0.504862 2.562922 0.528848 9 1 0 -0.032367 1.083757 1.449827 10 1 0 -1.810745 1.194578 -1.087058 11 6 0 1.715461 -0.665581 -0.339021 12 1 0 1.376722 -1.258084 -1.178659 13 1 0 2.080106 -1.262140 0.485653 14 6 0 1.715837 0.664250 -0.339525 15 1 0 2.080872 1.261230 0.484676 16 1 0 1.377389 1.256312 -1.179590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805373 0.000000 4 C 1.338351 2.130677 2.136249 0.000000 5 H 2.116197 2.487742 3.100111 1.092945 0.000000 6 C 2.479620 3.471507 2.782218 1.465500 2.166346 7 C 2.973271 4.050368 2.760026 2.479619 3.402388 8 H 4.050373 5.125605 3.790995 3.471505 4.292431 9 H 2.760014 3.790975 2.167976 2.782215 3.845283 10 H 3.402394 4.292441 3.845287 2.166347 2.387260 11 C 2.595207 3.048194 2.536442 2.964257 3.644046 12 H 2.637912 2.857380 2.987808 2.825402 3.190423 13 H 2.654257 2.896146 2.329892 3.453635 4.198323 14 C 3.269491 4.013494 3.052629 3.276384 4.056025 15 H 3.814318 4.617640 3.301967 3.952723 4.862681 16 H 3.799383 4.588360 3.792311 3.415493 4.022003 6 7 8 9 10 6 C 0.000000 7 C 1.338352 0.000000 8 H 2.130676 1.079671 0.000000 9 H 2.136250 1.082465 1.805376 0.000000 10 H 1.092945 2.116198 2.487740 3.100112 0.000000 11 C 3.276500 3.269244 4.013260 3.052059 4.056338 12 H 3.415987 3.799523 4.588685 3.791925 4.022921 13 H 3.952709 3.813627 4.616820 3.300820 4.862880 14 C 2.964050 2.595099 3.048038 2.536530 3.643740 15 H 3.453163 2.653748 2.895233 2.329977 4.197555 16 H 2.825239 2.638398 2.858121 2.988481 3.190074 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081173 1.806847 0.000000 14 C 1.329831 2.124739 2.127108 0.000000 15 H 2.127110 3.099911 2.523370 1.081176 0.000000 16 H 2.124740 2.514396 3.099910 1.082033 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854832 3.1840816 2.1248354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2715409164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000335 0.000000 0.000045 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) = 0.816360466332E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 -0.007323136 -0.002134297 0.002880543 2 1 -0.001121734 -0.000180922 0.000425987 3 1 -0.000360662 -0.000285518 0.000114833 4 6 -0.001372887 -0.000170776 0.000300522 5 1 -0.000074015 0.000074596 -0.000062404 6 6 -0.001372755 0.000171912 0.000300458 7 6 -0.007322689 0.002140484 0.002882507 8 1 -0.001121669 0.000181845 0.000426196 9 1 -0.000360587 0.000285868 0.000115045 10 1 -0.000074005 -0.000074554 -0.000062522 11 6 0.009009146 0.000063686 -0.003232846 12 1 0.000563141 -0.000007936 -0.000176456 13 1 0.000679757 -0.000011451 -0.000250617 14 6 0.009009273 -0.000071285 -0.003233854 15 1 0.000679378 0.000010979 -0.000250628 16 1 0.000563447 0.000007370 -0.000176765 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009273 RMS 0.002603777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577286 -1.490645 0.600982 2 1 0 -0.534030 -2.567646 0.538219 3 1 0 -0.042511 -1.090873 1.452696 4 6 0 -1.250329 -0.732472 -0.272059 5 1 0 -1.813634 -1.190945 -1.089103 6 6 0 -1.249672 0.733620 -0.271841 7 6 0 -0.575851 1.490928 0.601352 8 1 0 -0.531633 2.567908 0.538902 9 1 0 -0.041344 1.090420 1.452888 10 1 0 -1.812653 1.192842 -1.088687 11 6 0 1.733982 -0.665395 -0.345595 12 1 0 1.390488 -1.258334 -1.182919 13 1 0 2.096871 -1.262389 0.479439 14 6 0 1.734359 0.664049 -0.346101 15 1 0 2.097628 1.261467 0.478462 16 1 0 1.391162 1.256547 -1.183857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805192 0.000000 4 C 1.337914 2.130140 2.135896 0.000000 5 H 2.115364 2.486135 3.099618 1.093193 0.000000 6 C 2.482192 3.473715 2.785684 1.466093 2.165622 7 C 2.981573 4.059280 2.770366 2.482191 3.403261 8 H 4.059284 5.135554 3.802753 3.473714 4.292190 9 H 2.770356 3.802736 2.181293 2.785682 3.848033 10 H 3.403266 4.292199 3.848036 2.165624 2.383788 11 C 2.630401 3.089266 2.563359 2.985970 3.662594 12 H 2.666160 2.894889 3.004662 2.842553 3.206204 13 H 2.686632 2.937481 2.356608 3.471211 4.213963 14 C 3.298997 4.046167 3.077773 3.296076 4.072016 15 H 3.839830 4.646643 3.326082 3.968360 4.875403 16 H 3.821977 4.614798 3.810145 3.430021 4.033598 6 7 8 9 10 6 C 0.000000 7 C 1.337915 0.000000 8 H 2.130140 1.079695 0.000000 9 H 2.135897 1.082229 1.805194 0.000000 10 H 1.093193 2.115364 2.486134 3.099618 0.000000 11 C 3.296191 3.298753 4.045936 3.077208 4.072328 12 H 3.430509 3.822114 4.615121 3.809759 4.034509 13 H 3.968353 3.839148 4.645831 3.324947 4.875609 14 C 2.985766 2.630298 3.089114 2.563449 3.662288 15 H 3.470734 2.686121 2.936572 2.356684 4.213189 16 H 2.842398 2.666655 2.895635 3.005344 3.205861 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081097 1.806219 0.000000 14 C 1.329445 2.124634 2.126992 0.000000 15 H 2.126994 3.099940 2.523856 1.081099 0.000000 16 H 2.124635 2.514882 3.099938 1.081977 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674598 3.1301539 2.0989110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9383073785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802535260851E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006375032 -0.001695952 0.002466822 2 1 -0.000955754 -0.000135010 0.000354162 3 1 -0.000350104 -0.000238449 0.000122129 4 6 -0.001375213 -0.000124446 0.000304774 5 1 -0.000069230 0.000061303 -0.000052964 6 6 -0.001375157 0.000125615 0.000304756 7 6 -0.006374664 0.001701288 0.002468421 8 1 -0.000955717 0.000135795 0.000354336 9 1 -0.000350031 0.000238771 0.000122305 10 1 -0.000069233 -0.000061254 -0.000053049 11 6 0.007979737 0.000041027 -0.002809582 12 1 0.000513431 -0.000005427 -0.000159223 13 1 0.000631992 -0.000007860 -0.000226463 14 6 0.007979654 -0.000047735 -0.002810454 15 1 0.000631676 0.000007426 -0.000226489 16 1 0.000513644 0.000004908 -0.000159482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979737 RMS 0.002283904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592052 -1.494362 0.606719 2 1 0 -0.559873 -2.571994 0.547710 3 1 0 -0.052426 -1.097124 1.456284 4 6 0 -1.253783 -0.732707 -0.271352 5 1 0 -1.815671 -1.189336 -1.090709 6 6 0 -1.253126 0.733857 -0.271134 7 6 0 -0.590616 1.494657 0.607092 8 1 0 -0.557475 2.572277 0.548398 9 1 0 -0.051256 1.096681 1.456482 10 1 0 -1.814690 1.191235 -1.090296 11 6 0 1.752692 -0.665244 -0.352102 12 1 0 1.404740 -1.258546 -1.187264 13 1 0 2.114575 -1.262572 0.473049 14 6 0 1.753068 0.663883 -0.352609 15 1 0 2.115323 1.261638 0.472071 16 1 0 1.405419 1.256745 -1.188209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082015 1.805062 0.000000 4 C 1.337540 2.129636 2.135599 0.000000 5 H 2.114603 2.484590 3.099147 1.093424 0.000000 6 C 2.484473 3.475594 2.788933 1.466564 2.164910 7 C 2.989019 4.067200 2.779947 2.484472 3.403984 8 H 4.067204 5.144271 3.813638 3.475593 4.291790 9 H 2.779939 3.813624 2.193805 2.788931 3.850612 10 H 3.403988 4.291797 3.850615 2.164911 2.380572 11 C 2.665444 3.129427 2.591376 3.008315 3.681498 12 H 2.694654 2.931720 3.022869 2.860620 3.222602 13 H 2.719821 2.978730 2.385376 3.490090 4.230549 14 C 3.328350 4.078133 3.103715 3.316356 4.088412 15 H 3.865688 4.675375 3.351353 3.985092 4.888995 16 H 3.844508 4.640585 3.828754 3.445272 4.045768 6 7 8 9 10 6 C 0.000000 7 C 1.337541 0.000000 8 H 2.129636 1.079726 0.000000 9 H 2.135600 1.082015 1.805064 0.000000 10 H 1.093423 2.114603 2.484589 3.099147 0.000000 11 C 3.316471 3.328110 4.077905 3.103157 4.088724 12 H 3.445754 3.844644 4.640907 3.828369 4.046673 13 H 3.985091 3.865015 4.674569 3.350230 4.889207 14 C 3.008112 2.665346 3.129280 2.591469 3.681193 15 H 3.489607 2.719308 2.977826 2.385443 4.229769 16 H 2.860472 2.695155 2.932470 3.023559 3.222263 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081034 1.805692 0.000000 14 C 1.329127 2.124550 2.126882 0.000000 15 H 2.126885 3.099944 2.524211 1.081036 0.000000 16 H 2.124551 2.515292 3.099942 1.081930 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510668 3.0765141 2.0731997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6076952839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790436939959E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005510282 -0.001311098 0.002097539 2 1 -0.000800159 -0.000097684 0.000290507 3 1 -0.000334624 -0.000192080 0.000124469 4 6 -0.001370620 -0.000090796 0.000300711 5 1 -0.000064412 0.000048978 -0.000045095 6 6 -0.001370626 0.000091981 0.000300744 7 6 -0.005510003 0.001315676 0.002098829 8 1 -0.000800145 0.000098339 0.000290652 9 1 -0.000334563 0.000192377 0.000124616 10 1 -0.000064424 -0.000048925 -0.000045155 11 6 0.007036480 0.000025340 -0.002424931 12 1 0.000462683 -0.000003566 -0.000140944 13 1 0.000580941 -0.000005166 -0.000202527 14 6 0.007036251 -0.000031241 -0.002425693 15 1 0.000580682 0.000004770 -0.000202562 16 1 0.000462820 0.000003096 -0.000141160 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036480 RMS 0.001993526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606658 -1.497614 0.612317 2 1 0 -0.584532 -2.575709 0.556617 3 1 0 -0.063256 -1.102810 1.460367 4 6 0 -1.257724 -0.732892 -0.270561 5 1 0 -1.817860 -1.187885 -1.092304 6 6 0 -1.257067 0.734046 -0.270343 7 6 0 -0.605221 1.497921 0.612694 8 1 0 -0.582133 2.576012 0.557310 9 1 0 -0.062084 1.102376 1.460568 10 1 0 -1.816879 1.189786 -1.091893 11 6 0 1.771610 -0.665121 -0.358531 12 1 0 1.419410 -1.258729 -1.191641 13 1 0 2.133174 -1.262700 0.466512 14 6 0 1.771985 0.663743 -0.359041 15 1 0 2.133913 1.261753 0.465532 16 1 0 1.420093 1.256912 -1.192593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079759 0.000000 3 H 1.081825 1.804972 0.000000 4 C 1.337221 2.129175 2.135346 0.000000 5 H 2.113924 2.483162 3.098710 1.093633 0.000000 6 C 2.486449 3.477161 2.791878 1.466938 2.164239 7 C 2.995536 4.074069 2.788562 2.486448 3.404566 8 H 4.074072 5.151722 3.823412 3.477160 4.291290 9 H 2.788555 3.823400 2.205186 2.791876 3.852947 10 H 3.404569 4.291296 3.852950 2.164240 2.377672 11 C 2.700323 3.168478 2.620438 3.031368 3.700810 12 H 2.723285 2.967597 3.042327 2.879573 3.239569 13 H 2.753747 3.019609 2.416116 3.510293 4.248079 14 C 3.357520 4.109216 3.130346 3.337297 4.105264 15 H 3.891835 4.703654 3.377633 4.002954 4.903478 16 H 3.866889 4.665538 3.847961 3.461238 4.058501 6 7 8 9 10 6 C 0.000000 7 C 1.337222 0.000000 8 H 2.129175 1.079759 0.000000 9 H 2.135347 1.081825 1.804974 0.000000 10 H 1.093633 2.113925 2.483162 3.098710 0.000000 11 C 3.337414 3.357284 4.108992 3.129793 4.105576 12 H 3.461715 3.867024 4.665859 3.847578 4.059402 13 H 4.002960 3.891171 4.702855 3.376521 4.903696 14 C 3.031166 2.700228 3.168335 2.620532 3.700506 15 H 3.509805 2.753232 3.018709 2.416175 4.247295 16 H 2.879431 2.723792 2.968349 3.043024 3.239234 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805255 0.000000 14 C 1.328864 2.124483 2.126777 0.000000 15 H 2.126779 3.099930 2.524454 1.080985 0.000000 16 H 2.124484 2.515641 3.099928 1.081890 1.805253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363762 3.0231729 2.0477134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2802309680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779907050058E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004728666 -0.000979345 0.001770936 2 1 -0.000659065 -0.000068255 0.000235786 3 1 -0.000314783 -0.000148422 0.000122376 4 6 -0.001356006 -0.000066163 0.000288876 5 1 -0.000060342 0.000037806 -0.000038026 6 6 -0.001356050 0.000067349 0.000288943 7 6 -0.004728489 0.000983248 0.001771976 8 1 -0.000659067 0.000068792 0.000235904 9 1 -0.000314735 0.000148693 0.000122494 10 1 -0.000060359 -0.000037750 -0.000038066 11 6 0.006177543 0.000014594 -0.002078109 12 1 0.000412729 -0.000002186 -0.000122547 13 1 0.000528733 -0.000003198 -0.000179497 14 6 0.006177223 -0.000019770 -0.002078777 15 1 0.000528523 0.000002841 -0.000179539 16 1 0.000412811 0.000001764 -0.000122728 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177543 RMS 0.001732074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621073 -1.500368 0.617767 2 1 0 -0.607813 -2.578787 0.564946 3 1 0 -0.074943 -1.107780 1.464882 4 6 0 -1.262202 -0.733037 -0.269694 5 1 0 -1.820252 -1.186621 -1.093878 6 6 0 -1.261546 0.734195 -0.269476 7 6 0 -0.619637 1.500687 0.618147 8 1 0 -0.605413 2.579109 0.565643 9 1 0 -0.073770 1.107356 1.465087 10 1 0 -1.819272 1.188525 -1.093468 11 6 0 1.790747 -0.665019 -0.364870 12 1 0 1.434434 -1.258886 -1.195999 13 1 0 2.152624 -1.262781 0.459853 14 6 0 1.791122 0.663626 -0.365382 15 1 0 2.153355 1.261821 0.458872 16 1 0 1.435120 1.257054 -1.196957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804909 0.000000 4 C 1.336948 2.128765 2.135128 0.000000 5 H 2.113337 2.481901 3.098318 1.093818 0.000000 6 C 2.488108 3.478430 2.794441 1.467233 2.163638 7 C 3.001056 4.079838 2.796024 2.488107 3.405016 8 H 4.079840 5.157897 3.831864 3.478430 4.290754 9 H 2.796018 3.831854 2.215136 2.794438 3.854976 10 H 3.405019 4.290759 3.854978 2.163638 2.375147 11 C 2.735007 3.206268 2.650439 3.055190 3.720596 12 H 2.751940 3.002306 3.062897 2.899380 3.257089 13 H 2.788330 3.059891 2.448706 3.531842 4.266571 14 C 3.386464 4.139280 3.157521 3.358960 4.122638 15 H 3.918213 4.731339 3.404758 4.021977 4.918888 16 H 3.889027 4.689515 3.867572 3.477906 4.071808 6 7 8 9 10 6 C 0.000000 7 C 1.336949 0.000000 8 H 2.128765 1.079793 0.000000 9 H 2.135128 1.081660 1.804911 0.000000 10 H 1.093817 2.113338 2.481900 3.098318 0.000000 11 C 3.359077 3.386231 4.139059 3.156973 4.122951 12 H 3.478380 3.889162 4.689837 3.867190 4.072707 13 H 4.021989 3.917556 4.730548 3.403656 4.919113 14 C 3.054989 2.734914 3.206129 2.650534 3.720292 15 H 3.531350 2.787815 3.058995 2.448758 4.265783 16 H 2.899243 2.752451 3.003059 3.063599 3.256758 11 12 13 14 15 11 C 0.000000 12 H 1.081857 0.000000 13 H 1.080945 1.804899 0.000000 14 C 1.328645 2.124431 2.126673 0.000000 15 H 2.126676 3.099905 2.524602 1.080946 0.000000 16 H 2.124431 2.515941 3.099903 1.081856 1.804897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234534 2.9701657 2.0224697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9564830684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770786346296E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004029249 -0.000700336 0.001484582 2 1 -0.000535081 -0.000045696 0.000190079 3 1 -0.000291168 -0.000109138 0.000116340 4 6 -0.001328876 -0.000047966 0.000270626 5 1 -0.000057478 0.000027982 -0.000031274 6 6 -0.001328948 0.000049139 0.000270721 7 6 -0.004029172 0.000703646 0.001485415 8 1 -0.000535095 0.000046131 0.000190173 9 1 -0.000291132 0.000109382 0.000116434 10 1 -0.000057500 -0.000027925 -0.000031296 11 6 0.005400231 0.000007326 -0.001767932 12 1 0.000364827 -0.000001152 -0.000104703 13 1 0.000477041 -0.000001792 -0.000157871 14 6 0.005399865 -0.000011849 -0.001768524 15 1 0.000476870 0.000001472 -0.000157918 16 1 0.000364866 0.000000777 -0.000104852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400231 RMS 0.001498580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44153 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635264 -1.502600 0.623056 2 1 0 -0.629596 -2.581236 0.572729 3 1 0 -0.087378 -1.111913 1.469738 4 6 0 -1.267259 -0.733150 -0.268762 5 1 0 -1.822926 -1.185569 -1.095399 6 6 0 -1.266603 0.734313 -0.268543 7 6 0 -0.633827 1.502930 0.623439 8 1 0 -0.627196 2.581576 0.573430 9 1 0 -0.086204 1.111499 1.469947 10 1 0 -1.821948 1.187475 -1.094990 11 6 0 1.810106 -0.664936 -0.371099 12 1 0 1.449745 -1.259024 -1.200286 13 1 0 2.172887 -1.262824 0.453098 14 6 0 1.810479 0.663526 -0.371613 15 1 0 2.173611 1.261850 0.452115 16 1 0 1.450432 1.257176 -1.201249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804864 0.000000 4 C 1.336715 2.128413 2.134938 0.000000 5 H 2.112850 2.480841 3.097980 1.093973 0.000000 6 C 2.489441 3.479423 2.796559 1.467464 2.163130 7 C 3.005530 4.084483 2.802183 2.489441 3.405347 8 H 4.084485 5.162812 3.838832 3.479422 4.290238 9 H 2.802178 3.838823 2.223412 2.796557 3.856647 10 H 3.405349 4.290241 3.856649 2.163131 2.373044 11 C 2.769451 3.242709 2.681215 3.079822 3.740935 12 H 2.780497 3.035701 3.084382 2.919998 3.275175 13 H 2.823489 3.099425 2.482968 3.554749 4.286063 14 C 3.415132 4.168240 3.185062 3.381384 4.140611 15 H 3.944766 4.758342 3.432546 4.042187 4.935278 16 H 3.910829 4.712422 3.887366 3.495251 4.085717 6 7 8 9 10 6 C 0.000000 7 C 1.336716 0.000000 8 H 2.128413 1.079825 0.000000 9 H 2.134938 1.081520 1.804866 0.000000 10 H 1.093973 2.112851 2.480841 3.097980 0.000000 11 C 3.381502 3.414903 4.168023 3.184519 4.140925 12 H 3.495724 3.910964 4.712744 3.886986 4.086615 13 H 4.042204 3.944117 4.757557 3.431455 4.935509 14 C 3.079622 2.769361 3.242573 2.681311 3.740631 15 H 3.554253 2.822973 3.098534 2.483012 4.285272 16 H 2.919864 2.781010 3.036455 3.085087 3.274846 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080916 1.804613 0.000000 14 C 1.328462 2.124389 2.126573 0.000000 15 H 2.126575 3.099874 2.524674 1.080918 0.000000 16 H 2.124389 2.516201 3.099872 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123429 2.9175543 1.9974886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6370314867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762919080267E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.003410182 -0.000473245 0.001235436 2 1 -0.000429340 -0.000028859 0.000152804 3 1 -0.000264557 -0.000075487 0.000107006 4 6 -0.001287878 -0.000034418 0.000248040 5 1 -0.000055956 0.000019671 -0.000024639 6 6 -0.001287973 0.000035563 0.000248153 7 6 -0.003410191 0.000476036 0.001236098 8 1 -0.000429362 0.000029205 0.000152882 9 1 -0.000264534 0.000075706 0.000107078 10 1 -0.000055979 -0.000019612 -0.000024648 11 6 0.004701275 0.000002470 -0.001492919 12 1 0.000319771 -0.000000359 -0.000087838 13 1 0.000427188 -0.000000799 -0.000138001 14 6 0.004700890 -0.000006412 -0.001493444 15 1 0.000427049 0.000000513 -0.000138049 16 1 0.000319780 0.000000027 -0.000087960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701275 RMS 0.001291711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70282 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649194 -1.504303 0.628165 2 1 0 -0.649841 -2.583081 0.580017 3 1 0 -0.100405 -1.115135 1.474814 4 6 0 -1.272920 -0.733238 -0.267771 5 1 0 -1.825988 -1.184742 -1.096814 6 6 0 -1.272265 0.734405 -0.267552 7 6 0 -0.647757 1.504645 0.628551 8 1 0 -0.647441 2.583437 0.580722 9 1 0 -0.099230 1.114732 1.475027 10 1 0 -1.825011 1.186652 -1.096405 11 6 0 1.829679 -0.664867 -0.377196 12 1 0 1.465268 -1.259146 -1.204444 13 1 0 2.193930 -1.262836 0.446269 14 6 0 1.830050 0.663441 -0.377712 15 1 0 2.194646 1.261848 0.445283 16 1 0 1.465956 1.257281 -1.205413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804828 0.000000 4 C 1.336517 2.128120 2.134769 0.000000 5 H 2.112467 2.480007 3.097701 1.094099 0.000000 6 C 2.490450 3.480158 2.798195 1.467643 2.162733 7 C 3.008948 4.088014 2.806956 2.490450 3.405571 8 H 4.088016 5.166519 3.844227 3.480158 4.289788 9 H 2.806952 3.844221 2.229867 2.798193 3.857932 10 H 3.405573 4.289791 3.857934 2.162733 2.371395 11 C 2.803608 3.277777 2.712547 3.105281 3.761918 12 H 2.808826 3.067701 3.106524 2.941361 3.293855 13 H 2.859151 3.138147 2.518670 3.579019 4.306616 14 C 3.443480 4.196071 3.212763 3.404589 4.159268 15 H 3.971456 4.784635 3.460815 4.063598 4.952713 16 H 3.932202 4.734209 3.907104 3.513229 4.100264 6 7 8 9 10 6 C 0.000000 7 C 1.336518 0.000000 8 H 2.128120 1.079852 0.000000 9 H 2.134770 1.081404 1.804830 0.000000 10 H 1.094099 2.112467 2.480007 3.097701 0.000000 11 C 3.404709 3.443254 4.195857 3.212226 4.159585 12 H 3.513701 3.932338 4.734533 3.906726 4.101162 13 H 4.063622 3.970814 4.783857 3.459733 4.952950 14 C 3.105082 2.803519 3.277643 2.712642 3.761614 15 H 3.578519 2.858635 3.137260 2.518706 4.305821 16 H 2.941230 2.809341 3.068455 3.107231 3.293529 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080897 1.804387 0.000000 14 C 1.328309 2.124357 2.126475 0.000000 15 H 2.126477 3.099839 2.524684 1.080898 0.000000 16 H 2.124357 2.516427 3.099837 1.081804 1.804386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030514 2.8654241 1.9727869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3224003701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.756156742094E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 -0.002868414 -0.000296192 0.001019970 2 1 -0.000341612 -0.000016652 0.000122854 3 1 -0.000235958 -0.000048234 0.000095232 4 6 -0.001233116 -0.000024274 0.000223607 5 1 -0.000055616 0.000012964 -0.000018157 6 6 -0.001233225 0.000025378 0.000223732 7 6 -0.002868494 0.000298534 0.001020493 8 1 -0.000341640 0.000016925 0.000122917 9 1 -0.000235945 0.000048427 0.000095285 10 1 -0.000055641 -0.000012905 -0.000018157 11 6 0.004076897 -0.000000757 -0.001251269 12 1 0.000278000 0.000000278 -0.000072184 13 1 0.000380185 -0.000000087 -0.000120127 14 6 0.004076518 -0.000002670 -0.001251735 15 1 0.000380074 -0.000000165 -0.000120173 16 1 0.000277988 -0.000000570 -0.000072287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076897 RMS 0.001109780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96412 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662831 -1.505496 0.633071 2 1 0 -0.668588 -2.584367 0.586865 3 1 0 -0.113826 -1.117435 1.479970 4 6 0 -1.279198 -0.733305 -0.266729 5 1 0 -1.829559 -1.184143 -1.098057 6 6 0 -1.278543 0.734478 -0.266509 7 6 0 -0.661394 1.505849 0.633459 8 1 0 -0.666190 2.584738 0.587574 9 1 0 -0.112650 1.117043 1.480185 10 1 0 -1.828584 1.186056 -1.097648 11 6 0 1.849452 -0.664811 -0.383136 12 1 0 1.480915 -1.259254 -1.208412 13 1 0 2.215732 -1.262825 0.439379 14 6 0 1.849821 0.663368 -0.383655 15 1 0 2.216441 1.261822 0.438391 16 1 0 1.481603 1.257372 -1.209388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804795 0.000000 4 C 1.336349 2.127886 2.134620 0.000000 5 H 2.112186 2.479404 3.097484 1.094193 0.000000 6 C 2.491150 3.480664 2.799345 1.467783 2.162451 7 C 3.011345 4.090488 2.810343 2.491150 3.405703 8 H 4.090489 5.169106 3.848060 3.480664 4.289434 9 H 2.810340 3.848054 2.234478 2.799344 3.858829 10 H 3.405704 4.289436 3.858830 2.162452 2.370199 11 C 2.837427 3.311514 2.744175 3.131564 3.783641 12 H 2.836784 3.098276 3.129011 2.963379 3.313165 13 H 2.895260 3.176087 2.555545 3.604652 4.328312 14 C 3.471472 4.222804 3.240411 3.428575 4.178697 15 H 3.998269 4.810261 3.489398 4.086223 4.971271 16 H 3.953061 4.754872 3.926544 3.531773 4.115481 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127886 1.079875 0.000000 9 H 2.134620 1.081311 1.804797 0.000000 10 H 1.094193 2.112186 2.479403 3.097484 0.000000 11 C 3.428697 3.471250 4.222594 3.239879 4.179017 12 H 3.532245 3.953198 4.755197 3.926167 4.116381 13 H 4.086252 3.997634 4.809489 3.488325 4.971515 14 C 3.131364 2.837340 3.311384 2.744269 3.783338 15 H 3.604149 2.894743 3.175205 2.555575 4.327515 16 H 2.963249 2.837298 3.099030 3.129718 3.312840 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 1.328179 2.124333 2.126381 0.000000 15 H 2.126383 3.099804 2.524647 1.080887 0.000000 16 H 2.124333 2.516626 3.099802 1.081786 1.804212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955334 2.8138764 1.9483714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0129738207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.750361046658E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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=2.06D-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=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399516 -0.000165730 0.000834406 2 1 -0.000270552 -0.000008146 0.000098822 3 1 -0.000206526 -0.000027579 0.000082026 4 6 -0.001166156 -0.000016662 0.000199766 5 1 -0.000056096 0.000007851 -0.000012016 6 6 -0.001166275 0.000017711 0.000199894 7 6 -0.002399646 0.000167685 0.000834819 8 1 -0.000270583 0.000008362 0.000098874 9 1 -0.000206520 0.000027745 0.000082064 10 1 -0.000056121 -0.000007791 -0.000012009 11 6 0.003522800 -0.000002934 -0.001040840 12 1 0.000239684 0.000000832 -0.000057814 13 1 0.000336747 0.000000455 -0.000104397 14 6 0.003522442 -0.000000036 -0.001041254 15 1 0.000336658 -0.000000678 -0.000104442 16 1 0.000239661 -0.000001086 -0.000057898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522800 RMS 0.000950809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676148 -1.506227 0.637743 2 1 0 -0.685945 -2.585162 0.593306 3 1 0 -0.127419 -1.118872 1.485050 4 6 0 -1.286091 -0.733355 -0.265631 5 1 0 -1.833771 -1.183754 -1.099052 6 6 0 -1.285437 0.734535 -0.265411 7 6 0 -0.674712 1.506591 0.638133 8 1 0 -0.683549 2.585547 0.594019 9 1 0 -0.126242 1.118491 1.485267 10 1 0 -1.832798 1.185672 -1.098642 11 6 0 1.869406 -0.664764 -0.388895 12 1 0 1.496581 -1.259349 -1.212121 13 1 0 2.238297 -1.262798 0.432434 14 6 0 1.869773 0.663304 -0.389415 15 1 0 2.238999 1.261780 0.431442 16 1 0 1.497267 1.257450 -1.213102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804761 0.000000 4 C 1.336206 2.127707 2.134486 0.000000 5 H 2.111998 2.479017 3.097327 1.094259 0.000000 6 C 2.491573 3.480973 2.800042 1.467890 2.162281 7 C 3.012819 4.092014 2.812447 2.491572 3.405758 8 H 4.092015 5.170709 3.850447 3.480972 4.289188 9 H 2.812444 3.850442 2.237364 2.800041 3.859365 10 H 3.405759 4.289190 3.859366 2.162281 2.369426 11 C 2.870869 3.344019 2.775823 3.158648 3.806205 12 H 2.864210 3.127422 3.151482 2.985930 3.333129 13 H 2.931790 3.213365 2.593323 3.631654 4.351257 14 C 3.499091 4.248526 3.267805 3.453326 4.198982 15 H 4.025233 4.835334 3.518170 4.110077 4.991043 16 H 3.973320 4.774431 3.945445 3.550787 4.131380 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127707 1.079894 0.000000 9 H 2.134486 1.081239 1.804762 0.000000 10 H 1.094259 2.111999 2.479017 3.097327 0.000000 11 C 3.453450 3.498872 4.248320 3.267276 4.199306 12 H 3.551261 3.973459 4.774760 3.945071 4.132284 13 H 4.110112 4.024605 4.834568 3.517107 4.991293 14 C 3.158449 2.870783 3.343892 2.775916 3.805904 15 H 3.631148 2.931274 3.212487 2.593346 4.350457 16 H 2.985800 2.864723 3.128176 3.152188 3.332804 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124315 2.126292 0.000000 15 H 2.126293 3.099770 2.524578 1.080883 0.000000 16 H 2.124315 2.516799 3.099768 1.081772 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896831 2.7630193 1.9242342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7089268879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745405911063E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-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=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997726 -0.000076589 0.000675040 2 1 -0.000214059 -0.000002586 0.000079292 3 1 -0.000177421 -0.000013155 0.000068407 4 6 -0.001089743 -0.000010958 0.000178393 5 1 -0.000056943 0.000004216 -0.000006447 6 6 -0.001089870 0.000011943 0.000178523 7 6 -0.001997881 0.000078218 0.000675366 8 1 -0.000214092 0.000002755 0.000079337 9 1 -0.000177417 0.000013297 0.000068432 10 1 -0.000056971 -0.000004156 -0.000006435 11 6 0.003034144 -0.000004489 -0.000859164 12 1 0.000204824 0.000001368 -0.000044658 13 1 0.000297308 0.000000930 -0.000090891 14 6 0.003033820 0.000001921 -0.000859534 15 1 0.000297236 -0.000001127 -0.000090933 16 1 0.000204792 -0.000001587 -0.000044729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034144 RMS 0.000812626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48671 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689125 -1.506572 0.642142 2 1 0 -0.702058 -2.585554 0.599344 3 1 0 -0.140952 -1.119574 1.489902 4 6 0 -1.293588 -0.733393 -0.264468 5 1 0 -1.838754 -1.183546 -1.099722 6 6 0 -1.292935 0.734579 -0.264246 7 6 0 -0.687691 1.506947 0.642534 8 1 0 -0.699664 2.585952 0.600060 9 1 0 -0.139775 1.119204 1.490121 10 1 0 -1.837783 1.185469 -1.099311 11 6 0 1.889524 -0.664725 -0.394445 12 1 0 1.512134 -1.259433 -1.215487 13 1 0 2.261658 -1.262760 0.425421 14 6 0 1.889889 0.663249 -0.394968 15 1 0 2.262354 1.261726 0.424426 16 1 0 1.512818 1.257517 -1.216474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804724 0.000000 4 C 1.336085 2.127576 2.134366 0.000000 5 H 2.111891 2.478817 3.097221 1.094300 0.000000 6 C 2.491764 3.481122 2.800355 1.467972 2.162207 7 C 3.013519 4.092753 2.813462 2.491764 3.405753 8 H 4.092754 5.171506 3.851610 3.481121 4.289044 9 H 2.813460 3.851607 2.238779 2.800354 3.859595 10 H 3.405754 4.289045 3.859596 2.162208 2.369015 11 C 2.903902 3.375425 2.807219 3.186505 3.829706 12 H 2.890917 3.155132 3.173544 3.008859 3.353746 13 H 2.968759 3.250176 2.631758 3.660048 4.375582 14 C 3.526334 4.273355 3.294769 3.478817 4.220203 15 H 4.052419 4.860030 3.547070 4.135190 5.012132 16 H 3.992893 4.792918 3.963582 3.570147 4.147945 6 7 8 9 10 6 C 0.000000 7 C 1.336086 0.000000 8 H 2.127576 1.079907 0.000000 9 H 2.134366 1.081184 1.804725 0.000000 10 H 1.094300 2.111892 2.478816 3.097221 0.000000 11 C 3.478944 3.526120 4.273153 3.294244 4.220530 12 H 3.570624 3.993035 4.793250 3.963209 4.148853 13 H 4.135231 4.051798 4.859270 3.546014 5.012389 14 C 3.186306 2.903817 3.375301 2.807310 3.829406 15 H 3.659540 2.968243 3.249304 2.631775 4.374781 16 H 3.008729 2.891429 3.155886 3.174248 3.353423 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080883 1.803990 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099738 1.081762 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853393 2.7129584 1.9003521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4102069270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741178290201E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-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=4.81D-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=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656257 -0.000021793 0.000538566 2 1 -0.000169694 0.000000665 0.000063093 3 1 -0.000149637 -0.000004117 0.000055231 4 6 -0.001007306 -0.000006665 0.000160434 5 1 -0.000057745 0.000001848 -0.000001623 6 6 -0.001007437 0.000007577 0.000160560 7 6 -0.001656422 0.000023147 0.000538826 8 1 -0.000169727 -0.000000532 0.000063132 9 1 -0.000149634 0.000004236 0.000055247 10 1 -0.000057774 -0.000001788 -0.000001608 11 6 0.002605695 -0.000005754 -0.000703526 12 1 0.000173300 0.000001961 -0.000032545 13 1 0.000262016 0.000001434 -0.000079646 14 6 0.002605398 0.000003537 -0.000703852 15 1 0.000261959 -0.000001609 -0.000079684 16 1 0.000173265 -0.000002148 -0.000032604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605695 RMS 0.000693016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260899 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 = 5.74800 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701746 -1.506627 0.646225 2 1 0 -0.717092 -2.585646 0.604945 3 1 0 -0.154202 -1.119718 1.494380 4 6 0 -1.301676 -0.733421 -0.263218 5 1 0 -1.844633 -1.183475 -1.099992 6 6 0 -1.301024 0.734614 -0.262996 7 6 0 -0.700313 1.507012 0.646619 8 1 0 -0.714701 2.586056 0.605665 9 1 0 -0.153025 1.119359 1.494599 10 1 0 -1.843665 1.185404 -1.099579 11 6 0 1.909787 -0.664694 -0.399759 12 1 0 1.527408 -1.259506 -1.218407 13 1 0 2.285891 -1.262715 0.418312 14 6 0 1.910150 0.663200 -0.400284 15 1 0 2.286581 1.261665 0.417312 16 1 0 1.528089 1.257573 -1.219400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111846 2.478758 3.097158 1.094322 0.000000 6 C 2.491783 3.481153 2.800379 1.468036 2.162207 7 C 3.013639 4.092904 2.813654 2.491783 3.405707 8 H 4.092905 5.171703 3.851849 3.481153 4.288983 9 H 2.813652 3.851846 2.239077 2.800378 3.859597 10 H 3.405707 4.288984 3.859598 2.162207 2.368879 11 C 2.936501 3.405875 2.838108 3.215099 3.854236 12 H 2.916685 3.181358 3.194771 3.031974 3.374976 13 H 3.006230 3.286775 2.670660 3.689888 4.401450 14 C 3.553214 4.297428 3.321158 3.505019 4.242428 15 H 4.079944 4.884573 3.576098 4.161620 5.034665 16 H 4.011673 4.810343 3.980730 3.589695 4.165120 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127483 1.079917 0.000000 9 H 2.134262 1.081143 1.804685 0.000000 10 H 1.094322 2.111846 2.478758 3.097158 0.000000 11 C 3.505150 3.553004 4.297231 3.320637 4.242760 12 H 3.590174 4.011818 4.810679 3.980358 4.166033 13 H 4.161667 4.079330 4.883820 3.575050 5.034930 14 C 3.214901 2.936417 3.405753 2.838195 3.853938 15 H 3.689379 3.005714 3.285907 2.670670 4.400649 16 H 3.031843 2.917195 3.182112 3.195472 3.374654 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126130 0.000000 15 H 2.126132 3.099713 2.524380 1.080891 0.000000 16 H 2.124291 2.517078 3.099712 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823051 2.6637913 1.8766912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165936501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737577957148E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-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 -0.001367808 0.000006776 0.000422215 2 1 -0.000135028 0.000002191 0.000049423 3 1 -0.000123921 0.000000714 0.000043097 4 6 -0.000922411 -0.000003424 0.000145865 5 1 -0.000058200 0.000000476 0.000002366 6 6 -0.000922547 0.000004261 0.000145990 7 6 -0.001367964 -0.000005653 0.000422423 8 1 -0.000135059 -0.000002086 0.000049456 9 1 -0.000123916 -0.000000615 0.000043105 10 1 -0.000058230 -0.000000416 0.000002384 11 6 0.002231929 -0.000007001 -0.000571069 12 1 0.000144977 0.000002702 -0.000021205 13 1 0.000230807 0.000002080 -0.000070701 14 6 0.002231667 0.000005091 -0.000571360 15 1 0.000230761 -0.000002236 -0.000070735 16 1 0.000144942 -0.000002859 -0.000021254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231929 RMS 0.000589847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393129 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00930 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713995 -1.506494 0.649942 2 1 0 -0.731202 -2.585545 0.610047 3 1 0 -0.166956 -1.119502 1.498347 4 6 0 -1.310339 -0.733441 -0.261859 5 1 0 -1.851525 -1.183495 -1.099792 6 6 0 -1.309689 0.734643 -0.261635 7 6 0 -0.712564 1.506889 0.650338 8 1 0 -0.728814 2.585966 0.610771 9 1 0 -0.165778 1.119153 1.498567 10 1 0 -1.850561 1.185431 -1.099376 11 6 0 1.930177 -0.664668 -0.404807 12 1 0 1.542195 -1.259568 -1.220752 13 1 0 2.311121 -1.262668 0.411051 14 6 0 1.930537 0.663156 -0.405335 15 1 0 2.311805 1.261600 0.410047 16 1 0 1.542873 1.257618 -1.221750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804641 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478794 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800219 1.468084 2.162254 7 C 3.013384 4.092675 2.813314 2.491690 3.405635 8 H 4.092675 5.171512 3.851489 3.481109 4.288979 9 H 2.813313 3.851487 2.238655 2.800218 3.859455 10 H 3.405636 4.288980 3.859456 2.162254 2.368925 11 C 2.968638 3.435496 2.868246 3.244396 3.879879 12 H 2.941234 3.205990 3.214702 3.055034 3.396727 13 H 3.044314 3.323451 2.709903 3.721272 4.429056 14 C 3.579741 4.320869 3.346842 3.531904 4.265722 15 H 4.107964 4.909217 3.605315 4.189460 5.058797 16 H 4.029516 4.826675 3.996641 3.609228 4.182803 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 2.134172 1.081114 1.804642 0.000000 10 H 1.094332 2.111841 2.478794 3.097127 0.000000 11 C 3.532039 3.579535 4.320677 3.346323 4.266060 12 H 3.609712 4.029665 4.827017 3.996271 4.183723 13 H 4.189513 4.107356 4.908470 3.604274 5.059068 14 C 3.244198 2.968554 3.435377 2.868329 3.879583 15 H 3.720761 3.043799 3.322589 2.709905 4.428256 16 H 3.054903 2.941742 3.206743 3.215398 3.396406 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099693 2.524269 1.080902 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803808 2.6156070 1.8532174 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8278346518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734516527367E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-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 -0.001125121 0.000017480 0.000323729 2 1 -0.000107889 0.000002551 0.000037837 3 1 -0.000100728 0.000002632 0.000032306 4 6 -0.000838299 -0.000000992 0.000133951 5 1 -0.000058145 -0.000000192 0.000005543 6 6 -0.000838442 0.000001752 0.000134075 7 6 -0.001125254 -0.000016550 0.000323894 8 1 -0.000107917 -0.000002467 0.000037865 9 1 -0.000100721 -0.000002552 0.000032309 10 1 -0.000058176 0.000000251 0.000005563 11 6 0.001907343 -0.000008510 -0.000458950 12 1 0.000119734 0.000003720 -0.000010265 13 1 0.000203418 0.000003012 -0.000064157 14 6 0.001907116 0.000006868 -0.000459209 15 1 0.000203380 -0.000003152 -0.000064187 16 1 0.000119700 -0.000003850 -0.000010305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907343 RMS 0.000501165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002827530 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27059 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725849 -1.506268 0.653241 2 1 0 -0.744513 -2.585345 0.614579 3 1 0 -0.179011 -1.119108 1.501673 4 6 0 -1.319567 -0.733456 -0.260367 5 1 0 -1.859543 -1.183561 -1.099055 6 6 0 -1.318918 0.734666 -0.260142 7 6 0 -0.724419 1.506673 0.653639 8 1 0 -0.742129 2.585778 0.615306 9 1 0 -0.177832 1.118769 1.501893 10 1 0 -1.858583 1.185505 -1.098637 11 6 0 1.950670 -0.664646 -0.409555 12 1 0 1.556229 -1.259620 -1.222354 13 1 0 2.337524 -1.262622 0.403556 14 6 0 1.951027 0.663117 -0.410086 15 1 0 2.338202 1.261536 0.402547 16 1 0 1.556903 1.257653 -1.223358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804599 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478878 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799975 1.468121 2.162324 7 C 3.012941 4.092253 2.812713 2.491542 3.405554 8 H 4.092254 5.171123 3.850834 3.481027 4.289005 9 H 2.812712 3.850833 2.237877 2.799974 3.859249 10 H 3.405554 4.289005 3.859250 2.162324 2.369066 11 C 3.000269 3.464382 2.897390 3.274361 3.906713 12 H 2.964215 3.228820 3.232820 3.077738 3.418843 13 H 3.083174 3.360517 2.749438 3.754348 4.458639 14 C 3.605907 4.343775 3.371678 3.559441 4.290146 15 H 4.136665 4.934225 3.634819 4.218853 5.084720 16 H 4.046213 4.841814 4.011008 3.628491 4.200843 6 7 8 9 10 6 C 0.000000 7 C 1.335822 0.000000 8 H 2.127372 1.079931 0.000000 9 H 2.134099 1.081093 1.804600 0.000000 10 H 1.094334 2.111858 2.478877 3.097116 0.000000 11 C 3.559579 3.605705 4.343588 3.371161 4.290489 12 H 3.628980 4.046365 4.842161 4.010638 4.201771 13 H 4.218913 4.136064 4.933485 3.633784 5.084999 14 C 3.274164 3.000185 3.464266 2.897469 3.906421 15 H 3.753836 3.082659 3.359661 2.749432 4.457840 16 H 3.077605 2.964719 3.229574 3.233511 3.418524 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080916 1.803889 0.000000 14 C 1.327764 2.124279 2.125997 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099678 1.081766 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794014 2.5684902 1.8299093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5438290431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000287 0.000000 -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) = 0.731916126896E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-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 -0.000921443 0.000017878 0.000241133 2 1 -0.000086480 0.000002251 0.000028120 3 1 -0.000080275 0.000002836 0.000022914 4 6 -0.000757587 0.000000774 0.000123703 5 1 -0.000057526 -0.000000421 0.000008020 6 6 -0.000757734 -0.000000088 0.000123824 7 6 -0.000921551 -0.000017109 0.000241266 8 1 -0.000086510 -0.000002184 0.000028149 9 1 -0.000080259 -0.000002772 0.000022908 10 1 -0.000057563 0.000000477 0.000008044 11 6 0.001626658 -0.000010627 -0.000364453 12 1 0.000097520 0.000005212 0.000000803 13 1 0.000179418 0.000004441 -0.000060247 14 6 0.001626458 0.000009217 -0.000364683 15 1 0.000179387 -0.000004568 -0.000060272 16 1 0.000097488 -0.000005317 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626658 RMS 0.000425231 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003976073 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53188 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737271 -1.506019 0.656067 2 1 0 -0.757107 -2.585119 0.618472 3 1 0 -0.190168 -1.118678 1.504228 4 6 0 -1.329355 -0.733466 -0.258726 5 1 0 -1.868796 -1.183640 -1.097721 6 6 0 -1.328708 0.734684 -0.258499 7 6 0 -0.735843 1.506433 0.656467 8 1 0 -0.754728 2.585562 0.619204 9 1 0 -0.188986 1.118348 1.504446 10 1 0 -1.867842 1.185593 -1.097298 11 6 0 1.971233 -0.664629 -0.413963 12 1 0 1.569169 -1.259660 -1.222998 13 1 0 2.365337 -1.262579 0.395705 14 6 0 1.971588 0.663083 -0.414497 15 1 0 2.366010 1.261473 0.394691 16 1 0 1.569840 1.257678 -1.224008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127338 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799720 1.468150 2.162396 7 C 3.012453 4.091785 2.812058 2.491381 3.405474 8 H 4.091785 5.170682 3.850116 3.480934 4.289040 9 H 2.812057 3.850114 2.237026 2.799719 3.859039 10 H 3.405474 4.289041 3.859040 2.162396 2.369233 11 C 3.031320 3.492570 2.925281 3.304953 3.934809 12 H 2.985171 3.249526 3.248523 3.099700 3.441087 13 H 3.123017 3.398294 2.789290 3.789326 4.490483 14 C 3.631670 4.366191 3.395492 3.587595 4.315754 15 H 4.166256 4.959860 3.664729 4.249995 5.112676 16 H 4.061461 4.855564 4.023427 3.647157 4.219028 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127337 1.079937 0.000000 9 H 2.134043 1.081079 1.804560 0.000000 10 H 1.094334 2.111883 2.478975 3.097120 0.000000 11 C 3.587737 3.631472 4.366010 3.394974 4.316105 12 H 3.647651 4.061618 4.855918 4.023056 4.219965 13 H 4.250061 4.165662 4.959128 3.663699 5.112965 14 C 3.304757 3.031235 3.492458 2.925353 3.934521 15 H 3.788814 3.122503 3.397444 2.789274 4.489688 16 H 3.099566 2.985672 3.250280 3.249207 3.440772 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125945 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099673 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792698 2.5225300 1.8067700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2648107296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000315 0.000000 -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) = 0.729708025029E-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=1.48D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 -0.000750847 0.000013855 0.000172509 2 1 -0.000069418 0.000001701 0.000020149 3 1 -0.000062593 0.000002251 0.000014780 4 6 -0.000682109 0.000001902 0.000114322 5 1 -0.000056366 -0.000000408 0.000009983 6 6 -0.000682271 -0.000001286 0.000114449 7 6 -0.000750928 -0.000013221 0.000172614 8 1 -0.000069444 -0.000001647 0.000020173 9 1 -0.000062574 -0.000002200 0.000014770 10 1 -0.000056406 0.000000461 0.000010009 11 6 0.001384968 -0.000013847 -0.000285066 12 1 0.000078423 0.000007489 0.000012754 13 1 0.000158201 0.000006691 -0.000059440 14 6 0.001384799 0.000012638 -0.000285272 15 1 0.000158173 -0.000006810 -0.000059460 16 1 0.000078392 -0.000007569 0.000012729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384968 RMS 0.000360514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006558664 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79315 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748210 -1.505792 0.658366 2 1 0 -0.769021 -2.584912 0.621677 3 1 0 -0.200222 -1.118296 1.505874 4 6 0 -1.339699 -0.733472 -0.256928 5 1 0 -1.879391 -1.183711 -1.095729 6 6 0 -1.339055 0.734700 -0.256699 7 6 0 -0.746782 1.506215 0.658767 8 1 0 -0.766646 2.585364 0.622413 9 1 0 -0.199036 1.117974 1.506090 10 1 0 -1.878445 1.185674 -1.095300 11 6 0 1.991816 -0.664616 -0.417981 12 1 0 1.580586 -1.259687 -1.222400 13 1 0 2.394860 -1.262541 0.387329 14 6 0 1.992169 0.663051 -0.418518 15 1 0 2.395528 1.261414 0.386310 16 1 0 1.581252 1.257690 -1.223415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480849 2.799500 1.468172 2.162460 7 C 3.012008 4.091355 2.811472 2.491234 3.405402 8 H 4.091356 5.170276 3.849472 3.480848 4.289073 9 H 2.811472 3.849471 2.236270 2.799500 3.858861 10 H 3.405402 4.289073 3.858862 2.162460 2.369385 11 C 3.061673 3.520035 2.951623 3.336117 3.964222 12 H 3.003520 3.267643 3.261096 3.120433 3.463129 13 H 3.164099 3.437110 2.829559 3.826476 4.524920 14 C 3.656943 4.388102 3.418049 3.616315 4.342594 15 H 4.196966 4.986380 3.695180 4.283135 5.142957 16 H 4.074841 4.867621 4.033358 3.664803 4.237074 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 2.134003 1.081071 1.804522 0.000000 10 H 1.094335 2.111908 2.479066 3.097132 0.000000 11 C 3.616463 3.656749 4.387927 3.417530 4.342955 12 H 3.665305 4.075002 4.867982 4.032986 4.238023 13 H 4.283208 4.196380 4.985655 3.694154 5.143256 14 C 3.335922 3.061588 3.519927 2.951686 3.963940 15 H 3.825964 3.163585 3.436267 2.829531 4.524130 16 H 3.120297 3.004017 3.268399 3.261771 3.462818 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125902 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099680 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799729 2.4778334 1.7838349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9914930930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 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) = 0.727831361448E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.63D-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 -0.000608343 0.000009240 0.000115844 2 1 -0.000055675 0.000001170 0.000013758 3 1 -0.000047623 0.000001454 0.000007660 4 6 -0.000612962 0.000002343 0.000105464 5 1 -0.000054704 -0.000000267 0.000011667 6 6 -0.000613133 -0.000001791 0.000105594 7 6 -0.000608398 -0.000008719 0.000115923 8 1 -0.000055701 -0.000001127 0.000013782 9 1 -0.000047599 -0.000001414 0.000007642 10 1 -0.000054747 0.000000317 0.000011699 11 6 0.001177852 -0.000018934 -0.000218523 12 1 0.000062767 0.000011045 0.000026694 13 1 0.000138921 0.000010271 -0.000062578 14 6 0.001177712 0.000017898 -0.000218710 15 1 0.000138897 -0.000010384 -0.000062591 16 1 0.000062738 -0.000011103 0.000026676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177852 RMS 0.000305692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011446896 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05441 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758591 -1.505604 0.660077 2 1 0 -0.780241 -2.584740 0.624155 3 1 0 -0.208961 -1.117994 1.506467 4 6 0 -1.350595 -0.733476 -0.254977 5 1 0 -1.891427 -1.183766 -1.093020 6 6 0 -1.349954 0.734713 -0.254746 7 6 0 -0.757164 1.506036 0.660479 8 1 0 -0.777872 2.585202 0.624896 9 1 0 -0.207768 1.117679 1.506679 10 1 0 -1.890492 1.185740 -1.092583 11 6 0 2.012345 -0.664606 -0.421547 12 1 0 1.589941 -1.259699 -1.220194 13 1 0 2.426449 -1.262511 0.378196 14 6 0 2.012695 0.663023 -0.422086 15 1 0 2.427111 1.261360 0.377172 16 1 0 1.590603 1.257689 -1.221216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804489 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 C 3.011640 4.091002 2.811006 2.491110 3.405341 8 H 4.091002 5.169943 3.848959 3.480777 4.289098 9 H 2.811005 3.848958 2.235673 2.799332 3.858729 10 H 3.405341 4.289098 3.858730 2.162512 2.369506 11 C 3.091160 3.546681 2.976071 3.367767 3.994977 12 H 3.018524 3.282547 3.269680 3.139316 3.484517 13 H 3.206716 3.477304 2.870412 3.866115 4.562316 14 C 3.681581 4.409430 3.439054 3.645525 4.370692 15 H 4.229045 5.014039 3.726326 4.318570 5.175894 16 H 4.085800 4.877556 4.040118 3.680896 4.254606 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 2.133980 1.081070 1.804490 0.000000 10 H 1.094338 2.111930 2.479144 3.097152 0.000000 11 C 3.645679 3.681392 4.409263 3.438531 4.371064 12 H 3.681406 4.085966 4.877925 4.039742 4.255568 13 H 4.318650 4.228466 5.013325 3.725302 5.176205 14 C 3.367574 3.091074 3.546577 2.976123 3.994704 15 H 3.865605 3.206203 3.476470 2.870369 4.561534 16 H 3.139179 3.019016 3.283305 3.270344 3.484213 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.125871 3.099705 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815799 2.4345420 1.7611767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7251691791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231940694E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.000489855 0.000006007 0.000069030 2 1 -0.000044528 0.000000796 0.000008729 3 1 -0.000035253 0.000000697 0.000001236 4 6 -0.000550619 0.000001969 0.000097255 5 1 -0.000052574 -0.000000031 0.000013345 6 6 -0.000550807 -0.000001472 0.000097396 7 6 -0.000489883 -0.000005583 0.000069084 8 1 -0.000044554 -0.000000762 0.000008753 9 1 -0.000035221 -0.000000664 0.000001206 10 1 -0.000052623 0.000000076 0.000013387 11 6 0.001001400 -0.000027047 -0.000162826 12 1 0.000051261 0.000016648 0.000044238 13 1 0.000120380 0.000015962 -0.000071030 14 6 0.001001286 0.000026159 -0.000162998 15 1 0.000120357 -0.000016074 -0.000071034 16 1 0.000051232 -0.000016682 0.000044228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001400 RMS 0.000259677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020471407 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31565 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768317 -1.505455 0.661137 2 1 0 -0.790713 -2.584606 0.625874 3 1 0 -0.216164 -1.117770 1.505855 4 6 0 -1.362020 -0.733477 -0.252885 5 1 0 -1.904978 -1.183803 -1.089540 6 6 0 -1.361383 0.734725 -0.252650 7 6 0 -0.766891 1.505896 0.661540 8 1 0 -0.788351 2.585077 0.626622 9 1 0 -0.214961 1.117462 1.506060 10 1 0 -1.904057 1.185789 -1.089092 11 6 0 2.032706 -0.664598 -0.424588 12 1 0 1.596593 -1.259693 -1.215916 13 1 0 2.460493 -1.262490 0.367998 14 6 0 2.033053 0.662997 -0.425131 15 1 0 2.461150 1.261313 0.366969 16 1 0 1.597251 1.257674 -1.216944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133971 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480723 2.799215 1.468202 2.162551 7 C 3.011351 4.090727 2.810657 2.491012 3.405291 8 H 4.090727 5.169684 3.848575 3.480722 4.289117 9 H 2.810656 3.848574 2.235232 2.799215 3.858642 10 H 3.405291 4.289117 3.858642 2.162551 2.369593 11 C 3.119547 3.572338 2.998232 3.399763 4.027045 12 H 3.029279 3.293451 3.273266 3.155586 3.504672 13 H 3.251181 3.519209 2.912071 3.908574 4.603037 14 C 3.705380 4.430034 3.458153 3.675096 4.400023 15 H 4.262746 5.043089 3.758339 4.356608 5.211822 16 H 4.093651 4.884820 4.042875 3.694776 4.271141 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 2.133971 1.081074 1.804462 0.000000 10 H 1.094344 2.111949 2.479210 3.097181 0.000000 11 C 3.675256 3.705194 4.429876 3.457622 4.400410 12 H 3.695295 4.093822 4.885198 4.042493 4.272121 13 H 4.356697 4.262175 5.042385 3.757314 5.212147 14 C 3.399573 3.119458 3.572240 2.998267 4.026785 15 H 3.908067 3.250668 3.518385 2.912009 4.602266 16 H 3.155448 3.029766 3.294212 3.273915 3.504379 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081051 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842229 2.3928534 1.7389089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677837708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724861049853E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.54D-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 -0.000392086 0.000004874 0.000029999 2 1 -0.000035473 0.000000616 0.000004806 3 1 -0.000025355 0.000000016 -0.000004831 4 6 -0.000495147 0.000000632 0.000090130 5 1 -0.000049996 0.000000320 0.000015309 6 6 -0.000495358 -0.000000181 0.000090289 7 6 -0.000392090 -0.000004534 0.000030025 8 1 -0.000035497 -0.000000589 0.000004829 9 1 -0.000025323 0.000000013 -0.000004875 10 1 -0.000050046 -0.000000283 0.000015365 11 6 0.000852219 -0.000039879 -0.000116248 12 1 0.000045190 0.000025422 0.000067602 13 1 0.000100845 0.000024903 -0.000086799 14 6 0.000852135 0.000039119 -0.000116411 15 1 0.000100820 -0.000025020 -0.000086795 16 1 0.000045161 -0.000025430 0.000067605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852219 RMS 0.000221701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036640446 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57685 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777275 -1.505340 0.661483 2 1 0 -0.800354 -2.584505 0.626805 3 1 0 -0.221618 -1.117609 1.503895 4 6 0 -1.373922 -0.733476 -0.250670 5 1 0 -1.920068 -1.183826 -1.085246 6 6 0 -1.373291 0.734735 -0.250431 7 6 0 -0.775849 1.505789 0.661886 8 1 0 -0.798000 2.584984 0.627559 9 1 0 -0.220401 1.117306 1.504090 10 1 0 -1.919167 1.185825 -1.084784 11 6 0 2.052738 -0.664593 -0.427025 12 1 0 1.599836 -1.259666 -1.209007 13 1 0 2.497353 -1.262479 0.356346 14 6 0 2.053083 0.662974 -0.427571 15 1 0 2.498006 1.261274 0.355310 16 1 0 1.600489 1.257641 -1.210040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081086 1.804440 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094353 0.000000 6 C 2.490935 3.480683 2.799141 1.468211 2.162581 7 C 3.011129 4.090517 2.810403 2.490935 3.405251 8 H 4.090517 5.169489 3.848296 3.480682 4.289134 9 H 2.810403 3.848295 2.234916 2.799141 3.858593 10 H 3.405251 4.289134 3.858594 2.162581 2.369652 11 C 3.146535 3.596770 3.017676 3.431886 4.060301 12 H 3.034756 3.299441 3.270735 3.168362 3.522896 13 H 3.297769 3.563113 2.954769 3.954122 4.647363 14 C 3.728076 4.449711 3.474953 3.704825 4.430479 15 H 4.298297 5.073746 3.791396 4.397507 5.251009 16 H 4.097612 4.888776 4.040709 3.705679 4.286101 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 2.133978 1.081087 1.804441 0.000000 10 H 1.094353 2.111968 2.479269 3.097220 0.000000 11 C 3.704993 3.727893 4.449562 3.474410 4.430883 12 H 3.706209 4.097787 4.889165 4.040316 4.287102 13 H 4.397605 4.297733 5.073055 3.790367 5.251352 14 C 3.431700 3.146443 3.596678 3.017691 4.060058 15 H 3.953619 3.297257 3.562301 2.954684 4.646610 16 H 3.168225 3.035238 3.300207 3.271366 3.522617 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125859 3.099829 2.523754 1.081120 0.000000 16 H 2.124294 2.517307 3.099828 1.082002 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880695 2.3530362 1.7171899 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219659730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000401 0.000000 -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) = 0.723674369137E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312395 0.000005930 -0.000003085 2 1 -0.000028142 0.000000621 0.000001740 3 1 -0.000017816 -0.000000653 -0.000010848 4 6 -0.000446384 -0.000001841 0.000084604 5 1 -0.000046965 0.000000830 0.000017814 6 6 -0.000446617 0.000002257 0.000084787 7 6 -0.000312373 -0.000005660 -0.000003092 8 1 -0.000028168 -0.000000602 0.000001765 9 1 -0.000017782 0.000000682 -0.000010913 10 1 -0.000047017 -0.000000802 0.000017889 11 6 0.000727409 -0.000059588 -0.000077345 12 1 0.000046553 0.000038806 0.000099435 13 1 0.000077926 0.000038551 -0.000112356 14 6 0.000727355 0.000058935 -0.000077507 15 1 0.000077896 -0.000038681 -0.000112339 16 1 0.000046521 -0.000038785 0.000099451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727409 RMS 0.000191514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064367023 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83802 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785344 -1.505250 0.661062 2 1 0 -0.809065 -2.584428 0.626923 3 1 0 -0.225152 -1.117495 1.500480 4 6 0 -1.386201 -0.733474 -0.248360 5 1 0 -1.936631 -1.183838 -1.080125 6 6 0 -1.385577 0.734744 -0.248116 7 6 0 -0.783916 1.505706 0.661465 8 1 0 -0.806721 2.584915 0.627685 9 1 0 -0.223914 1.117195 1.500660 10 1 0 -1.935756 1.185852 -1.079644 11 6 0 2.072229 -0.664589 -0.428782 12 1 0 1.599007 -1.259615 -1.198852 13 1 0 2.537247 -1.262481 0.342782 14 6 0 2.072572 0.662953 -0.429331 15 1 0 2.537896 1.261243 0.341741 16 1 0 1.599656 1.257588 -1.199891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111989 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 C 3.010957 4.090358 2.810222 2.490875 3.405222 8 H 4.090358 5.169344 3.848095 3.480655 4.289150 9 H 2.810222 3.848094 2.234690 2.799100 3.858575 10 H 3.405222 4.289150 3.858576 2.162604 2.369690 11 C 3.171781 3.619689 3.033996 3.463817 4.094487 12 H 3.033932 3.299605 3.261004 3.176747 3.538442 13 H 3.346617 3.609166 2.998688 4.002841 4.695362 14 C 3.749366 4.468220 3.489083 3.734417 4.461824 15 H 4.335824 5.106139 3.825637 4.441357 5.293535 16 H 4.096907 4.888790 4.032734 3.712826 4.298864 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 2.133998 1.081107 1.804426 0.000000 10 H 1.094364 2.111990 2.479328 3.097270 0.000000 11 C 3.734595 3.749185 4.468082 3.488521 4.462252 12 H 3.713369 4.097085 4.889190 4.032324 4.299891 13 H 4.441466 4.335267 5.105462 3.824598 5.293900 14 C 3.463638 3.171685 3.619605 3.033982 4.094267 15 H 4.002346 3.346105 3.608370 2.998573 4.694633 16 H 3.176612 3.034407 3.300376 3.261610 3.538184 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125883 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099946 1.082129 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932853 2.3154226 1.6962190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9909111890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 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) = 0.722631221648E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000248588 0.000008959 -0.000031612 2 1 -0.000022263 0.000000780 -0.000000670 3 1 -0.000012479 -0.000001368 -0.000016981 4 6 -0.000404067 -0.000005471 0.000081010 5 1 -0.000043509 0.000001520 0.000020990 6 6 -0.000404329 0.000005866 0.000081234 7 6 -0.000248540 -0.000008758 -0.000031659 8 1 -0.000022289 -0.000000767 -0.000000641 9 1 -0.000012446 0.000001402 -0.000017082 10 1 -0.000043561 -0.000001507 0.000021098 11 6 0.000624458 -0.000088247 -0.000044972 12 1 0.000057878 0.000058193 0.000141932 13 1 0.000048752 0.000058306 -0.000149756 14 6 0.000624431 0.000087685 -0.000045138 15 1 0.000048714 -0.000058454 -0.000149721 16 1 0.000057838 -0.000058138 0.000141968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624458 RMS 0.000169671 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106034895 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09914 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792425 -1.505181 0.659856 2 1 0 -0.816762 -2.584371 0.626232 3 1 0 -0.226699 -1.117413 1.495586 4 6 0 -1.398704 -0.733472 -0.245989 5 1 0 -1.954471 -1.183842 -1.074211 6 6 0 -1.398091 0.734752 -0.245738 7 6 0 -0.790994 1.505644 0.660257 8 1 0 -0.814430 2.584865 0.627002 9 1 0 -0.225432 1.117116 1.495744 10 1 0 -1.953632 1.185870 -1.073704 11 6 0 2.090941 -0.664588 -0.429811 12 1 0 1.593680 -1.259537 -1.184881 13 1 0 2.580105 -1.262496 0.326839 14 6 0 2.091282 0.662935 -0.430362 15 1 0 2.580750 1.261221 0.325793 16 1 0 1.594326 1.257513 -1.185925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112013 2.479389 3.097332 1.094378 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162621 7 C 3.010825 4.090237 2.810094 2.490829 3.405201 8 H 4.090237 5.169236 3.847951 3.480639 4.289169 9 H 2.810094 3.847951 2.234529 2.799085 3.858582 10 H 3.405201 4.289169 3.858583 2.162622 2.369713 11 C 3.194960 3.640815 3.046910 3.495162 4.129193 12 H 3.026036 3.293258 3.243283 3.180035 3.550683 13 H 3.397610 3.657280 3.043874 4.054493 4.746736 14 C 3.768961 4.485321 3.500278 3.763502 4.493689 15 H 4.375258 5.140226 3.861099 4.487960 5.339154 16 H 4.090961 4.884396 4.018321 3.715605 4.308903 6 7 8 9 10 6 C 0.000000 7 C 1.335540 0.000000 8 H 2.127264 1.079988 0.000000 9 H 2.134031 1.081135 1.804416 0.000000 10 H 1.094378 2.112014 2.479389 3.097332 0.000000 11 C 3.763692 3.768780 4.485196 3.499688 4.494148 12 H 3.716163 4.091141 4.884807 4.017885 4.309965 13 H 4.488082 4.374708 5.139567 3.860043 5.339549 14 C 3.494992 3.194859 3.640742 3.046856 4.129004 15 H 4.054009 3.397097 3.656503 3.043717 4.746039 16 H 3.179903 3.026501 3.294036 3.243853 3.550454 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805087 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125932 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517050 3.100106 1.082296 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999889 2.2803508 1.6762107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7779155734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694539179E-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=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000198728 0.000013473 -0.000056325 2 1 -0.000017623 0.000001048 -0.000002571 3 1 -0.000009080 -0.000002137 -0.000023130 4 6 -0.000367889 -0.000010035 0.000079310 5 1 -0.000039742 0.000002359 0.000024721 6 6 -0.000368194 0.000010427 0.000079598 7 6 -0.000198650 -0.000013339 -0.000056428 8 1 -0.000017654 -0.000001042 -0.000002535 9 1 -0.000009049 0.000002182 -0.000023287 10 1 -0.000039794 -0.000002366 0.000024881 11 6 0.000541070 -0.000126539 -0.000018279 12 1 0.000081306 0.000084035 0.000195000 13 1 0.000010871 0.000084620 -0.000198810 14 6 0.000541078 0.000126052 -0.000018457 15 1 0.000010820 -0.000084793 -0.000198750 16 1 0.000081256 -0.000083947 0.000195061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541078 RMS 0.000157508 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169483513 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36025 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798486 -1.505127 0.657903 2 1 0 -0.823420 -2.584330 0.624779 3 1 0 -0.226356 -1.117357 1.489306 4 6 0 -1.411245 -0.733469 -0.243593 5 1 0 -1.973266 -1.183840 -1.067604 6 6 0 -1.410646 0.734760 -0.243332 7 6 0 -0.797051 1.505596 0.658300 8 1 0 -0.821104 2.584830 0.625561 9 1 0 -0.225046 1.117062 1.489432 10 1 0 -1.972478 1.185884 -1.067060 11 6 0 2.108672 -0.664587 -0.430116 12 1 0 1.583892 -1.259429 -1.166709 13 1 0 2.625470 -1.262523 0.308123 14 6 0 2.109010 0.662918 -0.430669 15 1 0 2.626112 1.261206 0.307073 16 1 0 1.584534 1.257414 -1.167757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112039 2.479450 3.097402 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 C 3.010724 4.090148 2.810008 2.490795 3.405186 8 H 4.090148 5.169161 3.847853 3.480633 4.289191 9 H 2.810008 3.847853 2.234419 2.799091 3.858608 10 H 3.405187 4.289191 3.858609 2.162636 2.369724 11 C 3.215876 3.659970 3.056392 3.525528 4.163920 12 H 3.010864 3.280235 3.217390 3.177990 3.559341 13 H 3.450316 3.707059 3.090175 4.108450 4.800749 14 C 3.786680 4.500859 3.508507 3.791714 4.525614 15 H 4.416283 5.175747 3.897668 4.536763 5.387232 16 H 4.079639 4.875492 3.997354 3.713810 4.315981 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 2.134074 1.081170 1.804413 0.000000 10 H 1.094393 2.112040 2.479451 3.097403 0.000000 11 C 3.791919 3.786497 4.500750 3.507872 4.526115 12 H 3.714387 4.079817 4.875917 3.996880 4.317088 13 H 4.536901 4.415740 5.175111 3.896582 5.387667 14 C 3.525370 3.215766 3.659910 3.056281 4.163777 15 H 4.107981 3.449802 3.706308 3.089960 4.800099 16 H 3.177865 3.011316 3.281024 3.217908 3.559156 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523729 1.081483 0.000000 16 H 2.124364 2.516843 3.100299 1.082498 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082038 2.2480506 1.6573378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854643545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831834446E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-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 -0.000160963 0.000018629 -0.000077209 2 1 -0.000014037 0.000001355 -0.000004067 3 1 -0.000007218 -0.000002892 -0.000028843 4 6 -0.000337491 -0.000014933 0.000078987 5 1 -0.000035905 0.000003241 0.000028564 6 6 -0.000337860 0.000015354 0.000079377 7 6 -0.000160843 -0.000018575 -0.000077391 8 1 -0.000014069 -0.000001358 -0.000004022 9 1 -0.000007205 0.000002957 -0.000029083 10 1 -0.000035945 -0.000003278 0.000028804 11 6 0.000475015 -0.000172139 0.000003276 12 1 0.000116962 0.000114766 0.000254297 13 1 -0.000036164 0.000115915 -0.000255121 14 6 0.000475056 0.000171714 0.000003079 15 1 -0.000036231 -0.000116114 -0.000255034 16 1 0.000116898 -0.000114642 0.000254387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475056 RMS 0.000155798 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248192081 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62136 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803597 -1.505087 0.655304 2 1 0 -0.829109 -2.584303 0.622667 3 1 0 -0.224410 -1.117324 1.481861 4 6 0 -1.423651 -0.733466 -0.241205 5 1 0 -1.992624 -1.183834 -1.060454 6 6 0 -1.423070 0.734768 -0.240930 7 6 0 -0.802154 1.505561 0.655695 8 1 0 -0.826812 2.584809 0.623462 9 1 0 -0.223040 1.117029 1.481942 10 1 0 -1.991905 1.185893 -1.059858 11 6 0 2.125328 -0.664586 -0.429768 12 1 0 1.570259 -1.259292 -1.144262 13 1 0 2.672535 -1.262562 0.286413 14 6 0 2.125665 0.662902 -0.430323 15 1 0 2.673175 1.261199 0.285359 16 1 0 1.570897 1.257293 -1.145312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081209 1.804412 0.000000 4 C 1.335514 2.127287 2.134124 0.000000 5 H 2.112064 2.479511 3.097478 1.094408 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 C 3.010649 4.090086 2.809958 2.490770 3.405177 8 H 4.090086 5.169112 3.847795 3.480635 4.289215 9 H 2.809959 3.847795 2.234353 2.799114 3.858649 10 H 3.405177 4.289214 3.858650 2.162647 2.369727 11 C 3.234567 3.677177 3.062771 3.554653 4.198203 12 H 2.988987 3.261082 3.183946 3.171041 3.564667 13 H 3.504054 3.757869 3.137273 4.163780 4.856332 14 C 3.802544 4.514844 3.514044 3.818803 4.557171 15 H 4.458378 5.212259 3.935097 4.586932 5.436826 16 H 4.063396 4.862472 3.970387 3.707810 4.320299 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 2.134124 1.081210 1.804413 0.000000 10 H 1.094408 2.112065 2.479512 3.097479 0.000000 11 C 3.819029 3.802357 4.514753 3.513349 4.557729 12 H 3.708409 4.063570 4.862911 3.969857 4.321465 13 H 4.587090 4.457840 5.211650 3.933967 5.437314 14 C 3.554512 3.234445 3.677134 3.062582 4.198121 15 H 4.163332 3.503537 3.757148 3.136982 4.855744 16 H 3.170927 2.989421 3.261882 3.184392 3.564542 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081631 1.806060 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126074 3.100502 2.523761 1.081631 0.000000 16 H 2.124386 2.516585 3.100502 1.082718 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178282 2.2185138 1.6396611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141623443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -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) = 0.720017036064E-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=1.22D-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=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 -0.000133495 0.000023381 -0.000093651 2 1 -0.000011372 0.000001627 -0.000005202 3 1 -0.000006390 -0.000003520 -0.000033463 4 6 -0.000312355 -0.000019361 0.000079188 5 1 -0.000032313 0.000004017 0.000031883 6 6 -0.000312798 0.000019832 0.000079708 7 6 -0.000133324 -0.000023413 -0.000093934 8 1 -0.000011404 -0.000001638 -0.000005145 9 1 -0.000006400 0.000003611 -0.000033806 10 1 -0.000032336 -0.000004090 0.000032223 11 6 0.000424035 -0.000219444 0.000019962 12 1 0.000161753 0.000146591 0.000311327 13 1 -0.000089650 0.000148403 -0.000310201 14 6 0.000424106 0.000219068 0.000019744 15 1 -0.000089733 -0.000148623 -0.000310083 16 1 0.000161677 -0.000146442 0.000311451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424106 RMS 0.000162551 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333020569 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88252 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807934 -1.505060 0.652211 2 1 0 -0.833997 -2.584289 0.620041 3 1 0 -0.221300 -1.117313 1.473562 4 6 0 -1.435813 -0.733464 -0.238843 5 1 0 -2.012174 -1.183825 -1.052935 6 6 0 -1.435256 0.734775 -0.238551 7 6 0 -0.806479 1.505538 0.652592 8 1 0 -0.831724 2.584800 0.620854 9 1 0 -0.219849 1.117018 1.473581 10 1 0 -2.011546 1.185898 -1.052272 11 6 0 2.140987 -0.664586 -0.428901 12 1 0 1.553915 -1.259129 -1.117822 13 1 0 2.720319 -1.262610 0.261716 14 6 0 2.141322 0.662888 -0.429457 15 1 0 2.720956 1.261197 0.260660 16 1 0 1.554550 1.257151 -1.118874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081251 1.804415 0.000000 4 C 1.335504 2.127303 2.134178 0.000000 5 H 2.112087 2.479566 3.097554 1.094423 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 C 3.010598 4.090049 2.809942 2.490753 3.405172 8 H 4.090049 5.169089 3.847774 3.480643 4.289238 9 H 2.809943 3.847776 2.234331 2.799151 3.858703 10 H 3.405172 4.289238 3.858704 2.162657 2.369724 11 C 3.251358 3.692705 3.066713 3.582508 4.231758 12 H 2.961727 3.237026 3.144323 3.160285 3.567474 13 H 3.558066 3.808989 3.184777 4.219478 4.912332 14 C 3.816819 4.527486 3.517468 3.844741 4.588094 15 H 4.500950 5.249248 3.973073 4.637554 5.486910 16 H 4.043251 4.846199 3.938584 3.698550 4.322526 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 2.134179 1.081253 1.804417 0.000000 10 H 1.094424 2.112088 2.479567 3.097556 0.000000 11 C 3.844991 3.816624 4.527417 3.516688 4.588727 12 H 3.699177 4.043416 4.846654 3.937979 4.323768 13 H 4.637739 4.500415 5.248672 3.971880 5.487468 14 C 3.582391 3.251219 3.692683 3.066418 4.231755 15 H 4.219055 3.557543 3.808307 3.184383 4.911826 16 H 3.160187 2.962135 3.237840 3.144670 3.567429 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516281 3.100684 1.082934 1.806553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286438 2.1914274 1.6230853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620960373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 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) = 0.719232465073E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114768 0.000026874 -0.000104830 2 1 -0.000009504 0.000001805 -0.000005990 3 1 -0.000006189 -0.000003928 -0.000036410 4 6 -0.000291652 -0.000022634 0.000079093 5 1 -0.000029182 0.000004562 0.000034107 6 6 -0.000292188 0.000023180 0.000079782 7 6 -0.000114532 -0.000027004 -0.000105241 8 1 -0.000009540 -0.000001827 -0.000005918 9 1 -0.000006225 0.000004049 -0.000036882 10 1 -0.000029184 -0.000004676 0.000034575 11 6 0.000385893 -0.000261399 0.000031815 12 1 0.000209837 0.000174721 0.000356428 13 1 -0.000144204 0.000177320 -0.000354420 14 6 0.000385984 0.000261063 0.000031577 15 1 -0.000144299 -0.000177547 -0.000354271 16 1 0.000209752 -0.000174561 0.000356583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385984 RMS 0.000172987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420067966 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807883 -1.505057 0.652263 2 1 0 -0.833920 -2.584287 0.620082 3 1 0 -0.221581 -1.117311 1.473802 4 6 0 -1.435448 -0.733465 -0.238968 5 1 0 -2.011503 -1.183827 -1.053226 6 6 0 -1.434890 0.734776 -0.238676 7 6 0 -0.806429 1.505536 0.652644 8 1 0 -0.831646 2.584798 0.620895 9 1 0 -0.220133 1.117015 1.473823 10 1 0 -2.010872 1.185901 -1.052564 11 6 0 2.140597 -0.664586 -0.428837 12 1 0 1.552564 -1.259107 -1.115760 13 1 0 2.720892 -1.262601 0.259768 14 6 0 2.140932 0.662889 -0.429393 15 1 0 2.721528 1.261187 0.258713 16 1 0 1.553199 1.257131 -1.116812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081214 1.804388 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097437 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 C 3.010594 4.090046 2.809924 2.490735 3.405125 8 H 4.090045 5.169086 3.847758 3.480634 4.289206 9 H 2.809925 3.847759 2.234326 2.799093 3.858609 10 H 3.405124 4.289205 3.858610 2.162641 2.369728 11 C 3.250954 3.692321 3.066738 3.581744 4.230769 12 H 2.959411 3.234897 3.142218 3.158050 3.565411 13 H 3.558805 3.809641 3.186399 4.219465 4.911794 14 C 3.816475 4.527173 3.517489 3.844029 4.587183 15 H 4.501526 5.249712 3.974367 4.637540 5.486426 16 H 4.041537 4.844754 3.936890 3.696633 4.320813 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 2.134102 1.081215 1.804389 0.000000 10 H 1.094387 2.112009 2.479506 3.097437 0.000000 11 C 3.844279 3.816280 4.527103 3.516712 4.587813 12 H 3.697259 4.041702 4.845208 3.936286 4.322052 13 H 4.637724 4.500992 5.249136 3.973176 5.486982 14 C 3.581626 3.250815 3.692298 3.066446 4.230764 15 H 4.219042 3.558282 3.808959 3.186008 4.911286 16 H 3.157951 2.959819 3.235709 3.142567 3.565362 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082173 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288498 2.1922039 1.6234807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2734002835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.719217622365E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 -0.000104102 0.000000592 -0.000083579 2 1 -0.000009871 0.000000018 -0.000006055 3 1 0.000007230 -0.000000020 -0.000018383 4 6 -0.000306187 -0.000000003 0.000059283 5 1 -0.000041637 0.000000035 0.000016290 6 6 -0.000306867 0.000000253 0.000059798 7 6 -0.000103755 -0.000000477 -0.000083868 8 1 -0.000009929 -0.000000008 -0.000006013 9 1 0.000007428 0.000000020 -0.000018538 10 1 -0.000041857 -0.000000004 0.000016460 11 6 0.000389145 -0.000000493 0.000027724 12 1 -0.000037602 0.000000796 0.000063627 13 1 0.000103259 0.000000303 -0.000059040 14 6 0.000389101 0.000000146 0.000027710 15 1 0.000103253 -0.000000415 -0.000059042 16 1 -0.000037609 -0.000000743 0.000063626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389145 RMS 0.000109858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626151 Magnitude of analytic gradient = 0.0007611189 Magnitude of difference = 0.0000048435 Angle between gradients (degrees)= 0.3464 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692884070 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14373 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811772 -1.505043 0.648796 2 1 0 -0.838351 -2.584286 0.617063 3 1 0 -0.217573 -1.117325 1.464760 4 6 0 -1.447715 -0.733462 -0.236521 5 1 0 -2.031630 -1.183814 -1.045237 6 6 0 -1.447188 0.734784 -0.236205 7 6 0 -0.810301 1.505526 0.649163 8 1 0 -0.836108 2.584802 0.617898 9 1 0 -0.216015 1.117029 1.464696 10 1 0 -2.031122 1.185902 -1.044482 11 6 0 2.155903 -0.664585 -0.427674 12 1 0 1.536363 -1.258949 -1.087993 13 1 0 2.767839 -1.262665 0.234302 14 6 0 2.156237 0.662874 -0.428230 15 1 0 2.768473 1.261201 0.233246 16 1 0 1.536995 1.256996 -1.089045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081293 1.804420 0.000000 4 C 1.335495 2.127318 2.134235 0.000000 5 H 2.112105 2.479613 3.097630 1.094438 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162665 7 C 3.010569 4.090034 2.809959 2.490743 3.405171 8 H 4.090034 5.169089 3.847792 3.480657 4.289261 9 H 2.809961 3.847794 2.234354 2.799204 3.858769 10 H 3.405171 4.289260 3.858770 2.162666 2.369716 11 C 3.266841 3.707059 3.069148 3.609342 4.264554 12 H 2.930996 3.209829 3.100468 3.147358 3.569040 13 H 3.611670 3.859766 3.232311 4.274649 4.967730 14 C 3.830003 4.539190 3.519587 3.869752 4.618353 15 H 4.543450 5.286234 4.011294 4.687814 5.536570 16 H 4.020654 4.827891 3.903567 3.687440 4.323721 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127318 1.080037 0.000000 9 H 2.134236 1.081295 1.804422 0.000000 10 H 1.094439 2.112107 2.479614 3.097633 0.000000 11 C 3.870034 3.829795 4.539148 3.518694 4.619084 12 H 3.688101 4.020804 4.828364 3.902860 4.325059 13 H 4.688031 4.542915 5.285696 4.010012 5.537219 14 C 3.609255 3.266678 3.707064 3.068714 4.264657 15 H 4.274260 3.611136 3.859129 3.231782 4.967330 16 H 3.147283 2.931371 3.210660 3.100682 3.569103 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126196 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515945 3.100794 1.083107 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403415 2.1661873 1.6073580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248926839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -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) = 0.718469239590E-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103684 0.000029052 -0.000110353 2 1 -0.000008335 0.000001901 -0.000006423 3 1 -0.000006523 -0.000004118 -0.000037617 4 6 -0.000273967 -0.000024740 0.000078402 5 1 -0.000026386 0.000004867 0.000035136 6 6 -0.000274624 0.000025397 0.000079313 7 6 -0.000103369 -0.000029300 -0.000110925 8 1 -0.000008374 -0.000001934 -0.000006331 9 1 -0.000006601 0.000004280 -0.000038256 10 1 -0.000026358 -0.000005035 0.000035770 11 6 0.000358349 -0.000285499 0.000038661 12 1 0.000247173 0.000190586 0.000374731 13 1 -0.000186370 0.000194050 -0.000372794 14 6 0.000358457 0.000285191 0.000038415 15 1 -0.000186471 -0.000194269 -0.000372628 16 1 0.000247084 -0.000190429 0.000374899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374899 RMS 0.000179125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462156106 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811727 -1.505040 0.648871 2 1 0 -0.838277 -2.584285 0.617125 3 1 0 -0.217935 -1.117323 1.465080 4 6 0 -1.447275 -0.733463 -0.236680 5 1 0 -2.030812 -1.183817 -1.045614 6 6 0 -1.446747 0.734784 -0.236364 7 6 0 -0.810257 1.505523 0.649239 8 1 0 -0.836033 2.584801 0.617959 9 1 0 -0.216381 1.117027 1.465018 10 1 0 -2.030299 1.185904 -1.044861 11 6 0 2.155449 -0.664586 -0.427601 12 1 0 1.534970 -1.258924 -1.085697 13 1 0 2.768331 -1.262655 0.232128 14 6 0 2.155783 0.662875 -0.428158 15 1 0 2.768965 1.261189 0.231072 16 1 0 1.535602 1.256975 -1.086749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081254 1.804392 0.000000 4 C 1.335460 2.127299 2.134153 0.000000 5 H 2.112021 2.479547 3.097504 1.094399 0.000000 6 C 2.490724 3.480647 2.799141 1.468248 2.162648 7 C 3.010564 4.090031 2.809940 2.490724 3.405119 8 H 4.090030 5.169086 3.847775 3.480647 4.289225 9 H 2.809941 3.847777 2.234350 2.799141 3.858668 10 H 3.405118 4.289224 3.858669 2.162648 2.369722 11 C 3.266389 3.706629 3.069229 3.608437 4.263370 12 H 2.928530 3.207567 3.098256 3.144952 3.566798 13 H 3.612374 3.860382 3.234050 4.274478 4.966953 14 C 3.829617 4.538839 3.519658 3.868908 4.617261 15 H 4.544000 5.286672 4.012688 4.687655 5.535869 16 H 4.018838 4.826362 3.901796 3.685379 4.321859 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 2.134154 1.081255 1.804394 0.000000 10 H 1.094399 2.112021 2.479547 3.097505 0.000000 11 C 3.869189 3.829409 4.538796 3.518768 4.617988 12 H 3.686038 4.018988 4.826833 3.901092 4.323193 13 H 4.687871 4.543466 5.286134 4.011410 5.536515 14 C 3.608349 3.266227 3.706632 3.068799 4.263469 15 H 4.274088 3.611841 3.859746 3.233527 4.966549 16 H 3.144876 2.928906 3.208396 3.098475 3.566855 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125761 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099611 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405235 2.1670685 1.6078174 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374812441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.718451747120E-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 -0.000091626 0.000000348 -0.000086703 2 1 -0.000008698 -0.000000004 -0.000006424 3 1 0.000007769 -0.000000074 -0.000018524 4 6 -0.000290333 -0.000000054 0.000056755 5 1 -0.000039909 0.000000043 0.000016046 6 6 -0.000291191 0.000000287 0.000057417 7 6 -0.000091157 -0.000000245 -0.000087095 8 1 -0.000008767 0.000000013 -0.000006372 9 1 0.000008022 0.000000073 -0.000018725 10 1 -0.000040187 -0.000000014 0.000016265 11 6 0.000361940 -0.000000676 0.000033298 12 1 -0.000037667 0.000000956 0.000068697 13 1 0.000098790 0.000000444 -0.000063313 14 6 0.000361903 0.000000357 0.000033295 15 1 0.000098784 -0.000000557 -0.000063314 16 1 -0.000037673 -0.000000896 0.000068698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361940 RMS 0.000103702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206793 Magnitude of analytic gradient = 0.0007184708 Magnitude of difference = 0.0000063860 Angle between gradients (degrees)= 0.4771 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765691955 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40496 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815388 -1.505035 0.645235 2 1 0 -0.842436 -2.584295 0.613898 3 1 0 -0.213731 -1.117359 1.455790 4 6 0 -1.459391 -0.733462 -0.234227 5 1 0 -2.050805 -1.183803 -1.037500 6 6 0 -1.458905 0.734792 -0.233880 7 6 0 -0.813895 1.505522 0.645584 8 1 0 -0.840230 2.584814 0.614761 9 1 0 -0.212031 1.117063 1.455613 10 1 0 -2.050453 1.185905 -1.036623 11 6 0 2.170389 -0.664584 -0.426272 12 1 0 1.518862 -1.258758 -1.055509 13 1 0 2.814467 -1.262723 0.204520 14 6 0 2.170722 0.662860 -0.426828 15 1 0 2.815099 1.261205 0.203463 16 1 0 1.519492 1.256834 -1.056562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081334 1.804425 0.000000 4 C 1.335485 2.127330 2.134292 0.000000 5 H 2.112118 2.479647 3.097701 1.094452 0.000000 6 C 2.490740 3.480675 2.799269 1.468254 2.162674 7 C 3.010558 4.090039 2.810007 2.490740 3.405171 8 H 4.090038 5.169109 3.847846 3.480675 4.289281 9 H 2.810009 3.847849 2.234422 2.799269 3.858845 10 H 3.405171 4.289280 3.858846 2.162675 2.369708 11 C 3.281669 3.720800 3.071024 3.635510 4.296704 12 H 2.898605 3.181147 3.054259 3.133757 3.570500 13 H 3.664531 3.909869 3.279754 4.328797 5.021923 14 C 3.842648 4.550412 3.521228 3.894167 4.648051 15 H 4.585595 5.322958 4.049655 4.737250 5.585255 16 H 3.996961 4.808680 3.866880 3.675766 4.324823 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 2.134294 1.081336 1.804428 0.000000 10 H 1.094453 2.112120 2.479648 3.097705 0.000000 11 C 3.894489 3.842420 4.550403 3.520182 4.648908 12 H 3.676468 3.997089 4.809175 3.866038 4.326285 13 H 4.737507 4.585055 5.322467 4.048247 5.586023 14 C 3.635464 3.281476 3.720839 3.070407 4.296946 15 H 4.328451 3.663981 3.909288 3.279051 5.021661 16 H 3.133717 2.898938 3.182002 3.054297 3.570705 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126237 3.100880 2.523929 1.081899 0.000000 16 H 2.124330 2.515592 3.100880 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525887 2.1421272 1.5921839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9970235032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729542446E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 -0.000098926 0.000029212 -0.000109375 2 1 -0.000007775 0.000001858 -0.000006475 3 1 -0.000007040 -0.000004016 -0.000036623 4 6 -0.000258494 -0.000025060 0.000076304 5 1 -0.000024117 0.000004831 0.000034492 6 6 -0.000259304 0.000025852 0.000077487 7 6 -0.000098519 -0.000029595 -0.000110133 8 1 -0.000007818 -0.000001903 -0.000006357 9 1 -0.000007158 0.000004221 -0.000037452 10 1 -0.000024058 -0.000005057 0.000035322 11 6 0.000339394 -0.000303354 0.000040466 12 1 0.000283865 0.000202190 0.000380811 13 1 -0.000226624 0.000206688 -0.000379911 14 6 0.000339531 0.000303068 0.000040205 15 1 -0.000226730 -0.000206898 -0.000379737 16 1 0.000283772 -0.000202036 0.000380975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380975 RMS 0.000184086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511691732 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815346 -1.505033 0.645334 2 1 0 -0.842362 -2.584294 0.613978 3 1 0 -0.214156 -1.117358 1.456184 4 6 0 -1.458891 -0.733463 -0.234413 5 1 0 -2.049870 -1.183806 -1.037952 6 6 0 -1.458403 0.734793 -0.234067 7 6 0 -0.813854 1.505520 0.645683 8 1 0 -0.840155 2.584813 0.614840 9 1 0 -0.212463 1.117062 1.456010 10 1 0 -2.049510 1.185907 -1.037078 11 6 0 2.169882 -0.664585 -0.426196 12 1 0 1.517448 -1.258734 -1.052996 13 1 0 2.814881 -1.262712 0.202123 14 6 0 2.170214 0.662861 -0.426753 15 1 0 2.815513 1.261192 0.201066 16 1 0 1.518078 1.256813 -1.054048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081295 1.804399 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479579 3.097575 1.094413 0.000000 6 C 2.490720 3.480664 2.799207 1.468256 2.162657 7 C 3.010554 4.090036 2.809989 2.490720 3.405119 8 H 4.090036 5.169108 3.847831 3.480664 4.289245 9 H 2.809990 3.847834 2.234420 2.799206 3.858744 10 H 3.405118 4.289243 3.858745 2.162657 2.369713 11 C 3.281176 3.720330 3.071155 3.634490 4.295362 12 H 2.896018 3.178776 3.051954 3.131228 3.568137 13 H 3.665202 3.910452 3.281594 4.328487 5.020937 14 C 3.842227 4.550028 3.521342 3.893215 4.646811 15 H 4.586122 5.323374 4.051137 4.736963 5.584364 16 H 3.995067 4.807087 3.865046 3.673601 4.322861 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127311 1.080054 0.000000 9 H 2.134211 1.081296 1.804400 0.000000 10 H 1.094413 2.112034 2.479580 3.097576 0.000000 11 C 3.893536 3.842000 4.550018 3.520303 4.647662 12 H 3.674301 3.995195 4.807580 3.864208 4.324317 13 H 4.737219 4.585583 5.322882 4.049736 5.585128 14 C 3.634442 3.280984 3.720368 3.070545 4.295597 15 H 4.328140 3.664654 3.909871 3.280899 5.020669 16 H 3.131184 2.896351 3.179628 3.051999 3.568333 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523903 1.081002 0.000000 16 H 2.123868 2.515547 3.099623 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527427 2.1430881 1.5926936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105842192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.717709977916E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000086700 0.000000148 -0.000084790 2 1 -0.000008136 -0.000000022 -0.000006397 3 1 0.000007178 -0.000000125 -0.000017861 4 6 -0.000275513 -0.000000104 0.000054418 5 1 -0.000037766 0.000000048 0.000015438 6 6 -0.000276589 0.000000323 0.000055267 7 6 -0.000086086 -0.000000054 -0.000085298 8 1 -0.000008220 0.000000031 -0.000006333 9 1 0.000007497 0.000000124 -0.000018120 10 1 -0.000038116 -0.000000022 0.000015721 11 6 0.000343214 -0.000000897 0.000033695 12 1 -0.000034341 0.000001108 0.000071061 13 1 0.000092364 0.000000622 -0.000065769 14 6 0.000343197 0.000000601 0.000033681 15 1 0.000092361 -0.000000734 -0.000065772 16 1 -0.000034343 -0.000001047 0.000071059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343214 RMS 0.000098761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871325 Magnitude of analytic gradient = 0.0006842347 Magnitude of difference = 0.0000079453 Angle between gradients (degrees)= 0.6182 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822067138 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66617 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819097 -1.505036 0.641706 2 1 0 -0.846554 -2.584312 0.610707 3 1 0 -0.210284 -1.117415 1.446975 4 6 0 -1.470951 -0.733462 -0.231937 5 1 0 -2.069614 -1.183792 -1.029847 6 6 0 -1.470518 0.734802 -0.231548 7 6 0 -0.817574 1.505527 0.642030 8 1 0 -0.844396 2.584835 0.611608 9 1 0 -0.208397 1.117118 1.446649 10 1 0 -2.069467 1.185907 -1.028806 11 6 0 2.184859 -0.664583 -0.424894 12 1 0 1.502840 -1.258569 -1.021343 13 1 0 2.859612 -1.262780 0.172938 14 6 0 2.185192 0.662847 -0.425451 15 1 0 2.860245 1.261208 0.171877 16 1 0 1.503471 1.256675 -1.022398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081370 1.804431 0.000000 4 C 1.335474 2.127337 2.134350 0.000000 5 H 2.112126 2.479667 3.097767 1.094465 0.000000 6 C 2.490741 3.480695 2.799346 1.468264 2.162683 7 C 3.010563 4.090061 2.810082 2.490741 3.405174 8 H 4.090060 5.169147 3.847934 3.480695 4.289298 9 H 2.810085 3.847937 2.234533 2.799346 3.858930 10 H 3.405174 4.289297 3.858931 2.162684 2.369699 11 C 3.296627 3.734607 3.073379 3.661547 4.328519 12 H 2.866683 3.152909 3.007875 3.121272 3.573247 13 H 3.716361 3.959010 3.326945 4.381539 5.074465 14 C 3.855424 4.561704 3.523296 3.918483 4.677471 15 H 4.627138 5.359193 4.088015 4.785503 5.632555 16 H 3.973740 4.789867 3.830282 3.665059 4.326992 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 2.134353 1.081374 1.804434 0.000000 10 H 1.094466 2.112129 2.479668 3.097772 0.000000 11 C 3.918857 3.855166 4.561737 3.522045 4.678495 12 H 3.665810 3.973834 4.790387 3.829256 4.328615 13 H 4.785809 4.626583 5.358755 4.086433 5.633479 14 C 3.661556 3.296396 3.734693 3.072521 4.328943 15 H 4.381252 3.715789 3.958500 3.326014 5.074384 16 H 3.121283 2.866966 3.153802 3.007683 3.573645 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083383 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650157 2.1184533 1.5771911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8719063421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019557390E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000099326 0.000027910 -0.000102357 2 1 -0.000007698 0.000001737 -0.000006156 3 1 -0.000007804 -0.000003697 -0.000033870 4 6 -0.000243641 -0.000024048 0.000072863 5 1 -0.000022058 0.000004540 0.000032471 6 6 -0.000244647 0.000025008 0.000074388 7 6 -0.000098812 -0.000028451 -0.000103329 8 1 -0.000007750 -0.000001796 -0.000006005 9 1 -0.000007975 0.000003952 -0.000034925 10 1 -0.000021960 -0.000004836 0.000033538 11 6 0.000326427 -0.000305784 0.000037344 12 1 0.000307237 0.000203333 0.000365921 13 1 -0.000252816 0.000208803 -0.000366568 14 6 0.000326634 0.000305511 0.000037058 15 1 -0.000252936 -0.000209016 -0.000366417 16 1 0.000307127 -0.000203166 0.000366046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366568 RMS 0.000182884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553024710 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819054 -1.505034 0.641817 2 1 0 -0.846477 -2.584312 0.610795 3 1 0 -0.210741 -1.117415 1.447417 4 6 0 -1.470414 -0.733463 -0.232144 5 1 0 -2.068610 -1.183795 -1.030353 6 6 0 -1.469978 0.734802 -0.231757 7 6 0 -0.817531 1.505525 0.642142 8 1 0 -0.844317 2.584835 0.611694 9 1 0 -0.208864 1.117118 1.447096 10 1 0 -2.068453 1.185909 -1.029318 11 6 0 2.184314 -0.664584 -0.424809 12 1 0 1.501412 -1.258548 -1.018651 13 1 0 2.859973 -1.262767 0.170370 14 6 0 2.184647 0.662848 -0.425367 15 1 0 2.860606 1.261193 0.169309 16 1 0 1.502042 1.256656 -1.019707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081335 1.804406 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479601 3.097648 1.094428 0.000000 6 C 2.490723 3.480684 2.799288 1.468265 2.162667 7 C 3.010560 4.090060 2.810068 2.490723 3.405125 8 H 4.090058 5.169147 3.847922 3.480684 4.289264 9 H 2.810069 3.847926 2.234534 2.799287 3.858835 10 H 3.405124 4.289261 3.858835 2.162666 2.369704 11 C 3.296099 3.734103 3.073528 3.660451 4.327080 12 H 2.863995 3.150448 3.005474 3.118663 3.570823 13 H 3.717014 3.959574 3.328853 4.381146 5.073352 14 C 3.854972 4.561292 3.523427 3.917460 4.676140 15 H 4.627653 5.359597 4.089561 4.785139 5.631547 16 H 3.971786 4.788227 3.828386 3.662831 4.324982 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 2.134273 1.081336 1.804408 0.000000 10 H 1.094428 2.112045 2.479601 3.097649 0.000000 11 C 3.917831 3.854716 4.561323 3.522185 4.677155 12 H 3.663578 3.971880 4.788743 3.827367 4.326595 13 H 4.785443 4.627100 5.359158 4.087988 5.632464 14 C 3.660457 3.295869 3.734187 3.072681 4.327494 15 H 4.380856 3.716445 3.959063 3.327933 5.073263 16 H 3.118670 2.864280 3.151338 3.005293 3.571209 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515205 3.099637 1.082496 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651463 2.1194619 1.5777324 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8859387280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.716999830452E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000087840 0.000000005 -0.000077965 2 1 -0.000008061 -0.000000035 -0.000005982 3 1 0.000005610 -0.000000163 -0.000016395 4 6 -0.000260405 -0.000000140 0.000051866 5 1 -0.000035117 0.000000049 0.000014412 6 6 -0.000261753 0.000000347 0.000052954 7 6 -0.000087061 0.000000080 -0.000078602 8 1 -0.000008164 0.000000042 -0.000005899 9 1 0.000006009 0.000000162 -0.000016723 10 1 -0.000035556 -0.000000025 0.000014773 11 6 0.000330268 -0.000001139 0.000029398 12 1 -0.000028220 0.000001229 0.000070085 13 1 0.000084101 0.000000812 -0.000065657 14 6 0.000330296 0.000000862 0.000029330 15 1 0.000084106 -0.000000918 -0.000065668 16 1 -0.000028214 -0.000001170 0.000070074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330296 RMS 0.000094340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569361 Magnitude of analytic gradient = 0.0006536066 Magnitude of difference = 0.0000090760 Angle between gradients (degrees)= 0.7383 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856030166 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92732 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823193 -1.505041 0.638378 2 1 0 -0.850986 -2.584334 0.607648 3 1 0 -0.207713 -1.117488 1.438639 4 6 0 -1.482482 -0.733463 -0.229646 5 1 0 -2.087951 -1.183782 -1.022425 6 6 0 -1.482119 0.734812 -0.229201 7 6 0 -0.821628 1.505536 0.638669 8 1 0 -0.848892 2.584862 0.608601 9 1 0 -0.205578 1.117190 1.438112 10 1 0 -2.088079 1.185912 -1.021164 11 6 0 2.199686 -0.664583 -0.423712 12 1 0 1.489385 -1.258396 -0.986504 13 1 0 2.902929 -1.262831 0.140227 14 6 0 2.200022 0.662834 -0.424275 15 1 0 2.903568 1.261205 0.139156 16 1 0 1.490023 1.256530 -0.987571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081402 1.804435 0.000000 4 C 1.335463 2.127339 2.134405 0.000000 5 H 2.112129 2.479671 3.097826 1.094477 0.000000 6 C 2.490746 3.480715 2.799431 1.468275 2.162693 7 C 3.010578 4.090094 2.810178 2.490746 3.405179 8 H 4.090092 5.169196 3.848047 3.480714 4.289311 9 H 2.810181 3.848052 2.234679 2.799432 3.859022 10 H 3.405179 4.289310 3.859022 2.162694 2.369694 11 C 3.312431 3.749099 3.077180 3.687921 4.360259 12 H 2.837092 3.126783 2.963328 3.111332 3.578295 13 H 3.767068 4.007086 3.373884 4.432704 5.125124 14 C 3.868945 4.573578 3.526638 3.943141 4.706855 15 H 4.667985 5.394843 4.126367 4.832407 5.678248 16 H 3.952335 4.772555 3.795361 3.656543 4.331078 6 7 8 9 10 6 C 0.000000 7 C 1.335464 0.000000 8 H 2.127339 1.080088 0.000000 9 H 2.134409 1.081406 1.804439 0.000000 10 H 1.094479 2.112132 2.479673 3.097833 0.000000 11 C 3.943580 3.868644 4.573662 3.525109 4.708099 12 H 3.657352 3.952378 4.773105 3.794084 4.332908 13 H 4.832773 4.667400 5.394467 4.124539 5.679377 14 C 3.688007 3.312154 3.749252 3.076009 4.360928 15 H 4.432497 3.766471 4.006670 3.372657 5.125285 16 H 3.111421 2.837322 3.127739 2.962839 3.578956 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126248 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100872 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772370 2.0944954 1.5620680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433632076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000404 0.000000 -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) = 0.716349218968E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102866 0.000025197 -0.000090058 2 1 -0.000007944 0.000001546 -0.000005510 3 1 -0.000008550 -0.000003187 -0.000029601 4 6 -0.000228422 -0.000021727 0.000067750 5 1 -0.000020207 0.000004009 0.000029125 6 6 -0.000229681 0.000022887 0.000069698 7 6 -0.000102229 -0.000025926 -0.000091268 8 1 -0.000008008 -0.000001619 -0.000005316 9 1 -0.000008777 0.000003498 -0.000030922 10 1 -0.000020067 -0.000004386 0.000030477 11 6 0.000316410 -0.000295081 0.000030120 12 1 0.000316278 0.000195699 0.000335255 13 1 -0.000264331 0.000201829 -0.000337458 14 6 0.000316758 0.000294819 0.000029787 15 1 -0.000264488 -0.000202084 -0.000337371 16 1 0.000316123 -0.000195475 0.000335293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337458 RMS 0.000175926 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580037696 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823141 -1.505041 0.638486 2 1 0 -0.850901 -2.584336 0.607729 3 1 0 -0.208160 -1.117490 1.439088 4 6 0 -1.481942 -0.733464 -0.229863 5 1 0 -2.086949 -1.183785 -1.022948 6 6 0 -1.481575 0.734812 -0.229419 7 6 0 -0.821579 1.505536 0.638779 8 1 0 -0.848804 2.584863 0.608681 9 1 0 -0.206038 1.117192 1.438569 10 1 0 -2.087062 1.185913 -1.021695 11 6 0 2.199130 -0.664583 -0.423615 12 1 0 1.487981 -1.258379 -0.983700 13 1 0 2.903249 -1.262818 0.137562 14 6 0 2.199466 0.662835 -0.424178 15 1 0 2.903888 1.261190 0.136491 16 1 0 1.488618 1.256516 -0.984768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081371 1.804414 0.000000 4 C 1.335432 2.127322 2.134337 0.000000 5 H 2.112056 2.479610 3.097720 1.094444 0.000000 6 C 2.490730 3.480705 2.799380 1.468276 2.162679 7 C 3.010577 4.090094 2.810168 2.490730 3.405135 8 H 4.090093 5.169199 3.848041 3.480705 4.289280 9 H 2.810171 3.848045 2.234684 2.799379 3.858937 10 H 3.405133 4.289277 3.858937 2.162678 2.369698 11 C 3.311880 3.748575 3.077309 3.686811 4.358812 12 H 2.834363 3.124288 2.960852 3.108737 3.575923 13 H 3.767703 4.007632 3.375790 4.432281 5.123974 14 C 3.868474 4.573149 3.526752 3.942102 4.705516 15 H 4.668488 5.395236 4.127920 4.832014 5.677205 16 H 3.950365 4.770906 3.793421 3.654330 4.329112 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080090 0.000000 9 H 2.134337 1.081372 1.804416 0.000000 10 H 1.094444 2.112056 2.479611 3.097721 0.000000 11 C 3.942538 3.868175 4.573230 3.525235 4.706748 12 H 3.655134 3.950408 4.771450 3.792153 4.330928 13 H 4.832379 4.667906 5.394858 4.126104 5.678324 14 C 3.686892 3.311606 3.748724 3.076153 4.359468 15 H 4.432071 3.767108 4.007215 3.374579 5.124124 16 H 3.108822 2.834594 3.125240 2.960377 3.576568 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.125794 3.099652 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099653 1.082600 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773572 2.0955043 1.5626124 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572884311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.716331005348E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000092944 -0.000000072 -0.000067060 2 1 -0.000008307 -0.000000040 -0.000005237 3 1 0.000003349 -0.000000180 -0.000014243 4 6 -0.000243978 -0.000000149 0.000048714 5 1 -0.000031969 0.000000044 0.000012972 6 6 -0.000245664 0.000000345 0.000050106 7 6 -0.000091972 0.000000146 -0.000067835 8 1 -0.000008437 0.000000046 -0.000005126 9 1 0.000003848 0.000000180 -0.000014658 10 1 -0.000032519 -0.000000021 0.000013432 11 6 0.000320054 -0.000001306 0.000021558 12 1 -0.000020487 0.000001266 0.000065812 13 1 0.000074650 0.000000944 -0.000062779 14 6 0.000320173 0.000001050 0.000021372 15 1 0.000074669 -0.000001042 -0.000062808 16 1 -0.000020466 -0.000001211 0.000065779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320173 RMS 0.000089957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265116 Magnitude of analytic gradient = 0.0006232396 Magnitude of difference = 0.0000093266 Angle between gradients (degrees)= 0.8008 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872983954 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18839 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827907 -1.505048 0.635399 2 1 0 -0.855954 -2.584359 0.604860 3 1 0 -0.206411 -1.117572 1.431068 4 6 0 -1.494038 -0.733464 -0.227361 5 1 0 -2.105707 -1.183775 -1.015387 6 6 0 -1.493770 0.734822 -0.226837 7 6 0 -0.826288 1.505547 0.635648 8 1 0 -0.853946 2.584889 0.605888 9 1 0 -0.203941 1.117272 1.430270 10 1 0 -2.106204 1.185919 -1.013823 11 6 0 2.215154 -0.664582 -0.422870 12 1 0 1.479277 -1.258246 -0.952005 13 1 0 2.944193 -1.262872 0.107135 14 6 0 2.215500 0.662822 -0.423447 15 1 0 2.944849 1.261194 0.106038 16 1 0 1.479934 1.256409 -0.953101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081427 1.804436 0.000000 4 C 1.335450 2.127335 2.134458 0.000000 5 H 2.112127 2.479661 3.097878 1.094488 0.000000 6 C 2.490752 3.480732 2.799519 1.468287 2.162705 7 C 3.010595 4.090129 2.810283 2.490752 3.405185 8 H 4.090127 5.169249 3.848174 3.480732 4.289321 9 H 2.810288 3.848181 2.234846 2.799521 3.859115 10 H 3.405184 4.289319 3.859116 2.162707 2.369695 11 C 3.329646 3.764768 3.083223 3.714980 4.392093 12 H 2.811381 3.104143 2.922391 3.105013 3.586317 13 H 3.816602 4.054032 3.420557 4.482193 5.173760 14 C 3.883702 4.586439 3.531951 3.968468 4.736364 15 H 4.708080 5.429844 4.164694 4.877862 5.722201 16 H 3.933842 4.757638 3.763484 3.651138 4.337649 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 2.134462 1.081432 1.804442 0.000000 10 H 1.094490 2.112132 2.479663 3.097887 0.000000 11 C 3.968990 3.883335 4.586587 3.530036 4.737902 12 H 3.652013 3.933806 4.758220 3.761854 4.339751 13 H 4.878302 4.707440 5.429538 4.162513 5.723603 14 C 3.715175 3.329316 3.765020 3.081637 4.393097 15 H 4.482100 3.815976 4.053747 3.418945 5.174253 16 H 3.105226 2.811558 3.105206 2.921515 3.587345 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807700 0.000000 14 C 1.327404 2.124124 2.126219 0.000000 15 H 2.126220 3.100797 2.524066 1.081829 0.000000 16 H 2.124123 2.514656 3.100795 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888891 2.0697776 1.5465982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064583494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000407 0.000000 -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) = 0.715727010577E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-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=1.51D-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 -0.000107100 0.000021480 -0.000074318 2 1 -0.000008297 0.000001316 -0.000004646 3 1 -0.000009081 -0.000002564 -0.000024419 4 6 -0.000212009 -0.000018442 0.000061008 5 1 -0.000018482 0.000003315 0.000024823 6 6 -0.000213606 0.000019843 0.000063494 7 6 -0.000106309 -0.000022439 -0.000075801 8 1 -0.000008377 -0.000001406 -0.000004395 9 1 -0.000009366 0.000002939 -0.000026062 10 1 -0.000018302 -0.000003786 0.000026524 11 6 0.000305900 -0.000273112 0.000020448 12 1 0.000309943 0.000180713 0.000293980 13 1 -0.000260435 0.000186917 -0.000297251 14 6 0.000306503 0.000272870 0.000020027 15 1 -0.000260674 -0.000187285 -0.000297284 16 1 0.000309691 -0.000180357 0.000293872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309943 RMS 0.000163783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587926875 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827846 -1.505049 0.635493 2 1 0 -0.855861 -2.584362 0.604925 3 1 0 -0.206812 -1.117576 1.431490 4 6 0 -1.493526 -0.733465 -0.227574 5 1 0 -2.104768 -1.183777 -1.015893 6 6 0 -1.493253 0.734822 -0.227053 7 6 0 -0.826230 1.505548 0.635744 8 1 0 -0.853849 2.584892 0.605951 9 1 0 -0.204360 1.117277 1.430702 10 1 0 -2.105246 1.185920 -1.014339 11 6 0 2.214614 -0.664582 -0.422761 12 1 0 1.477925 -1.258234 -0.949156 13 1 0 2.944491 -1.262860 0.104445 14 6 0 2.214959 0.662822 -0.423338 15 1 0 2.945147 1.261179 0.103348 16 1 0 1.478582 1.256400 -0.950252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081401 1.804420 0.000000 4 C 1.335424 2.127320 2.134401 0.000000 5 H 2.112065 2.479608 3.097789 1.094461 0.000000 6 C 2.490738 3.480724 2.799478 1.468288 2.162693 7 C 3.010598 4.090133 2.810279 2.490739 3.405148 8 H 4.090130 5.169254 3.848174 3.480724 4.289294 9 H 2.810282 3.848180 2.234855 2.799477 3.859045 10 H 3.405145 4.289289 3.859045 2.162693 2.369698 11 C 3.329091 3.764241 3.083303 3.713912 4.390721 12 H 2.808667 3.101667 2.919863 3.102512 3.584088 13 H 3.817223 4.054567 3.422406 4.481795 5.172661 14 C 3.883227 4.586007 3.532022 3.967468 4.735092 15 H 4.708574 5.430232 4.166208 4.877492 5.721202 16 H 3.931896 4.756013 3.761518 3.649007 4.335802 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127320 1.080108 0.000000 9 H 2.134401 1.081404 1.804423 0.000000 10 H 1.094461 2.112065 2.479608 3.097791 0.000000 11 C 3.967986 3.882863 4.586152 3.530125 4.736614 12 H 3.649877 3.931860 4.756589 3.759901 4.337886 13 H 4.877929 4.707939 5.429925 4.164045 5.722591 14 C 3.714101 3.328764 3.764488 3.081736 4.391707 15 H 4.481697 3.816601 4.054281 3.420814 5.173138 16 H 3.102719 2.808846 3.102723 2.919005 3.585095 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123713 2.125799 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123714 2.514634 3.099669 1.082693 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890119 2.0707417 1.5471186 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6197434870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.715711497986E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000099295 -0.000000078 -0.000053723 2 1 -0.000008660 -0.000000038 -0.000004281 3 1 0.000000795 -0.000000178 -0.000011670 4 6 -0.000225599 -0.000000133 0.000044705 5 1 -0.000028434 0.000000034 0.000011214 6 6 -0.000227724 0.000000319 0.000046495 7 6 -0.000098087 0.000000130 -0.000054653 8 1 -0.000008825 0.000000042 -0.000004135 9 1 0.000001420 0.000000175 -0.000012190 10 1 -0.000029126 -0.000000012 0.000011799 11 6 0.000309284 -0.000001376 0.000012038 12 1 -0.000012604 0.000001225 0.000059184 13 1 0.000064910 0.000001000 -0.000057741 14 6 0.000309550 0.000001152 0.000011645 15 1 0.000064952 -0.000001090 -0.000057803 16 1 -0.000012558 -0.000001174 0.000059115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309550 RMS 0.000085251 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 = 0.0005934271 Magnitude of analytic gradient = 0.0005906374 Magnitude of difference = 0.0000087804 Angle between gradients (degrees)= 0.8057 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869054658 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44940 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833374 -1.505054 0.632883 2 1 0 -0.861581 -2.584382 0.602450 3 1 0 -0.206639 -1.117660 1.424497 4 6 0 -1.505602 -0.733466 -0.225111 5 1 0 -2.122721 -1.183772 -1.008892 6 6 0 -1.505465 0.734833 -0.224476 7 6 0 -0.831680 1.505554 0.633077 8 1 0 -0.859694 2.584914 0.603587 9 1 0 -0.203709 1.117356 1.423325 10 1 0 -2.123729 1.185931 -1.006904 11 6 0 2.231381 -0.664581 -0.422455 12 1 0 1.472758 -1.258124 -0.918576 13 1 0 2.983366 -1.262904 0.074257 14 6 0 2.231746 0.662810 -0.423061 15 1 0 2.984061 1.261175 0.073104 16 1 0 1.473456 1.256317 -0.919732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081445 1.804435 0.000000 4 C 1.335437 2.127325 2.134505 0.000000 5 H 2.112123 2.479639 3.097922 1.094498 0.000000 6 C 2.490756 3.480745 2.799605 1.468299 2.162720 7 C 3.010609 4.090161 2.810387 2.490756 3.405191 8 H 4.090157 5.169297 3.848302 3.480744 4.289326 9 H 2.810393 3.848311 2.235018 2.799608 3.859206 10 H 3.405189 4.289324 3.859206 2.162722 2.369703 11 C 3.348560 3.781863 3.091999 3.742824 4.423988 12 H 2.790384 3.085712 2.886191 3.102706 3.597381 13 H 3.864997 4.099867 3.467041 4.529984 5.220306 14 C 3.899951 4.600501 3.539671 3.994564 4.765968 15 H 4.747439 5.464200 4.203056 4.921848 5.764347 16 H 3.918832 4.745567 3.735491 3.649181 4.346777 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 2.127324 1.080126 0.000000 9 H 2.134512 1.081452 1.804443 0.000000 10 H 1.094501 2.112128 2.479641 3.097933 0.000000 11 C 3.995194 3.899485 4.600731 3.537212 4.767909 12 H 3.650132 3.918671 4.746183 3.733355 4.349243 13 H 4.922377 4.746706 5.463973 4.200365 5.766118 14 C 3.743177 3.348168 3.782261 3.089854 4.425459 15 H 4.530058 3.864346 4.099774 3.464918 5.221263 16 H 3.103111 2.790518 3.086950 2.884806 3.598929 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124049 2.126178 0.000000 15 H 2.126180 3.100698 2.524079 1.081756 0.000000 16 H 2.124049 2.514441 3.100696 1.083483 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996868 2.0441409 1.5307222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586929295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 -0.000001 -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) = 0.715157960144E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-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=1.50D-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 -0.000109729 0.000017167 -0.000057385 2 1 -0.000008550 0.000001064 -0.000003707 3 1 -0.000009226 -0.000001904 -0.000018937 4 6 -0.000194115 -0.000014584 0.000052909 5 1 -0.000016860 0.000002537 0.000020008 6 6 -0.000196178 0.000016268 0.000056096 7 6 -0.000108720 -0.000018414 -0.000059202 8 1 -0.000008656 -0.000001173 -0.000003382 9 1 -0.000009557 0.000002352 -0.000020975 10 1 -0.000016654 -0.000003120 0.000022142 11 6 0.000292116 -0.000245774 0.000010446 12 1 0.000293191 0.000162432 0.000250305 13 1 -0.000246282 0.000168072 -0.000253984 14 6 0.000293126 0.000245570 0.000009871 15 1 -0.000246675 -0.000168654 -0.000254199 16 1 0.000292768 -0.000161840 0.000249994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293191 RMS 0.000148983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573583410 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833304 -1.505056 0.632957 2 1 0 -0.861484 -2.584386 0.602495 3 1 0 -0.206977 -1.117666 1.424868 4 6 0 -1.505139 -0.733466 -0.225310 5 1 0 -2.121887 -1.183773 -1.009354 6 6 0 -1.504997 0.734833 -0.224680 7 6 0 -0.831615 1.505556 0.633153 8 1 0 -0.859591 2.584917 0.603629 9 1 0 -0.204068 1.117362 1.423709 10 1 0 -2.122871 1.185931 -1.007381 11 6 0 2.230880 -0.664581 -0.422340 12 1 0 1.471505 -1.258115 -0.915759 13 1 0 2.983642 -1.262894 0.071615 14 6 0 2.231245 0.662811 -0.422946 15 1 0 2.984336 1.261160 0.070462 16 1 0 1.472203 1.256313 -0.916916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081425 1.804423 0.000000 4 C 1.335416 2.127312 2.134461 0.000000 5 H 2.112073 2.479595 3.097853 1.094477 0.000000 6 C 2.490746 3.480739 2.799574 1.468300 2.162711 7 C 3.010613 4.090166 2.810388 2.490746 3.405162 8 H 4.090163 5.169304 3.848307 3.480739 4.289305 9 H 2.810392 3.848315 2.235031 2.799574 3.859152 10 H 3.405158 4.289299 3.859151 2.162710 2.369705 11 C 3.348025 3.781355 3.092023 3.741845 4.422751 12 H 2.787767 3.083331 2.883672 3.100385 3.595379 13 H 3.865595 4.100386 3.468779 4.529637 5.219308 14 C 3.899492 4.600085 3.539694 3.993647 4.764819 15 H 4.747919 5.464578 4.204486 4.921525 5.763438 16 H 3.916966 4.744014 3.733547 3.647205 4.345117 6 7 8 9 10 6 C 0.000000 7 C 1.335415 0.000000 8 H 2.127312 1.080127 0.000000 9 H 2.134462 1.081429 1.804428 0.000000 10 H 1.094477 2.112073 2.479595 3.097855 0.000000 11 C 3.994271 3.899030 4.600311 3.537257 4.766741 12 H 3.648149 3.916806 4.744622 3.731427 4.347562 13 H 4.922050 4.747191 5.464350 4.201817 5.765193 14 C 3.742191 3.347637 3.781747 3.089903 4.424200 15 H 4.529706 3.864949 4.100289 3.466681 5.220246 16 H 3.100782 2.787904 3.084560 2.882311 3.596901 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099683 2.524055 1.081027 0.000000 16 H 2.123683 2.514428 3.099684 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998170 2.0450208 1.5311960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4709152040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.715145398839E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104288 -0.000000039 -0.000039954 2 1 -0.000008912 -0.000000031 -0.000003273 3 1 -0.000001646 -0.000000159 -0.000008995 4 6 -0.000205208 -0.000000104 0.000039808 5 1 -0.000024698 0.000000023 0.000009288 6 6 -0.000207922 0.000000277 0.000042132 7 6 -0.000102759 0.000000051 -0.000041077 8 1 -0.000009123 0.000000032 -0.000003076 9 1 -0.000000850 0.000000151 -0.000009655 10 1 -0.000025580 0.000000000 0.000010040 11 6 0.000295296 -0.000001323 0.000002866 12 1 -0.000005868 0.000001117 0.000051620 13 1 0.000055741 0.000000966 -0.000051629 14 6 0.000295783 0.000001151 0.000002152 15 1 0.000055819 -0.000001048 -0.000051743 16 1 -0.000005785 -0.000001063 0.000051498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295783 RMS 0.000079960 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 = 0.0005560739 Magnitude of analytic gradient = 0.0005539769 Magnitude of difference = 0.0000076866 Angle between gradients (degrees)= 0.7634 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854671405 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71040 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839616 -1.505056 0.630888 2 1 0 -0.867882 -2.584402 0.600471 3 1 0 -0.208505 -1.117747 1.419075 4 6 0 -1.517099 -0.733467 -0.222940 5 1 0 -2.138825 -1.183771 -1.003087 6 6 0 -1.517149 0.734844 -0.222145 7 6 0 -0.837817 1.505556 0.631008 8 1 0 -0.866166 2.584932 0.601772 9 1 0 -0.204920 1.117432 1.417371 10 1 0 -2.140559 1.185948 -1.000490 11 6 0 2.248322 -0.664580 -0.422487 12 1 0 1.469600 -1.258023 -0.886525 13 1 0 3.020566 -1.262929 0.041902 14 6 0 2.248725 0.662801 -0.423149 15 1 0 3.021333 1.261148 0.040644 16 1 0 1.470374 1.256253 -0.887793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081456 1.804430 0.000000 4 C 1.335423 2.127310 2.134549 0.000000 5 H 2.112118 2.479609 3.097960 1.094507 0.000000 6 C 2.490757 3.480752 2.799686 1.468311 2.162737 7 C 3.010612 4.090182 2.810480 2.490758 3.405196 8 H 4.090177 5.169334 3.848419 3.480752 4.289330 9 H 2.810487 3.848431 2.235182 2.799690 3.859293 10 H 3.405195 4.289326 3.859292 2.162739 2.369721 11 C 3.369178 3.800380 3.103661 3.771334 4.455750 12 H 2.774175 3.071524 2.855084 3.104170 3.611070 13 H 3.912357 4.144674 3.513486 4.576120 5.264749 14 C 3.917710 4.615773 3.549946 4.021328 4.795493 15 H 4.786147 5.497968 4.241588 4.964406 5.804673 16 H 3.907337 4.736349 3.711624 3.650482 4.358134 6 7 8 9 10 6 C 0.000000 7 C 1.335425 0.000000 8 H 2.127309 1.080144 0.000000 9 H 2.134557 1.081465 1.804440 0.000000 10 H 1.094511 2.112124 2.479612 3.097974 0.000000 11 C 4.022101 3.917089 4.616109 3.546694 4.798001 12 H 3.651519 3.906974 4.736996 3.708739 4.361104 13 H 4.965046 4.785256 5.497834 4.238136 5.806961 14 C 3.771923 3.368712 3.800999 3.100738 4.457894 15 H 4.576448 3.911688 4.144867 3.510661 5.266379 16 H 3.104876 2.774285 3.073046 2.853010 3.613376 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081684 1.807622 0.000000 14 C 1.327381 2.123987 2.126135 0.000000 15 H 2.126138 3.100603 2.524077 1.081686 0.000000 16 H 2.123985 2.514277 3.100598 1.083471 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): 4.1094707 2.0177046 1.5145133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3000643664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 -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) = 0.714643304328E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-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 -0.000109430 0.000012797 -0.000041346 2 1 -0.000008569 0.000000814 -0.000002828 3 1 -0.000009003 -0.000001286 -0.000013725 4 6 -0.000174803 -0.000010669 0.000044033 5 1 -0.000015250 0.000001772 0.000015196 6 6 -0.000177539 0.000012705 0.000048185 7 6 -0.000108082 -0.000014424 -0.000043615 8 1 -0.000008712 -0.000000947 -0.000002401 9 1 -0.000009358 0.000001821 -0.000016279 10 1 -0.000015044 -0.000002492 0.000017895 11 6 0.000273721 -0.000219065 0.000001921 12 1 0.000272844 0.000144873 0.000210791 13 1 -0.000228809 0.000149464 -0.000214330 14 6 0.000275355 0.000218933 0.000001096 15 1 -0.000229461 -0.000150399 -0.000214800 16 1 0.000272140 -0.000143899 0.000210206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275355 RMS 0.000134132 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543040011 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839543 -1.505059 0.630944 2 1 0 -0.867785 -2.584406 0.600499 3 1 0 -0.208779 -1.117755 1.419392 4 6 0 -1.516693 -0.733468 -0.223121 5 1 0 -2.138105 -1.183772 -1.003497 6 6 0 -1.516735 0.734844 -0.222331 7 6 0 -0.837748 1.505559 0.631066 8 1 0 -0.866062 2.584936 0.601795 9 1 0 -0.205222 1.117440 1.417705 10 1 0 -2.139809 1.185948 -1.000919 11 6 0 2.247869 -0.664580 -0.422370 12 1 0 1.468474 -1.258016 -0.883796 13 1 0 3.020809 -1.262922 0.039355 14 6 0 2.248271 0.662801 -0.423032 15 1 0 3.021575 1.261134 0.038097 16 1 0 1.469248 1.256253 -0.885066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081442 1.804422 0.000000 4 C 1.335408 2.127300 2.134517 0.000000 5 H 2.112081 2.479575 3.097910 1.094492 0.000000 6 C 2.490750 3.480748 2.799665 1.468312 2.162731 7 C 3.010619 4.090189 2.810486 2.490751 3.405176 8 H 4.090185 5.169342 3.848429 3.480748 4.289314 9 H 2.810491 3.848439 2.235199 2.799666 3.859253 10 H 3.405171 4.289307 3.859252 2.162729 2.369721 11 C 3.368677 3.799907 3.103638 3.770460 4.454664 12 H 2.771716 3.069291 2.852635 3.102074 3.609328 13 H 3.912917 4.145161 3.515083 4.575821 5.263857 14 C 3.917280 4.615385 3.549930 4.020508 4.794483 15 H 4.786598 5.498327 4.242908 4.964126 5.803858 16 H 3.905592 4.734901 3.709745 3.648699 4.356689 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127299 1.080145 0.000000 9 H 2.134519 1.081447 1.804428 0.000000 10 H 1.094492 2.112081 2.479574 3.097913 0.000000 11 C 4.021274 3.916665 4.615716 3.546706 4.796966 12 H 3.649727 3.905230 4.735538 3.706880 4.359631 13 H 4.964761 4.785715 5.498192 4.239487 5.806126 14 C 3.771041 3.368216 3.800519 3.100748 4.456779 15 H 4.576141 3.912254 4.145350 3.512290 5.265461 16 H 3.102770 2.771830 3.070802 2.850592 3.611600 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806094 0.000000 14 C 1.327381 2.123659 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123661 2.514270 3.099699 1.082838 1.806092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096043 2.0184864 1.5149331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3110789300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.714633245270E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000106287 0.000000000 -0.000027363 2 1 -0.000008923 -0.000000024 -0.000002352 3 1 -0.000003701 -0.000000138 -0.000006479 4 6 -0.000183246 -0.000000078 0.000034195 5 1 -0.000020945 0.000000014 0.000007342 6 6 -0.000186789 0.000000235 0.000037272 7 6 -0.000104287 -0.000000060 -0.000028758 8 1 -0.000009197 0.000000019 -0.000002084 9 1 -0.000002661 0.000000120 -0.000007337 10 1 -0.000022098 0.000000010 0.000008330 11 6 0.000276856 -0.000001186 -0.000004489 12 1 -0.000000908 0.000000986 0.000044426 13 1 0.000047586 0.000000878 -0.000045535 14 6 0.000277659 0.000001100 -0.000005667 15 1 0.000047714 -0.000000956 -0.000045724 16 1 -0.000000773 -0.000000921 0.000044224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277659 RMS 0.000073959 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 = 0.0005138680 Magnitude of analytic gradient = 0.0005124014 Magnitude of difference = 0.0000065049 Angle between gradients (degrees)= 0.7076 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847931348 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97144 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846583 -1.505056 0.629429 2 1 0 -0.874788 -2.584418 0.598920 3 1 0 -0.212018 -1.117833 1.414886 4 6 0 -1.528424 -0.733469 -0.220904 5 1 0 -2.153845 -1.183772 -0.998105 6 6 0 -1.528750 0.734854 -0.219870 7 6 0 -0.844627 1.505548 0.629442 8 1 0 -0.873324 2.584940 0.600472 9 1 0 -0.207463 1.117497 1.412398 10 1 0 -2.156653 1.185971 -0.994601 11 6 0 2.265827 -0.664576 -0.422929 12 1 0 1.469261 -1.257934 -0.855718 13 1 0 3.056018 -1.262952 0.010045 14 6 0 2.266298 0.662796 -0.423689 15 1 0 3.056913 1.261114 0.008599 16 1 0 1.470170 1.256219 -0.857185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081461 1.804421 0.000000 4 C 1.335410 2.127291 2.134589 0.000000 5 H 2.112114 2.479574 3.097994 1.094516 0.000000 6 C 2.490755 3.480755 2.799761 1.468323 2.162757 7 C 3.010605 4.090192 2.810560 2.490756 3.405203 8 H 4.090186 5.169359 3.848522 3.480754 4.289332 9 H 2.810569 3.848538 2.235336 2.799765 3.859373 10 H 3.405200 4.289327 3.859372 2.162760 2.369747 11 C 3.391307 3.820135 3.118127 3.800250 4.487080 12 H 2.762222 3.061062 2.828775 3.108724 3.626661 13 H 3.958857 4.188590 3.560154 4.620692 5.307100 14 C 3.936835 4.632122 3.562730 4.048529 4.824668 15 H 4.824356 5.531263 4.280530 5.005631 5.843194 16 H 3.898975 4.729648 3.691637 3.654487 4.371144 6 7 8 9 10 6 C 0.000000 7 C 1.335412 0.000000 8 H 2.127289 1.080161 0.000000 9 H 2.134599 1.081472 1.804434 0.000000 10 H 1.094521 2.112122 2.479577 3.098011 0.000000 11 C 4.049500 3.935968 4.632598 3.558281 4.828008 12 H 3.655623 3.898283 4.730314 3.687604 4.374838 13 H 5.006415 4.823202 5.531239 4.275914 5.846236 14 C 3.801200 3.390748 3.821095 3.114074 4.490228 15 H 4.621413 3.958183 4.189223 3.556322 5.309739 16 H 3.109906 2.762338 3.063041 2.825721 3.630105 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081629 1.807587 0.000000 14 C 1.327372 2.123940 2.126097 0.000000 15 H 2.126103 3.100530 2.524067 1.081633 0.000000 16 H 2.123936 2.514154 3.100521 1.083462 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182002 1.9907549 1.4981199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323557123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000401 0.000000 -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) = 0.714182011050E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106034 0.000008746 -0.000027382 2 1 -0.000008310 0.000000583 -0.000002091 3 1 -0.000008533 -0.000000755 -0.000009083 4 6 -0.000154426 -0.000007060 0.000034915 5 1 -0.000013574 0.000001082 0.000010716 6 6 -0.000158182 0.000009557 0.000040461 7 6 -0.000104136 -0.000010896 -0.000030313 8 1 -0.000008513 -0.000000747 -0.000001521 9 1 -0.000008863 0.000001397 -0.000012344 10 1 -0.000013420 -0.000001979 0.000014195 11 6 0.000250937 -0.000197567 -0.000004231 12 1 0.000255335 0.000131052 0.000179025 13 1 -0.000214448 0.000134300 -0.000182069 14 6 0.000253531 0.000197556 -0.000005442 15 1 -0.000215533 -0.000135809 -0.000182896 16 1 0.000254168 -0.000129461 0.000178061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255335 RMS 0.000121227 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579951407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846508 -1.505060 0.629472 2 1 0 -0.874693 -2.584423 0.598938 3 1 0 -0.212239 -1.117843 1.415159 4 6 0 -1.528064 -0.733469 -0.221068 5 1 0 -2.153218 -1.183772 -0.998471 6 6 0 -1.528380 0.734854 -0.220041 7 6 0 -0.844558 1.505553 0.629489 8 1 0 -0.873220 2.584945 0.600483 9 1 0 -0.207722 1.117506 1.412696 10 1 0 -2.155985 1.185971 -0.994993 11 6 0 2.265415 -0.664576 -0.422814 12 1 0 1.468260 -1.257928 -0.853082 13 1 0 3.056215 -1.262948 0.007590 14 6 0 2.265885 0.662796 -0.423574 15 1 0 3.057109 1.261101 0.006144 16 1 0 1.469168 1.256223 -0.854549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081452 1.804417 0.000000 4 C 1.335400 2.127284 2.134568 0.000000 5 H 2.112088 2.479549 3.097960 1.094507 0.000000 6 C 2.490751 3.480752 2.799749 1.468324 2.162753 7 C 3.010614 4.090201 2.810571 2.490752 3.405189 8 H 4.090195 5.169369 3.848536 3.480752 4.289321 9 H 2.810577 3.848550 2.235355 2.799750 3.859347 10 H 3.405183 4.289312 3.859345 2.162751 2.369747 11 C 3.390838 3.819695 3.118071 3.799464 4.486119 12 H 2.759926 3.058984 2.826414 3.106840 3.625154 13 H 3.959369 4.189037 3.561615 4.620416 5.306281 14 C 3.936432 4.631760 3.562684 4.047791 4.823774 15 H 4.824770 5.531594 4.281744 5.005372 5.842445 16 H 3.897353 4.728305 3.689837 3.652885 4.369893 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127282 1.080162 0.000000 9 H 2.134570 1.081458 1.804426 0.000000 10 H 1.094507 2.112088 2.479548 3.097964 0.000000 11 C 4.048753 3.935572 4.632229 3.558275 4.827079 12 H 3.654008 3.896661 4.728958 3.685831 4.373549 13 H 5.006150 4.823627 5.531569 4.277168 5.845460 14 C 3.800403 3.390286 3.820645 3.114062 4.489228 15 H 4.621126 3.958702 4.189664 3.557826 5.308886 16 H 3.108009 2.760048 3.060948 2.823403 3.628553 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327373 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123646 2.514151 3.099713 1.082891 1.806204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183298 1.9914532 1.4984951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423285840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.714173711962E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000104977 -0.000000002 -0.000016687 2 1 -0.000008654 -0.000000020 -0.000001594 3 1 -0.000005298 -0.000000123 -0.000004234 4 6 -0.000160371 -0.000000057 0.000028096 5 1 -0.000017289 0.000000009 0.000005458 6 6 -0.000165143 0.000000190 0.000032291 7 6 -0.000102240 -0.000000174 -0.000018508 8 1 -0.000009019 0.000000005 -0.000001221 9 1 -0.000003892 0.000000088 -0.000005387 10 1 -0.000018843 0.000000019 0.000006795 11 6 0.000254250 -0.000001028 -0.000009478 12 1 0.000002324 0.000000888 0.000038298 13 1 0.000040453 0.000000792 -0.000040094 14 6 0.000255508 0.000001080 -0.000011328 15 1 0.000040654 -0.000000874 -0.000040391 16 1 0.000002535 -0.000000795 0.000037984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255508 RMS 0.000067314 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 = 0.0004674000 Magnitude of analytic gradient = 0.0004663669 Magnitude of difference = 0.0000055983 Angle between gradients (degrees)= 0.6752 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860236777 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23254 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854209 -1.505058 0.628503 2 1 0 -0.882191 -2.584437 0.597758 3 1 0 -0.217199 -1.117927 1.412022 4 6 0 -1.539451 -0.733470 -0.219071 5 1 0 -2.167564 -1.183771 -0.994113 6 6 0 -1.540205 0.734864 -0.217662 7 6 0 -0.852004 1.505531 0.628355 8 1 0 -0.881111 2.584937 0.599707 9 1 0 -0.211132 1.117546 1.408315 10 1 0 -2.172039 1.186001 -0.989193 11 6 0 2.283713 -0.664567 -0.423712 12 1 0 1.471116 -1.257839 -0.825734 13 1 0 3.089957 -1.262980 -0.021568 14 6 0 2.284302 0.662798 -0.424645 15 1 0 3.091077 1.261071 -0.023341 16 1 0 1.472258 1.256220 -0.827545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081460 1.804409 0.000000 4 C 1.335398 2.127270 2.134625 0.000000 5 H 2.112111 2.479537 3.098023 1.094525 0.000000 6 C 2.490751 3.480754 2.799830 1.468335 2.162779 7 C 3.010591 4.090194 2.810630 2.490752 3.405209 8 H 4.090185 5.169374 3.848615 3.480752 4.289333 9 H 2.810642 3.848636 2.235484 2.799835 3.859448 10 H 3.405205 4.289327 3.859445 2.162782 2.369781 11 C 3.414694 3.840866 3.135285 3.829257 4.517609 12 H 2.753736 3.053563 2.806695 3.115529 3.643327 13 H 4.004702 4.231758 3.607423 4.663776 5.347303 14 C 3.957142 4.649357 3.577964 4.075894 4.853166 15 H 4.862268 5.564220 4.320252 5.045621 5.879877 16 H 3.893223 4.724993 3.675118 3.660533 4.385157 6 7 8 9 10 6 C 0.000000 7 C 1.335400 0.000000 8 H 2.127267 1.080178 0.000000 9 H 2.134638 1.081474 1.804427 0.000000 10 H 1.094532 2.112121 2.479540 3.098046 0.000000 11 C 4.077157 3.955867 4.650029 3.571624 4.857786 12 H 3.661786 3.891976 4.725652 3.669249 4.389949 13 H 5.046606 4.860670 5.564335 4.313775 5.884081 14 C 3.830781 3.414003 3.842363 3.129493 4.522325 15 H 4.665128 4.004042 4.233094 3.602058 5.351531 16 H 3.117484 2.753905 3.056286 2.802161 3.648556 11 12 13 14 15 11 C 0.000000 12 H 1.083470 0.000000 13 H 1.081595 1.807583 0.000000 14 C 1.327365 2.123909 2.126070 0.000000 15 H 2.126080 3.100486 2.524052 1.081601 0.000000 16 H 2.123902 2.514060 3.100470 1.083463 1.807579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258961 1.9636116 1.4817034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9580151138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000393 0.000000 -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) = 0.713772162889E-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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 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 -0.000100155 0.000005148 -0.000015697 2 1 -0.000007798 0.000000393 -0.000001525 3 1 -0.000007975 -0.000000327 -0.000005061 4 6 -0.000133386 -0.000003888 0.000025796 5 1 -0.000011766 0.000000500 0.000006663 6 6 -0.000138794 0.000006997 0.000033478 7 6 -0.000097328 -0.000008036 -0.000019664 8 1 -0.000008098 -0.000000595 -0.000000746 9 1 -0.000008167 0.000001100 -0.000009324 10 1 -0.000011785 -0.000001627 0.000011263 11 6 0.000224795 -0.000182968 -0.000007982 12 1 0.000244073 0.000122115 0.000155261 13 1 -0.000206422 0.000123724 -0.000157525 14 6 0.000228952 0.000183153 -0.000009786 15 1 -0.000208256 -0.000126199 -0.000158882 16 1 0.000242111 -0.000119489 0.000153732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244073 RMS 0.000111101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575250477 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854129 -1.505063 0.628538 2 1 0 -0.882098 -2.584442 0.597771 3 1 0 -0.217378 -1.117938 1.412265 4 6 0 -1.539120 -0.733470 -0.219226 5 1 0 -2.167000 -1.183770 -0.994449 6 6 0 -1.539858 0.734864 -0.217827 7 6 0 -0.851934 1.505536 0.628397 8 1 0 -0.881005 2.584943 0.599710 9 1 0 -0.211370 1.117557 1.408598 10 1 0 -2.171413 1.186000 -0.989571 11 6 0 2.283322 -0.664566 -0.423599 12 1 0 1.470208 -1.257832 -0.823135 13 1 0 3.090103 -1.262978 -0.023984 14 6 0 2.283910 0.662799 -0.424532 15 1 0 3.091220 1.261057 -0.025758 16 1 0 1.471348 1.256227 -0.824947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081455 1.804408 0.000000 4 C 1.335392 2.127265 2.134614 0.000000 5 H 2.112096 2.479520 3.098005 1.094520 0.000000 6 C 2.490749 3.480753 2.799826 1.468335 2.162777 7 C 3.010601 4.090204 2.810645 2.490751 3.405201 8 H 4.090196 5.169385 3.848632 3.480752 4.289327 9 H 2.810653 3.848651 2.235505 2.799827 3.859434 10 H 3.405193 4.289315 3.859430 2.162775 2.369779 11 C 3.414239 3.840443 3.135194 3.828521 4.516725 12 H 2.751549 3.051592 2.804378 3.113794 3.641993 13 H 4.005166 4.232166 3.608778 4.663496 5.346513 14 C 3.956750 4.649009 3.577889 4.075202 4.852341 15 H 4.862644 5.564522 4.321383 5.045356 5.879151 16 H 3.891682 4.723725 3.673360 3.659058 4.384050 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127262 1.080179 0.000000 9 H 2.134617 1.081464 1.804420 0.000000 10 H 1.094521 2.112096 2.479518 3.098010 0.000000 11 C 4.076451 3.955486 4.649670 3.571609 4.856911 12 H 3.660291 3.890436 4.724363 3.667534 4.388783 13 H 5.046333 4.861062 5.564637 4.314969 5.883315 14 C 3.830028 3.413558 3.841926 3.129471 4.521384 15 H 4.664832 4.004516 4.233492 3.603480 5.350690 16 H 3.115730 2.751727 3.054292 2.799909 3.647155 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327366 2.123633 2.125795 0.000000 15 H 2.125794 3.099724 2.524036 1.081057 0.000000 16 H 2.123636 2.514060 3.099726 1.082934 1.806298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260168 1.9642601 1.4820534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9673221760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.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) = 0.713764922590E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100994 -0.000000076 -0.000007896 2 1 -0.000008136 -0.000000023 -0.000001017 3 1 -0.000006529 -0.000000121 -0.000002238 4 6 -0.000137124 -0.000000048 0.000021651 5 1 -0.000013744 0.000000011 0.000003633 6 6 -0.000143820 0.000000148 0.000027588 7 6 -0.000097067 -0.000000292 -0.000010410 8 1 -0.000008640 -0.000000008 -0.000000485 9 1 -0.000004544 0.000000058 -0.000003859 10 1 -0.000015930 0.000000024 0.000005521 11 6 0.000228608 -0.000000889 -0.000012244 12 1 0.000004237 0.000000862 0.000033344 13 1 0.000034123 0.000000748 -0.000035443 14 6 0.000230562 0.000001166 -0.000015104 15 1 0.000034436 -0.000000845 -0.000035903 16 1 0.000004561 -0.000000714 0.000032861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230562 RMS 0.000060234 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 = 0.0004181061 Magnitude of analytic gradient = 0.0004173138 Magnitude of difference = 0.0000051474 Angle between gradients (degrees)= 0.6976 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867511195 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49369 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336484 -1.405313 0.509355 2 1 0 -0.235384 -2.477439 0.401503 3 1 0 -0.051540 -1.044291 1.493510 4 6 0 -1.235567 -0.699123 -0.283220 5 1 0 -1.825487 -1.224557 -1.033497 6 6 0 -1.234961 0.700285 -0.283009 7 6 0 -0.335040 1.405371 0.509615 8 1 0 -0.233011 2.477455 0.402252 9 1 0 -0.050268 1.043672 1.493583 10 1 0 -1.824545 1.226464 -1.033020 11 6 0 1.466706 -0.698749 -0.243042 12 1 0 1.329236 -1.241311 -1.171145 13 1 0 2.020397 -1.244742 0.511184 14 6 0 1.467040 0.697635 -0.243501 15 1 0 2.021345 1.243927 0.510064 16 1 0 1.329535 1.239565 -1.171977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082269 0.000000 3 H 1.086320 1.811129 0.000000 4 C 1.391126 2.152120 2.162830 0.000000 5 H 2.151789 2.481404 3.092758 1.089496 0.000000 6 C 2.422529 3.400829 2.756819 1.399408 2.148713 7 C 2.810684 3.885592 2.655045 2.422485 3.393987 8 H 3.885623 4.954895 3.691405 3.400830 4.278113 9 H 2.654835 3.691222 2.087963 2.756682 3.831762 10 H 3.394039 4.278105 3.831870 2.148716 2.451021 11 C 2.077697 2.544855 2.332398 2.702571 3.426343 12 H 2.371835 2.539542 3.007615 2.767778 3.157770 13 H 2.362345 2.572959 2.301753 3.395597 4.144547 14 C 2.870868 3.659969 2.890951 3.042466 3.893540 15 H 3.546523 4.353524 3.240363 3.874561 4.824325 16 H 3.549349 4.329080 3.772027 3.335888 4.005651 6 7 8 9 10 6 C 0.000000 7 C 1.391135 0.000000 8 H 2.152167 1.082267 0.000000 9 H 2.162797 1.086330 1.811114 0.000000 10 H 1.089491 2.151826 2.481525 3.092764 0.000000 11 C 3.042679 2.870557 3.659742 2.890173 3.893949 12 H 3.336719 3.549605 4.329598 3.771598 4.006910 13 H 3.874433 3.545586 4.352524 3.238764 4.824417 14 C 2.702291 2.077394 2.544588 2.332257 3.426008 15 H 3.395297 2.361909 2.572030 2.301954 4.143945 16 H 2.767260 2.371930 2.540102 3.007896 3.157166 11 12 13 14 15 11 C 0.000000 12 H 1.083812 0.000000 13 H 1.083300 1.818776 0.000000 14 C 1.396385 2.153840 2.156057 0.000000 15 H 2.156103 3.079267 2.488669 1.083304 0.000000 16 H 2.153787 2.480877 3.079302 1.083819 1.818758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150390 3.9046241 2.4737397 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1647376168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.002130 -0.000001 0.000321 Rot= 0.999953 0.000012 0.009670 0.000004 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549034232 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015826311 0.003668584 -0.003221458 2 1 0.000260843 0.000207550 -0.000174460 3 1 -0.001148218 -0.000424989 0.000474908 4 6 -0.002130402 0.005692588 -0.002606234 5 1 -0.000443401 -0.000182267 0.000570147 6 6 -0.002134229 -0.005696885 -0.002613255 7 6 0.015822323 -0.003681586 -0.003220565 8 1 0.000255536 -0.000205669 -0.000179372 9 1 -0.001150053 0.000430232 0.000480854 10 1 -0.000440562 0.000184584 0.000569848 11 6 -0.014019648 -0.008152886 0.005660757 12 1 0.000858703 0.000320906 -0.000218394 13 1 0.000794892 0.000322903 -0.000484428 14 6 -0.014013486 0.008163436 0.005663800 15 1 0.000800416 -0.000329463 -0.000482078 16 1 0.000860975 -0.000317038 -0.000220071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015826311 RMS 0.005072190 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 = 0.000020790 at pt 44 Maximum DWI gradient std dev = 0.027917714 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319196 -1.401303 0.505557 2 1 0 -0.232449 -2.475182 0.399332 3 1 0 -0.066290 -1.049355 1.502080 4 6 0 -1.237843 -0.692959 -0.286017 5 1 0 -1.831892 -1.227349 -1.026141 6 6 0 -1.237238 0.694116 -0.285810 7 6 0 -0.317759 1.401349 0.505816 8 1 0 -0.230124 2.475205 0.400035 9 1 0 -0.065038 1.048802 1.502190 10 1 0 -1.830916 1.229270 -1.025674 11 6 0 1.451269 -0.707406 -0.236778 12 1 0 1.340642 -1.238010 -1.175584 13 1 0 2.032235 -1.241428 0.505788 14 6 0 1.451613 0.706305 -0.237229 15 1 0 2.033235 1.240544 0.504683 16 1 0 1.340961 1.236288 -1.176398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082601 0.000000 3 H 1.086687 1.810151 0.000000 4 C 1.404369 2.157972 2.167221 0.000000 5 H 2.159770 2.479371 3.088841 1.089152 0.000000 6 C 2.420712 3.394624 2.758145 1.387075 2.143299 7 C 2.802653 3.878932 2.657392 2.420677 3.398462 8 H 3.878967 4.950388 3.696468 3.394617 4.278848 9 H 2.657234 3.696321 2.098158 2.758058 3.833418 10 H 3.398511 4.278867 3.833481 2.143313 2.456619 11 C 2.041348 2.522811 2.333140 2.689601 3.416516 12 H 2.368114 2.546679 3.030666 2.781545 3.176069 13 H 2.356860 2.581139 2.330943 3.408986 4.156740 14 C 2.851230 3.655562 2.900271 3.032077 3.891376 15 H 3.537413 4.353279 3.262889 3.881184 4.834576 16 H 3.541467 4.328228 3.791935 3.341407 4.019836 6 7 8 9 10 6 C 0.000000 7 C 1.404383 0.000000 8 H 2.157994 1.082606 0.000000 9 H 2.167210 1.086701 1.810145 0.000000 10 H 1.089147 2.159795 2.479422 3.088849 0.000000 11 C 3.032283 2.850922 3.655356 2.899563 3.891761 12 H 3.342196 3.541697 4.328723 3.791559 4.021035 13 H 3.881033 3.536488 4.352334 3.261369 4.834631 14 C 2.689318 2.041049 2.522569 2.333049 3.416158 15 H 3.408733 2.356488 2.580336 2.331209 4.156174 16 H 2.781045 2.368215 2.547227 3.030977 3.175463 11 12 13 14 15 11 C 0.000000 12 H 1.084037 0.000000 13 H 1.083562 1.818056 0.000000 14 C 1.413711 2.161755 2.163991 0.000000 15 H 2.164014 3.073469 2.481972 1.083572 0.000000 16 H 2.161713 2.474298 3.073547 1.084051 1.818048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260407 3.9383930 2.4887852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2411952039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000205 0.000001 0.000166 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107290758110 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=3.64D-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=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 0.032922608 0.007845071 -0.007425974 2 1 0.000493234 0.000407010 -0.000361119 3 1 -0.002352777 -0.000869809 0.001118070 4 6 -0.004031994 0.010451582 -0.005164767 5 1 -0.001044292 -0.000453022 0.001255375 6 6 -0.004037682 -0.010452092 -0.005169315 7 6 0.032913785 -0.007868526 -0.007435921 8 1 0.000490089 -0.000407037 -0.000363414 9 1 -0.002352582 0.000874840 0.001119175 10 1 -0.001041504 0.000453493 0.001254263 11 6 -0.029508766 -0.016255121 0.012079714 12 1 0.001762528 0.000636717 -0.000542776 13 1 0.001757508 0.000644086 -0.000959135 14 6 -0.029492244 0.016278300 0.012095445 15 1 0.001761713 -0.000650144 -0.000959778 16 1 0.001760376 -0.000635349 -0.000539845 ------------------------------------------------------------------- Cartesian Forces: Max 0.032922608 RMS 0.010513801 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 = 0.000013485 at pt 17 Maximum DWI gradient std dev = 0.010496164 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301817 -1.397215 0.501530 2 1 0 -0.229405 -2.472839 0.397095 3 1 0 -0.080785 -1.054669 1.509608 4 6 0 -1.239942 -0.687603 -0.288742 5 1 0 -1.838837 -1.230413 -1.018110 6 6 0 -1.239341 0.688761 -0.288537 7 6 0 -0.300384 1.397249 0.501783 8 1 0 -0.227097 2.472862 0.397786 9 1 0 -0.079529 1.054141 1.509723 10 1 0 -1.837846 1.232337 -1.017648 11 6 0 1.435663 -0.715920 -0.230350 12 1 0 1.351528 -1.234162 -1.179394 13 1 0 2.043616 -1.237562 0.500142 14 6 0 1.436016 0.714831 -0.230793 15 1 0 2.044641 1.236644 0.499032 16 1 0 1.351829 1.232447 -1.180190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083105 0.000000 3 H 1.087389 1.808585 0.000000 4 C 1.417095 2.163012 2.170816 0.000000 5 H 2.167847 2.477235 3.083989 1.088713 0.000000 6 C 2.419598 3.389067 2.759551 1.376365 2.138902 7 C 2.794465 3.872154 2.660044 2.419568 3.403163 8 H 3.872189 4.945702 3.701490 3.389058 4.279803 9 H 2.659890 3.701350 2.108810 2.759476 3.834618 10 H 3.403209 4.279825 3.834668 2.138916 2.462750 11 C 2.004656 2.500580 2.332770 2.676391 3.406995 12 H 2.363396 2.553231 3.051961 2.794226 3.194441 13 H 2.350860 2.589044 2.359142 3.421482 4.168762 14 C 2.831448 3.650905 2.908747 3.021743 3.889538 15 H 3.527476 4.352234 3.284633 3.887390 4.844532 16 H 3.532400 4.326346 3.810288 3.346423 4.033894 6 7 8 9 10 6 C 0.000000 7 C 1.417110 0.000000 8 H 2.163029 1.083111 0.000000 9 H 2.170808 1.087402 1.808577 0.000000 10 H 1.088708 2.167869 2.477270 3.083997 0.000000 11 C 3.021946 2.831142 3.650707 2.908054 3.889910 12 H 3.347216 3.532632 4.326844 3.809935 4.035081 13 H 3.887227 3.526552 4.351305 3.283123 4.844566 14 C 2.676107 2.004357 2.500346 2.332682 3.406629 15 H 3.421254 2.350520 2.588296 2.359428 4.168218 16 H 2.793707 2.363473 2.553751 3.052247 3.193813 11 12 13 14 15 11 C 0.000000 12 H 1.084591 0.000000 13 H 1.084129 1.816545 0.000000 14 C 1.430752 2.169229 2.171470 0.000000 15 H 2.171489 3.066334 2.474207 1.084140 0.000000 16 H 2.169184 2.466609 3.066436 1.084605 1.816534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372849 3.9732450 2.5036793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3276339457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100368520478 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.046286860 0.011405653 -0.011344856 2 1 0.000734707 0.000572503 -0.000533302 3 1 -0.003172110 -0.001233831 0.001419087 4 6 -0.004972895 0.012409572 -0.006879585 5 1 -0.001588348 -0.000714916 0.001898531 6 6 -0.004980573 -0.012408375 -0.006884739 7 6 0.046272978 -0.011438099 -0.011361514 8 1 0.000731489 -0.000572480 -0.000535075 9 1 -0.003170451 0.001238706 0.001419996 10 1 -0.001585212 0.000715325 0.001897171 11 6 -0.041976985 -0.021927434 0.017443035 12 1 0.002319441 0.000964540 -0.000666760 13 1 0.002367743 0.000975329 -0.001336265 14 6 -0.041954002 0.021958668 0.017464912 15 1 0.002372723 -0.000982218 -0.001337585 16 1 0.002314634 -0.000962943 -0.000663049 ------------------------------------------------------------------- Cartesian Forces: Max 0.046286860 RMS 0.014735200 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 = 0.000021081 at pt 28 Maximum DWI gradient std dev = 0.006499719 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284343 -1.392850 0.497051 2 1 0 -0.225877 -2.470276 0.394587 3 1 0 -0.094544 -1.060085 1.515873 4 6 0 -1.241685 -0.683256 -0.291266 5 1 0 -1.846232 -1.233810 -1.009324 6 6 0 -1.241087 0.684414 -0.291063 7 6 0 -0.282916 1.392871 0.497298 8 1 0 -0.223582 2.470299 0.395272 9 1 0 -0.093279 1.059577 1.515991 10 1 0 -1.845227 1.235735 -1.008868 11 6 0 1.419703 -0.723984 -0.223672 12 1 0 1.361459 -1.229786 -1.182349 13 1 0 2.054040 -1.233159 0.494419 14 6 0 1.420065 0.722906 -0.224107 15 1 0 2.055087 1.232212 0.493303 16 1 0 1.361737 1.228079 -1.183129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083865 0.000000 3 H 1.088464 1.806424 0.000000 4 C 1.428801 2.166957 2.173404 0.000000 5 H 2.175765 2.474947 3.078182 1.088206 0.000000 6 C 2.418989 3.384204 2.760952 1.367670 2.135809 7 C 2.785722 3.864934 2.662700 2.418962 3.407832 8 H 3.864967 4.940576 3.706212 3.384195 4.280923 9 H 2.662544 3.706075 2.119662 2.760884 3.835320 10 H 3.407875 4.280946 3.835361 2.135823 2.469545 11 C 1.967383 2.477844 2.330648 2.662558 3.397572 12 H 2.357041 2.558355 3.070691 2.805189 3.212357 13 H 2.343831 2.595852 2.385317 3.432419 4.180115 14 C 2.810961 3.645315 2.915583 3.011099 3.887672 15 H 3.516234 4.349823 3.304722 3.892721 4.853807 16 H 3.521626 4.322908 3.826363 3.350585 4.047489 6 7 8 9 10 6 C 0.000000 7 C 1.428816 0.000000 8 H 2.166970 1.083873 0.000000 9 H 2.173397 1.088477 1.806413 0.000000 10 H 1.088202 2.175785 2.474972 3.078192 0.000000 11 C 3.011300 2.810656 3.645123 2.914898 3.888032 12 H 3.351388 3.521863 4.323411 3.826028 4.048670 13 H 3.892548 3.515311 4.348908 3.303215 4.853823 14 C 2.662272 1.967085 2.477618 2.330558 3.397200 15 H 3.432212 2.343521 2.595150 2.385617 4.179591 16 H 2.804647 2.357090 2.558847 3.070946 3.211704 11 12 13 14 15 11 C 0.000000 12 H 1.085491 0.000000 13 H 1.085034 1.814175 0.000000 14 C 1.446891 2.175930 2.178164 0.000000 15 H 2.178181 3.057837 2.465372 1.085046 0.000000 16 H 2.175883 2.457865 3.057963 1.085506 1.814160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499550 4.0105196 2.5190385 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4353110748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000110 0.000000 0.000166 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) = 0.915929528159E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.07D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054823043 0.014221651 -0.014760739 2 1 0.001005899 0.000720661 -0.000702203 3 1 -0.003503853 -0.001456201 0.001367944 4 6 -0.004798267 0.011843098 -0.007523534 5 1 -0.001978444 -0.000926969 0.002428928 6 6 -0.004805721 -0.011841525 -0.007528965 7 6 0.054803439 -0.014258672 -0.014780976 8 1 0.001002485 -0.000720722 -0.000703713 9 1 -0.003501257 0.001460892 0.001368522 10 1 -0.001975102 0.000927392 0.002427445 11 6 -0.050528691 -0.024452642 0.021327116 12 1 0.002454102 0.001253239 -0.000578826 13 1 0.002524914 0.001267577 -0.001558914 14 6 -0.050500206 0.024488512 0.021353126 15 1 0.002529993 -0.001275154 -0.001560602 16 1 0.002447665 -0.001251136 -0.000574610 ------------------------------------------------------------------- Cartesian Forces: Max 0.054823043 RMS 0.017438719 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 = 0.000018820 at pt 45 Maximum DWI gradient std dev = 0.004529107 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266828 -1.388200 0.492098 2 1 0 -0.221717 -2.467474 0.391743 3 1 0 -0.107260 -1.065489 1.520757 4 6 0 -1.243042 -0.679836 -0.293568 5 1 0 -1.853945 -1.237506 -0.999793 6 6 0 -1.242446 0.680995 -0.293366 7 6 0 -0.265408 1.388210 0.492339 8 1 0 -0.219435 2.467497 0.392423 9 1 0 -0.105985 1.064997 1.520877 10 1 0 -1.852928 1.239433 -0.999343 11 6 0 1.403410 -0.731521 -0.216747 12 1 0 1.370159 -1.224934 -1.184354 13 1 0 2.063195 -1.228271 0.488768 14 6 0 1.403782 0.730455 -0.217173 15 1 0 2.064260 1.227297 0.487647 16 1 0 1.370411 1.223234 -1.185117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084868 0.000000 3 H 1.089836 1.803700 0.000000 4 C 1.439459 2.169886 2.174971 0.000000 5 H 2.183435 2.472522 3.071428 1.087637 0.000000 6 C 2.418750 3.379958 2.762226 1.360831 2.133921 7 C 2.776410 3.857243 2.665200 2.418725 3.412373 8 H 3.857276 4.934971 3.710486 3.379949 4.282165 9 H 2.665039 3.710349 2.130487 2.762164 3.835449 10 H 3.412413 4.282187 3.835482 2.133934 2.476939 11 C 1.929607 2.454553 2.326495 2.648071 3.388148 12 H 2.348803 2.561651 3.086392 2.814152 3.229407 13 H 2.335507 2.601126 2.408812 3.441516 4.190452 14 C 2.789749 3.638650 2.920456 3.000071 3.885633 15 H 3.503543 4.345828 3.322602 3.896883 4.862105 16 H 3.509016 4.317718 3.839730 3.353606 4.060303 6 7 8 9 10 6 C 0.000000 7 C 1.439475 0.000000 8 H 2.169896 1.084877 0.000000 9 H 2.174967 1.089850 1.803686 0.000000 10 H 1.087633 2.183453 2.472540 3.071440 0.000000 11 C 3.000271 2.789447 3.638465 2.919775 3.885982 12 H 3.354419 3.509259 4.318226 3.839409 4.061480 13 H 3.896702 3.502624 4.344926 3.321095 4.862104 14 C 2.647786 1.929311 2.454334 2.326399 3.387773 15 H 3.441327 2.335223 2.600467 2.409122 4.189946 16 H 2.813586 2.348825 2.562115 3.086615 3.228729 11 12 13 14 15 11 C 0.000000 12 H 1.086658 0.000000 13 H 1.086199 1.810980 0.000000 14 C 1.461976 2.181768 2.183984 0.000000 15 H 2.184001 3.048081 2.455569 1.086212 0.000000 16 H 2.181719 2.448168 3.048233 1.086674 1.810962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644144 4.0505259 2.5350202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5679470402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817149493325E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059534683 0.016313439 -0.017601708 2 1 0.001286237 0.000844886 -0.000864264 3 1 -0.003464802 -0.001555192 0.001104188 4 6 -0.003912178 0.010026260 -0.007427331 5 1 -0.002222423 -0.001084796 0.002845745 6 6 -0.003918303 -0.010025192 -0.007432816 7 6 0.059508974 -0.016351530 -0.017623326 8 1 0.001282651 -0.000845046 -0.000865625 9 1 -0.003461676 0.001559557 0.001104555 10 1 -0.002219021 0.001085204 0.002844183 11 6 -0.055857226 -0.024699954 0.023947850 12 1 0.002280397 0.001478754 -0.000367332 13 1 0.002354379 0.001494965 -0.001637917 14 6 -0.055824008 0.024737540 0.023976352 15 1 0.002359149 -0.001502858 -0.001639637 16 1 0.002273167 -0.001476037 -0.000362916 ------------------------------------------------------------------- Cartesian Forces: Max 0.059534683 RMS 0.018979335 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 = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003303113 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249324 -1.383292 0.486680 2 1 0 -0.216841 -2.464439 0.388515 3 1 0 -0.118719 -1.070791 1.524236 4 6 0 -1.244008 -0.677207 -0.295646 5 1 0 -1.861871 -1.241460 -0.989520 6 6 0 -1.243414 0.678366 -0.295447 7 6 0 -0.247912 1.383292 0.486914 8 1 0 -0.214572 2.464462 0.389191 9 1 0 -0.117432 1.070314 1.524358 10 1 0 -1.860842 1.243388 -0.989075 11 6 0 1.386834 -0.738500 -0.209590 12 1 0 1.377439 -1.219668 -1.185394 13 1 0 2.070882 -1.222971 0.483336 14 6 0 1.387215 0.737444 -0.210008 15 1 0 2.071964 1.221970 0.482209 16 1 0 1.377667 1.217978 -1.186142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086080 0.000000 3 H 1.091439 1.800485 0.000000 4 C 1.449133 2.171946 2.175582 0.000000 5 H 2.190797 2.469977 3.063769 1.087013 0.000000 6 C 2.418754 3.376223 2.763284 1.355573 2.133064 7 C 2.766584 3.849114 2.667443 2.418732 3.416730 8 H 3.849146 4.928902 3.714234 3.376214 4.283491 9 H 2.667275 3.714095 2.141106 2.763226 3.834964 10 H 3.416767 4.283513 3.834991 2.133076 2.484848 11 C 1.891444 2.430714 2.320185 2.632962 3.378660 12 H 2.338581 2.562885 3.098831 2.820975 3.245301 13 H 2.325740 2.604594 2.429194 3.448647 4.199547 14 C 2.767880 3.630880 2.923210 2.988630 3.883332 15 H 3.489382 4.340163 3.337913 3.899692 4.869243 16 H 3.494573 4.310708 3.850167 3.355278 4.072113 6 7 8 9 10 6 C 0.000000 7 C 1.449148 0.000000 8 H 2.171953 1.086089 0.000000 9 H 2.175579 1.091453 1.800469 0.000000 10 H 1.087009 2.190813 2.469989 3.063785 0.000000 11 C 2.988826 2.767582 3.630703 2.922533 3.883668 12 H 3.356100 3.494822 4.311221 3.849859 4.073286 13 H 3.899505 3.488470 4.339277 3.336406 4.869228 14 C 2.632679 1.891153 2.430504 2.320084 3.378284 15 H 3.448475 2.325483 2.603974 2.429512 4.199059 16 H 2.820387 2.338579 2.563321 3.099021 3.244599 11 12 13 14 15 11 C 0.000000 12 H 1.088028 0.000000 13 H 1.087557 1.807079 0.000000 14 C 1.475945 2.186724 2.188917 0.000000 15 H 2.188934 3.037245 2.444942 1.087571 0.000000 16 H 2.186675 2.437646 3.037423 1.088045 1.807058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808433 4.0933618 2.5516905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7272673459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712704873688E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061489077 0.017694333 -0.019814420 2 1 0.001550005 0.000936643 -0.001013136 3 1 -0.003189489 -0.001565556 0.000746558 4 6 -0.002708623 0.007925315 -0.006931837 5 1 -0.002350461 -0.001192033 0.003166067 6 6 -0.002713271 -0.007925176 -0.006937347 7 6 0.061457194 -0.017731019 -0.019835672 8 1 0.001546295 -0.000936881 -0.001014404 9 1 -0.003186177 0.001569509 0.000746840 10 1 -0.002347113 0.001192387 0.003164447 11 6 -0.058707089 -0.023592534 0.025559036 12 1 0.001923633 0.001637742 -0.000110094 13 1 0.001992558 0.001651965 -0.001603645 14 6 -0.058669627 0.023629630 0.025588490 15 1 0.001996822 -0.001659872 -0.001605167 16 1 0.001916266 -0.001634453 -0.000105715 ------------------------------------------------------------------- Cartesian Forces: Max 0.061489077 RMS 0.019695490 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475255 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231879 -1.378175 0.480821 2 1 0 -0.211221 -2.461204 0.384871 3 1 0 -0.128801 -1.075941 1.526367 4 6 0 -1.244598 -0.675213 -0.297515 5 1 0 -1.869936 -1.245632 -0.978492 6 6 0 -1.244005 0.676372 -0.297317 7 6 0 -0.230478 1.378164 0.481050 8 1 0 -0.208964 2.461225 0.385542 9 1 0 -0.127504 1.075476 1.526489 10 1 0 -1.868896 1.247561 -0.978052 11 6 0 1.370031 -0.744923 -0.202224 12 1 0 1.383215 -1.214051 -1.185519 13 1 0 2.077019 -1.217337 0.478245 14 6 0 1.370424 0.743878 -0.202635 15 1 0 2.078115 1.216309 0.477114 16 1 0 1.383417 1.212373 -1.186252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087467 0.000000 3 H 1.093223 1.796875 0.000000 4 C 1.457931 2.173311 2.175346 0.000000 5 H 2.197816 2.467328 3.055268 1.086349 0.000000 6 C 2.418896 3.372892 2.764073 1.351585 2.133046 7 C 2.756339 3.840620 2.669392 2.418876 3.420876 8 H 3.840650 4.922429 3.717452 3.372884 4.284880 9 H 2.669216 3.717311 2.151417 2.764019 3.833867 10 H 3.420910 4.284901 3.833889 2.133058 2.493192 11 C 1.853018 2.406379 2.311731 2.617294 3.369078 12 H 2.326404 2.561979 3.107988 2.825650 3.259884 13 H 2.314495 2.606140 2.446262 3.453816 4.207296 14 C 2.745468 3.622059 2.923843 2.976770 3.880726 15 H 3.473821 4.332859 3.350496 3.901068 4.875146 16 H 3.478399 4.301914 3.857653 3.355488 4.082801 6 7 8 9 10 6 C 0.000000 7 C 1.457945 0.000000 8 H 2.173317 1.087477 0.000000 9 H 2.175345 1.093236 1.796857 0.000000 10 H 1.086346 2.197829 2.467335 3.055288 0.000000 11 C 2.976963 2.745176 3.621889 2.923168 3.881050 12 H 3.356320 3.478654 4.302432 3.857355 4.083969 13 H 3.900876 3.472920 4.331989 3.348989 4.875117 14 C 2.617014 1.852736 2.406180 2.311625 3.368704 15 H 3.453658 2.314263 2.605558 2.446585 4.206826 16 H 2.825040 2.326379 2.562391 3.108148 3.259161 11 12 13 14 15 11 C 0.000000 12 H 1.089552 0.000000 13 H 1.089057 1.802634 0.000000 14 C 1.488801 2.190824 2.192997 0.000000 15 H 2.193015 3.025539 2.433646 1.089071 0.000000 16 H 2.190776 2.426425 3.025744 1.089569 1.802611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992792 4.1389833 2.5690492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9134416845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606390970782E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-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=1.56D-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 0.061377037 0.018380727 -0.021366366 2 1 0.001776197 0.000990792 -0.001144254 3 1 -0.002780930 -0.001518282 0.000371563 4 6 -0.001433056 0.006011053 -0.006249857 5 1 -0.002389837 -0.001253965 0.003404851 6 6 -0.001436556 -0.006011967 -0.006255432 7 6 0.061339123 -0.018414221 -0.021385815 8 1 0.001772417 -0.000991064 -0.001145453 9 1 -0.002777707 0.001521796 0.000371868 10 1 -0.002386632 0.001254224 0.003403177 11 6 -0.059569380 -0.021723571 0.026325878 12 1 0.001479589 0.001735331 0.000142214 13 1 0.001540733 0.001741864 -0.001486210 14 6 -0.059528009 0.021758461 0.026354844 15 1 0.001544429 -0.001749571 -0.001487395 16 1 0.001472580 -0.001731607 0.000146387 ------------------------------------------------------------------- Cartesian Forces: Max 0.061377037 RMS 0.019787797 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= -0.0038843492 Current lowest Hessian eigenvalue = 0.0003148695 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966864 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214536 -1.372904 0.474556 2 1 0 -0.204861 -2.457812 0.380777 3 1 0 -0.137476 -1.080927 1.527249 4 6 0 -1.244834 -0.673706 -0.299193 5 1 0 -1.878100 -1.249990 -0.966668 6 6 0 -1.244241 0.674864 -0.298997 7 6 0 -0.213146 1.372884 0.474780 8 1 0 -0.202617 2.457833 0.381444 9 1 0 -0.136168 1.080473 1.527372 10 1 0 -1.877049 1.251920 -0.966234 11 6 0 1.353060 -0.750809 -0.194673 12 1 0 1.387483 -1.208130 -1.184816 13 1 0 2.081612 -1.211433 0.473593 14 6 0 1.353465 0.749773 -0.195076 15 1 0 2.082720 1.210380 0.472458 16 1 0 1.387663 1.206465 -1.185535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088997 0.000000 3 H 1.095149 1.792973 0.000000 4 C 1.465974 2.174152 2.174388 0.000000 5 H 2.204468 2.464583 3.045977 1.085658 0.000000 6 C 2.419097 3.369876 2.764580 1.348570 2.133689 7 C 2.745788 3.831858 2.671068 2.419079 3.424808 8 H 3.831886 4.915646 3.720206 3.369869 4.286327 9 H 2.670884 3.720062 2.161400 2.764530 3.832182 10 H 3.424840 4.286347 3.832199 2.133700 2.501911 11 C 1.814449 2.381621 2.301237 2.601138 3.359397 12 H 2.312387 2.558974 3.113997 2.828255 3.273129 13 H 2.301819 2.605770 2.459995 3.457107 4.213687 14 C 2.722644 3.612283 2.922459 2.964505 3.877811 15 H 3.456985 4.324010 3.360348 3.901004 4.879815 16 H 3.460648 4.291432 3.862305 3.354203 4.092344 6 7 8 9 10 6 C 0.000000 7 C 1.465987 0.000000 8 H 2.174157 1.089007 0.000000 9 H 2.174389 1.095162 1.792955 0.000000 10 H 1.085654 2.204479 2.464586 3.046003 0.000000 11 C 2.964692 2.722359 3.612122 2.921786 3.878123 12 H 3.355043 3.460911 4.291954 3.862017 4.093506 13 H 3.900809 3.456097 4.323159 3.358844 4.879776 14 C 2.600863 1.814178 2.381435 2.301129 3.359026 15 H 3.456962 2.301611 2.605223 2.460322 4.213233 16 H 2.827626 2.312343 2.559363 3.114129 3.272385 11 12 13 14 15 11 C 0.000000 12 H 1.091196 0.000000 13 H 1.090661 1.797817 0.000000 14 C 1.500583 2.194112 2.196280 0.000000 15 H 2.196299 3.013155 2.421813 1.090675 0.000000 16 H 2.194066 2.414595 3.013387 1.091213 1.797793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196589 4.1872684 2.5870504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1256500122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501158371875E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-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 0.059571762 0.018384540 -0.022230929 2 1 0.001949282 0.001004203 -0.001254631 3 1 -0.002311559 -0.001437570 0.000024890 4 6 -0.000220278 0.004439518 -0.005493745 5 1 -0.002361092 -0.001275574 0.003570820 6 6 -0.000223110 -0.004441444 -0.005499413 7 6 0.059528178 -0.018413465 -0.022247378 8 1 0.001945484 -0.001004462 -0.001255763 9 1 -0.002308643 0.001440665 0.000025303 10 1 -0.002358110 0.001275709 0.003569092 11 6 -0.058711027 -0.019415692 0.026332251 12 1 0.001016066 0.001778980 0.000359577 13 1 0.001068112 0.001770869 -0.001311074 14 6 -0.058666100 0.019446964 0.026359421 15 1 0.001071267 -0.001778235 -0.001311841 16 1 0.001009770 -0.001775008 0.000363419 ------------------------------------------------------------------- Cartesian Forces: Max 0.059571762 RMS 0.019353469 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660385 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197330 -1.367540 0.467915 2 1 0 -0.197774 -2.454320 0.376187 3 1 0 -0.144776 -1.085782 1.527005 4 6 0 -1.244735 -0.672563 -0.300703 5 1 0 -1.886364 -1.254522 -0.953962 6 6 0 -1.244144 0.673721 -0.300508 7 6 0 -0.195954 1.367512 0.468134 8 1 0 -0.195543 2.454340 0.376850 9 1 0 -0.143459 1.085338 1.527130 10 1 0 -1.885304 1.256452 -0.953534 11 6 0 1.335970 -0.756181 -0.186956 12 1 0 1.390302 -1.201919 -1.183389 13 1 0 2.084721 -1.205304 0.469450 14 6 0 1.336389 0.755153 -0.187351 15 1 0 2.085839 1.204226 0.468313 16 1 0 1.390461 1.200268 -1.184094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 H 1.097188 1.788879 0.000000 4 C 1.473371 2.174619 2.172826 0.000000 5 H 2.210734 2.461738 3.035918 1.084948 0.000000 6 C 2.419305 3.367113 2.764826 1.346284 2.134847 7 C 2.735053 3.822939 2.672542 2.419289 3.428543 8 H 3.822965 4.908661 3.722620 3.367107 4.287843 9 H 2.672349 3.722473 2.171121 2.764778 3.829945 10 H 3.428572 4.287860 3.829957 2.134857 2.510974 11 C 1.775845 2.356518 2.288867 2.584563 3.349639 12 H 2.296695 2.553971 3.117080 2.828917 3.285110 13 H 2.287811 2.603559 2.470499 3.458645 4.218773 14 C 2.699536 3.601660 2.919231 2.951851 3.874613 15 H 3.439018 4.313738 3.367582 3.899544 4.883309 16 H 3.441490 4.279367 3.864329 3.351438 4.100797 6 7 8 9 10 6 C 0.000000 7 C 1.473383 0.000000 8 H 2.174622 1.090655 0.000000 9 H 2.172831 1.097201 1.788860 0.000000 10 H 1.084945 2.210741 2.461737 3.035951 0.000000 11 C 2.952033 2.699260 3.601507 2.918560 3.874911 12 H 3.352284 3.441760 4.279893 3.864049 4.101952 13 H 3.899347 3.438148 4.312908 3.366083 4.883259 14 C 2.584295 1.775589 2.356348 2.288758 3.349274 15 H 3.458512 2.287628 2.603048 2.470829 4.218335 16 H 2.828271 2.296637 2.554341 3.117187 3.284349 11 12 13 14 15 11 C 0.000000 12 H 1.092937 0.000000 13 H 1.092341 1.792792 0.000000 14 C 1.511334 2.196618 2.198814 0.000000 15 H 2.198835 3.000237 2.409530 1.092354 0.000000 16 H 2.196575 2.402187 3.000496 1.092954 1.792768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418647 4.2380697 2.6056226 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3625954467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399594157691E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056235308 0.017702643 -0.022373861 2 1 0.002057674 0.000974615 -0.001342173 3 1 -0.001831588 -0.001341685 -0.000266897 4 6 0.000855358 0.003215835 -0.004716697 5 1 -0.002278681 -0.001260232 0.003666721 6 6 0.000852687 -0.003218624 -0.004722454 7 6 0.056186745 -0.017725900 -0.022386339 8 1 0.002053919 -0.000974806 -0.001343233 9 1 -0.001829141 0.001344407 -0.000266315 10 1 -0.002275991 0.001260217 0.003664942 11 6 -0.056237288 -0.016823948 0.025602972 12 1 0.000580307 0.001775365 0.000525130 13 1 0.000621212 0.001745220 -0.001098631 14 6 -0.056189384 0.016850418 0.025627227 15 1 0.000623893 -0.001752166 -0.001098951 16 1 0.000574969 -0.001771358 0.000528559 ------------------------------------------------------------------- Cartesian Forces: Max 0.056237288 RMS 0.018425626 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488791 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35146 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180298 -1.362153 0.460917 2 1 0 -0.189958 -2.450792 0.371017 3 1 0 -0.150782 -1.090590 1.525756 4 6 0 -1.244317 -0.671688 -0.302062 5 1 0 -1.894778 -1.259229 -0.940220 6 6 0 -1.243726 0.672844 -0.301869 7 6 0 -0.178937 1.362119 0.461133 8 1 0 -0.187742 2.450811 0.371677 9 1 0 -0.149456 1.090156 1.525882 10 1 0 -1.893707 1.261158 -0.939799 11 6 0 1.318807 -0.761048 -0.179087 12 1 0 1.391768 -1.195397 -1.181343 13 1 0 2.086438 -1.198964 0.465872 14 6 0 1.319241 0.760028 -0.179474 15 1 0 2.087566 1.197861 0.464735 16 1 0 1.391910 1.193760 -1.182036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092387 0.000000 3 H 1.099317 1.784686 0.000000 4 C 1.480209 2.174838 2.170764 0.000000 5 H 2.216578 2.458775 3.025061 1.084227 0.000000 6 C 2.419491 3.364566 2.764858 1.344532 2.136414 7 C 2.724273 3.813992 2.673947 2.419477 3.432108 8 H 3.814016 4.901604 3.724887 3.364561 4.289457 9 H 2.673747 3.724737 2.180746 2.764813 3.827194 10 H 3.432134 4.289472 3.827200 2.136424 2.520387 11 C 1.737311 2.331142 2.274814 2.567628 3.339856 12 H 2.279521 2.547096 3.117504 2.827782 3.295997 13 H 2.272608 2.599625 2.477953 3.458565 4.222654 14 C 2.676261 3.590277 2.914372 2.938821 3.871182 15 H 3.420072 4.302158 3.372384 3.896746 4.885719 16 H 3.421085 4.265799 3.863973 3.347229 4.108277 6 7 8 9 10 6 C 0.000000 7 C 1.480219 0.000000 8 H 2.174841 1.092397 0.000000 9 H 2.170772 1.099329 1.784668 0.000000 10 H 1.084224 2.216583 2.458772 3.025101 0.000000 11 C 2.938997 2.675997 3.590135 2.913704 3.871466 12 H 3.348079 3.421364 4.266328 3.863702 4.109423 13 H 3.896548 3.419224 4.301352 3.370892 4.885660 14 C 2.567369 1.737075 2.330990 2.274709 3.339501 15 H 3.458444 2.272450 2.599148 2.478286 4.222234 16 H 2.827123 2.279454 2.547450 3.117590 3.295224 11 12 13 14 15 11 C 0.000000 12 H 1.094760 0.000000 13 H 1.094075 1.787707 0.000000 14 C 1.521076 2.198338 2.200617 0.000000 15 H 2.200641 2.986869 2.396825 1.094086 0.000000 16 H 2.198301 2.389157 2.987156 1.094776 1.787683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657541 4.2912472 2.6246775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6228264041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304217398661E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-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=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051394317 0.016311922 -0.021747002 2 1 0.002091841 0.000899807 -0.001405116 3 1 -0.001376194 -0.001244378 -0.000488569 4 6 0.001746813 0.002287384 -0.003938824 5 1 -0.002152217 -0.001208944 0.003689538 6 6 0.001743851 -0.002290817 -0.003944614 7 6 0.051342013 -0.016328660 -0.021754820 8 1 0.002088198 -0.000899878 -0.001406097 9 1 -0.001374321 0.001246786 -0.000487783 10 1 -0.002149888 0.001208758 0.003687712 11 6 -0.052138471 -0.014008147 0.024120932 12 1 0.000205489 0.001728609 0.000629714 13 1 0.000231840 0.001669329 -0.000864645 14 6 -0.052088655 0.014028834 0.024141421 15 1 0.000234130 -0.001675816 -0.000864529 16 1 0.000201256 -0.001724790 0.000632681 ------------------------------------------------------------------- Cartesian Forces: Max 0.052138471 RMS 0.016997760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431137 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163482 -1.356829 0.453568 2 1 0 -0.181379 -2.447306 0.365116 3 1 0 -0.155608 -1.095503 1.523607 4 6 0 -1.243583 -0.671006 -0.303288 5 1 0 -1.903457 -1.264136 -0.925169 6 6 0 -1.242993 0.672161 -0.303097 7 6 0 -0.162140 1.356790 0.453782 8 1 0 -0.179177 2.447325 0.365772 9 1 0 -0.154276 1.095078 1.523737 10 1 0 -1.902378 1.266065 -0.924756 11 6 0 1.301617 -0.765398 -0.171068 12 1 0 1.391998 -1.188492 -1.178779 13 1 0 2.086866 -1.192392 0.462914 14 6 0 1.302068 0.764384 -0.171449 15 1 0 2.088003 1.191263 0.461778 16 1 0 1.392124 1.186870 -1.179460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094205 0.000000 3 H 1.101515 1.780488 0.000000 4 C 1.486540 2.174921 2.168278 0.000000 5 H 2.221941 2.455663 3.013290 1.083501 0.000000 6 C 2.419646 3.362233 2.764758 1.343167 2.138325 7 C 2.713620 3.805178 2.675502 2.419634 3.435542 8 H 3.805200 4.894632 3.727300 3.362230 4.291226 9 H 2.675294 3.727147 2.190581 2.764717 3.823960 10 H 3.435565 4.291239 3.823962 2.138335 2.530201 11 C 1.698963 2.305555 2.259291 2.550379 3.330151 12 H 2.261064 2.538452 3.115545 2.824989 3.306065 13 H 2.256367 2.594091 2.482568 3.456992 4.225471 14 C 2.652929 3.578194 2.908129 2.925417 3.867607 15 H 3.400298 4.289362 3.374991 3.892664 4.887163 16 H 3.399573 4.250749 3.861511 3.341606 4.114967 6 7 8 9 10 6 C 0.000000 7 C 1.486548 0.000000 8 H 2.174925 1.094213 0.000000 9 H 2.168291 1.101526 1.780471 0.000000 10 H 1.083499 2.221942 2.455658 3.013339 0.000000 11 C 2.925585 2.652679 3.578064 2.907466 3.867876 12 H 3.342459 3.399862 4.251282 3.861249 4.116102 13 H 3.892466 3.399477 4.288582 3.373512 4.887096 14 C 2.550132 1.698754 2.305425 2.259193 3.329809 15 H 3.456882 2.256237 2.593649 2.482906 4.225069 16 H 2.824320 2.260993 2.538795 3.115614 3.305282 11 12 13 14 15 11 C 0.000000 12 H 1.096658 0.000000 13 H 1.095844 1.782698 0.000000 14 C 1.529782 2.199210 2.201658 0.000000 15 H 2.201685 2.973060 2.383655 1.095854 0.000000 16 H 2.199181 2.375362 2.973373 1.096672 1.782675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911723 4.3466878 2.6441084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9048946058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217657178836E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.044991069 0.014169542 -0.020287804 2 1 0.002042112 0.000777225 -0.001441461 3 1 -0.000970680 -0.001156251 -0.000630953 4 6 0.002413042 0.001587737 -0.003160564 5 1 -0.001987038 -0.001119267 0.003629586 6 6 0.002409430 -0.001591535 -0.003166273 7 6 0.044937133 -0.014179225 -0.020290681 8 1 0.002038674 -0.000777139 -0.001442357 9 1 -0.000969437 0.001158413 -0.000629961 10 1 -0.001985143 0.001118904 0.003627728 11 6 -0.046322679 -0.010980619 0.021839357 12 1 -0.000084046 0.001638741 0.000668553 13 1 -0.000077231 0.001544424 -0.000621169 14 6 -0.046272834 0.010994814 0.021855609 15 1 -0.000075261 -0.001550432 -0.000620648 16 1 -0.000087111 -0.001635332 0.000671038 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322679 RMS 0.015038868 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509265 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146951 -1.351697 0.445841 2 1 0 -0.171934 -2.443978 0.358194 3 1 0 -0.159401 -1.100801 1.520635 4 6 0 -1.242518 -0.670464 -0.304386 5 1 0 -1.912636 -1.269294 -0.908332 6 6 0 -1.241930 0.671618 -0.304197 7 6 0 -0.145631 1.351655 0.446054 8 1 0 -0.169748 2.443999 0.358845 9 1 0 -0.158064 1.100386 1.520770 10 1 0 -1.911549 1.271221 -0.907927 11 6 0 1.284457 -0.769170 -0.162890 12 1 0 1.391122 -1.181060 -1.175783 13 1 0 2.086102 -1.185520 0.460660 14 6 0 1.284928 0.768161 -0.163266 15 1 0 2.087248 1.184364 0.459528 16 1 0 1.391236 1.179453 -1.176453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096077 0.000000 3 H 1.103760 1.776387 0.000000 4 C 1.492375 2.174975 2.165418 0.000000 5 H 2.226705 2.452349 3.000351 1.082778 0.000000 6 C 2.419780 3.360148 2.764661 1.342082 2.140553 7 C 2.703352 3.796742 2.677584 2.419770 3.438902 8 H 3.796760 4.887978 3.730344 3.360147 4.293244 9 H 2.677370 3.730188 2.201188 2.764624 3.820268 10 H 3.438922 4.293254 3.820265 2.140562 2.540515 11 C 1.660970 2.279822 2.242535 2.532857 3.320725 12 H 2.241528 2.528080 3.111468 2.820655 3.315740 13 H 2.239277 2.587072 2.484554 3.454025 4.227418 14 C 2.629655 3.565418 2.900798 2.911622 3.864035 15 H 3.379857 4.275399 3.375701 3.887324 4.887796 16 H 3.377066 4.234134 3.857242 3.334569 4.121143 6 7 8 9 10 6 C 0.000000 7 C 1.492381 0.000000 8 H 2.174979 1.096084 0.000000 9 H 2.165436 1.103769 1.776373 0.000000 10 H 1.082776 2.226702 2.452344 3.000411 0.000000 11 C 2.911781 2.629423 3.565301 2.900142 3.864289 12 H 3.335422 3.377368 4.234672 3.856991 4.122264 13 H 3.887128 3.379069 4.274650 3.374238 4.887721 14 C 2.532626 1.660794 2.279718 2.242449 3.320400 15 H 3.453927 2.239178 2.586667 2.484897 4.227038 16 H 2.819980 2.241460 2.528416 3.111526 3.314953 11 12 13 14 15 11 C 0.000000 12 H 1.098628 0.000000 13 H 1.097632 1.777910 0.000000 14 C 1.537331 2.199075 2.201825 0.000000 15 H 2.201856 2.958727 2.369885 1.097640 0.000000 16 H 2.199055 2.360513 2.959067 1.098640 1.777889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179400 4.4043092 2.6637648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2072703314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142751301261E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-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 0.036929401 0.011219924 -0.017924564 2 1 0.001895956 0.000604169 -0.001448209 3 1 -0.000634245 -0.001086005 -0.000688092 4 6 0.002801609 0.001054075 -0.002367394 5 1 -0.001783779 -0.000983542 0.003467368 6 6 0.002797115 -0.001057880 -0.002372838 7 6 0.036877267 -0.011222523 -0.017922833 8 1 0.001892852 -0.000603911 -0.001449022 9 1 -0.000633625 0.001087990 -0.000686934 10 1 -0.001782397 0.000983009 0.003465509 11 6 -0.038646959 -0.007747152 0.018694128 12 1 -0.000268248 0.001499716 0.000639647 13 1 -0.000288128 0.001366913 -0.000377756 14 6 -0.038600216 0.007754560 0.018706222 15 1 -0.000286436 -0.001372412 -0.000376890 16 1 -0.000270169 -0.001496930 0.000641657 ------------------------------------------------------------------- Cartesian Forces: Max 0.038646959 RMS 0.012507089 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814273 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130841 -1.346998 0.437646 2 1 0 -0.161395 -2.441018 0.349639 3 1 0 -0.162363 -1.107054 1.516866 4 6 0 -1.241081 -0.670025 -0.305339 5 1 0 -1.922789 -1.274778 -0.888806 6 6 0 -1.240496 0.671177 -0.305153 7 6 0 -0.129546 1.346957 0.437862 8 1 0 -0.159226 2.441040 0.350286 9 1 0 -0.161024 1.106651 1.517008 10 1 0 -1.921695 1.276701 -0.888412 11 6 0 1.267441 -0.772213 -0.154516 12 1 0 1.389301 -1.172835 -1.172425 13 1 0 2.084224 -1.178218 0.459282 14 6 0 1.267934 0.771205 -0.154887 15 1 0 2.085380 1.177031 0.458155 16 1 0 1.389407 1.171241 -1.173084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.106021 1.772535 0.000000 4 C 1.497649 2.175117 2.162189 0.000000 5 H 2.230643 2.448749 2.985715 1.082075 0.000000 6 C 2.419941 3.358417 2.764820 1.341202 2.143109 7 C 2.693955 3.789136 2.680951 2.419933 3.442276 8 H 3.789152 4.882058 3.734955 3.358419 4.295673 9 H 2.680732 3.734796 2.213705 2.764787 3.816145 10 H 3.442293 4.295679 3.816137 2.143117 2.551480 11 C 1.623647 2.254031 2.224854 2.515129 3.311997 12 H 2.221147 2.515875 3.105523 2.814883 3.325774 13 H 2.221592 2.578660 2.484089 3.449719 4.228808 14 C 2.606617 3.551888 2.892813 2.897402 3.860751 15 H 3.358985 4.260287 3.374946 3.880706 4.887851 16 H 3.353675 4.215695 3.851551 3.326065 4.127283 6 7 8 9 10 6 C 0.000000 7 C 1.497652 0.000000 8 H 2.175123 1.097984 0.000000 9 H 2.162214 1.106026 1.772523 0.000000 10 H 1.082073 2.230636 2.448745 2.985787 0.000000 11 C 2.897553 2.606408 3.551788 2.892168 3.860989 12 H 3.326916 3.353994 4.216240 3.851313 4.128388 13 H 3.880513 3.358236 4.259575 3.373507 4.887770 14 C 2.514916 1.623512 2.253959 2.224787 3.311694 15 H 3.449634 2.221527 2.578296 2.484442 4.228454 16 H 2.814206 2.221090 2.516210 3.105576 3.324990 11 12 13 14 15 11 C 0.000000 12 H 1.100675 0.000000 13 H 1.099419 1.773531 0.000000 14 C 1.543418 2.197591 2.200860 0.000000 15 H 2.200895 2.943669 2.355250 1.099424 0.000000 16 H 2.197582 2.344076 2.944036 1.100686 1.773514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457652 4.4640196 2.6833573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5275906313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825411032542E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027151131 0.007419180 -0.014595921 2 1 0.001633755 0.000379387 -0.001419798 3 1 -0.000382575 -0.001041470 -0.000656377 4 6 0.002824610 0.000631628 -0.001526957 5 1 -0.001535178 -0.000784907 0.003165734 6 6 0.002819227 -0.000634974 -0.001531858 7 6 0.027106060 -0.007415515 -0.014590840 8 1 0.001631173 -0.000378979 -0.001420544 9 1 -0.000382498 0.001043331 -0.000655155 10 1 -0.001534393 0.000784244 0.003163939 11 6 -0.028973791 -0.004368811 0.014627375 12 1 -0.000326542 0.001295682 0.000544223 13 1 -0.000384985 0.001125841 -0.000143447 14 6 -0.028934963 0.004369818 0.014636140 15 1 -0.000383601 -0.001130744 -0.000142315 16 1 -0.000327431 -0.001293710 0.000545800 ------------------------------------------------------------------- Cartesian Forces: Max 0.028973791 RMS 0.009374569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627694 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115510 -1.343337 0.428730 2 1 0 -0.149301 -2.438927 0.337914 3 1 0 -0.164849 -1.115704 1.512208 4 6 0 -1.239198 -0.669665 -0.306041 5 1 0 -1.935025 -1.280637 -0.864684 6 6 0 -1.238617 0.670816 -0.305858 7 6 0 -0.114242 1.343300 0.428950 8 1 0 -0.147151 2.438954 0.338555 9 1 0 -0.163511 1.115316 1.512360 10 1 0 -1.933926 1.282554 -0.864304 11 6 0 1.250903 -0.774162 -0.145858 12 1 0 1.386878 -1.163318 -1.168730 13 1 0 2.081283 -1.170276 0.459235 14 6 0 1.251419 0.773153 -0.146224 15 1 0 2.082450 1.169051 0.458119 16 1 0 1.386980 1.161736 -1.169377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099867 0.000000 3 H 1.108231 1.769217 0.000000 4 C 1.502130 2.175509 2.158520 0.000000 5 H 2.233269 2.444727 2.968223 1.081454 0.000000 6 C 2.420289 3.357313 2.765862 1.340481 2.146028 7 C 2.686637 3.783485 2.687510 2.420283 3.445836 8 H 3.783498 4.877882 3.743443 3.357318 4.298794 9 H 2.687290 3.743283 2.231020 2.765835 3.811717 10 H 3.445849 4.298795 3.811704 2.146035 2.563191 11 C 1.587827 2.228464 2.206850 2.497434 3.305051 12 H 2.200331 2.501400 3.097992 2.807881 3.337851 13 H 2.203811 2.568989 2.481298 3.444104 4.230328 14 C 2.584298 3.537495 2.885133 2.882783 3.858454 15 H 3.338260 4.244133 3.373657 3.872746 4.887830 16 H 3.329686 4.194861 3.845231 3.316050 4.134457 6 7 8 9 10 6 C 0.000000 7 C 1.502131 0.000000 8 H 2.175518 1.099869 0.000000 9 H 2.158552 1.108233 1.769210 0.000000 10 H 1.081453 2.233259 2.444728 2.968311 0.000000 11 C 2.882927 2.584119 3.537418 2.884507 3.858676 12 H 3.316898 3.330027 4.195416 3.845012 4.135541 13 H 3.872560 3.337561 4.243468 3.372255 4.887744 14 C 2.497245 1.587741 2.228430 2.206808 3.304777 15 H 3.444036 2.203786 2.568671 2.481664 4.230007 16 H 2.807209 2.200291 2.501739 3.098046 3.337077 11 12 13 14 15 11 C 0.000000 12 H 1.102814 0.000000 13 H 1.101170 1.769892 0.000000 14 C 1.547315 2.194035 2.198220 0.000000 15 H 2.198257 2.927524 2.339327 1.101171 0.000000 16 H 2.194039 2.325054 2.927919 1.102821 1.769880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737923 4.5253839 2.7020364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8585700141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -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) = 0.400021842947E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-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 0.015869485 0.002832989 -0.010328200 2 1 0.001221682 0.000110840 -0.001343817 3 1 -0.000227748 -0.001029144 -0.000538461 4 6 0.002306517 0.000273310 -0.000575266 5 1 -0.001213664 -0.000487946 0.002650514 6 6 0.002300699 -0.000275554 -0.000579201 7 6 0.015838730 -0.002825316 -0.010322348 8 1 0.001219907 -0.000110368 -0.001344540 9 1 -0.000228023 0.001030896 -0.000537370 10 1 -0.001213555 0.000487266 0.002648914 11 6 -0.017365084 -0.001123745 0.009668697 12 1 -0.000231528 0.000993002 0.000392131 13 1 -0.000353057 0.000798901 0.000069223 14 6 -0.017340632 0.001119797 0.009675853 15 1 -0.000352120 -0.000802960 0.000070520 16 1 -0.000231610 -0.000991969 0.000393352 ------------------------------------------------------------------- Cartesian Forces: Max 0.017365084 RMS 0.005711915 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005020738 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102425 -1.342910 0.418303 2 1 0 -0.135121 -2.439472 0.317921 3 1 0 -0.167801 -1.131820 1.506229 4 6 0 -1.236952 -0.669395 -0.305854 5 1 0 -1.952396 -1.286225 -0.831769 6 6 0 -1.236378 0.670544 -0.305675 7 6 0 -0.101185 1.342884 0.418529 8 1 0 -0.132989 2.439507 0.318550 9 1 0 -0.166468 1.131458 1.506394 10 1 0 -1.951298 1.288134 -0.831408 11 6 0 1.236535 -0.774150 -0.136808 12 1 0 1.385511 -1.151837 -1.164511 13 1 0 2.077410 -1.161729 0.462158 14 6 0 1.237072 0.773134 -0.137164 15 1 0 2.078587 1.160453 0.461063 16 1 0 1.385616 1.150263 -1.165140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101632 0.000000 3 H 1.110142 1.767228 0.000000 4 C 1.505051 2.176304 2.154197 0.000000 5 H 2.233447 2.440134 2.945311 1.081169 0.000000 6 C 2.421567 3.357653 2.770084 1.339939 2.149046 7 C 2.685793 3.783845 2.704013 2.421562 3.449991 8 H 3.783855 4.878979 3.763797 3.357661 4.302854 9 H 2.703800 3.763640 2.263278 2.770063 3.808114 10 H 3.450000 4.302848 3.808095 2.149050 2.574359 11 C 1.557064 2.204884 2.190812 2.481470 3.303706 12 H 2.180771 2.483532 3.089665 2.801313 3.357142 13 H 2.187790 2.559047 2.476277 3.437620 4.234274 14 C 2.565236 3.522904 2.881537 2.868822 3.859552 15 H 3.320461 4.228528 3.375373 3.863846 4.889424 16 H 3.307184 4.171128 3.841512 3.305661 4.146075 6 7 8 9 10 6 C 0.000000 7 C 1.505050 0.000000 8 H 2.176317 1.101630 0.000000 9 H 2.154238 1.110140 1.767225 0.000000 10 H 1.081168 2.233441 2.440145 2.945417 0.000000 11 C 2.868965 2.565098 3.522860 2.880950 3.859763 12 H 3.306505 3.307554 4.171698 3.841329 4.147133 13 H 3.863674 3.319828 4.227929 3.374036 4.889338 14 C 2.481305 1.557029 2.204890 2.190799 3.303468 15 H 3.437571 2.187806 2.558781 2.476656 4.234000 16 H 2.800654 2.180754 2.483878 3.089726 3.356394 11 12 13 14 15 11 C 0.000000 12 H 1.104995 0.000000 13 H 1.102745 1.767731 0.000000 14 C 1.547285 2.187005 2.192955 0.000000 15 H 2.192986 2.910246 2.322182 1.102742 0.000000 16 H 2.187020 2.302100 2.910667 1.105000 1.767724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973394 4.5842689 2.7156599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1569446511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -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) = 0.165557620551E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-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 0.004768212 -0.001785991 -0.005693916 2 1 0.000623148 -0.000132326 -0.001187201 3 1 -0.000158133 -0.001035950 -0.000375047 4 6 0.000901372 -0.000046489 0.000589090 5 1 -0.000730861 -0.000037280 0.001785150 6 6 0.000896676 0.000046187 0.000586704 7 6 0.004757961 0.001793176 -0.005691162 8 1 0.000622527 0.000132678 -0.001187979 9 1 -0.000158386 0.001037475 -0.000374422 10 1 -0.000731422 0.000036839 0.001784025 11 6 -0.005250560 0.000922075 0.004414693 12 1 0.000045834 0.000539953 0.000228043 13 1 -0.000193933 0.000366613 0.000234788 14 6 -0.005244939 -0.000927977 0.004422135 15 1 -0.000193698 -0.000369220 0.000236125 16 1 0.000046202 -0.000539763 0.000228974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693916 RMS 0.002186308 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 = 0.000006300 at pt 33 Maximum DWI gradient std dev = 0.014501107 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91538 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096902 -1.350991 0.405934 2 1 0 -0.124059 -2.446477 0.281124 3 1 0 -0.171965 -1.165507 1.498612 4 6 0 -1.236711 -0.669266 -0.302089 5 1 0 -1.975187 -1.286501 -0.795206 6 6 0 -1.236147 0.670416 -0.301915 7 6 0 -0.095675 1.350979 0.406162 8 1 0 -0.121932 2.446527 0.281726 9 1 0 -0.170635 1.165185 1.498791 10 1 0 -1.974101 1.288406 -0.794864 11 6 0 1.231775 -0.772415 -0.128856 12 1 0 1.393004 -1.142327 -1.159022 13 1 0 2.073967 -1.156171 0.472174 14 6 0 1.232316 0.771383 -0.129193 15 1 0 2.075147 1.154840 0.471125 16 1 0 1.393125 1.140752 -1.159624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110848 1.767896 0.000000 4 C 1.505061 2.176376 2.149991 0.000000 5 H 2.230437 2.435304 2.920248 1.081429 0.000000 6 C 2.425905 3.360312 2.782982 1.339682 2.149195 7 C 2.701970 3.799621 2.744443 2.425896 3.454294 8 H 3.799631 4.893005 3.811837 3.360318 4.304630 9 H 2.744251 3.811691 2.330692 2.782965 3.811770 10 H 3.454303 4.304621 3.811747 2.149198 2.574907 11 C 1.544712 2.192911 2.184871 2.476707 3.315556 12 H 2.170818 2.465018 3.084264 2.805980 3.390850 13 H 2.180600 2.555917 2.469387 3.434698 4.244866 14 C 2.560792 3.516069 2.893665 2.863819 3.868661 15 H 3.316810 4.223990 3.389579 3.859226 4.895808 16 H 3.298475 4.152809 3.851565 3.305688 4.167719 6 7 8 9 10 6 C 0.000000 7 C 1.505064 0.000000 8 H 2.176392 1.102905 0.000000 9 H 2.150036 1.110845 1.767896 0.000000 10 H 1.081428 2.230440 2.435327 2.920364 0.000000 11 C 2.863975 2.560698 3.516062 2.893144 3.868875 12 H 3.306525 3.298870 4.153392 3.851435 4.168750 13 H 3.859079 3.316249 4.223468 3.388344 4.895733 14 C 2.476558 1.544700 2.192933 2.184877 3.315350 15 H 3.434665 2.180632 2.555677 2.469765 4.244640 16 H 2.805344 2.170808 2.465347 3.084333 3.390142 11 12 13 14 15 11 C 0.000000 12 H 1.106378 0.000000 13 H 1.103536 1.767683 0.000000 14 C 1.543798 2.179141 2.187575 0.000000 15 H 2.187593 2.898218 2.311011 1.103532 0.000000 16 H 2.179157 2.283079 2.898649 1.106381 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963209 4.6135276 2.7083998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2167249017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000306 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) = 0.588602046037E-03 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 0.000439385 -0.003136095 -0.003417288 2 1 0.000154749 -0.000054995 -0.000940178 3 1 -0.000068691 -0.000932322 -0.000337112 4 6 -0.000621560 -0.000146267 0.001533212 5 1 -0.000259861 0.000239776 0.000835602 6 6 -0.000623504 0.000147292 0.001531967 7 6 0.000438826 0.003139539 -0.003417725 8 1 0.000154739 0.000054988 -0.000940900 9 1 -0.000068607 0.000933346 -0.000337144 10 1 -0.000260443 -0.000239900 0.000835165 11 6 0.000131288 0.000303709 0.001841344 12 1 0.000302056 0.000149529 0.000177811 13 1 -0.000075894 0.000069766 0.000304039 14 6 0.000130987 -0.000307987 0.001847465 15 1 -0.000076066 -0.000070797 0.000305255 16 1 0.000302596 -0.000149583 0.000178486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417725 RMS 0.001135796 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 = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029643394 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16576 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095682 -1.361785 0.393494 2 1 0 -0.119687 -2.454443 0.240460 3 1 0 -0.174116 -1.203864 1.490242 4 6 0 -1.239523 -0.669147 -0.295478 5 1 0 -1.992745 -1.282554 -0.771107 6 6 0 -1.238964 0.670301 -0.295310 7 6 0 -0.094455 1.361783 0.393718 8 1 0 -0.117556 2.454507 0.241034 9 1 0 -0.172779 1.203574 1.490430 10 1 0 -1.991672 1.284463 -0.770776 11 6 0 1.233586 -0.771920 -0.122728 12 1 0 1.408761 -1.138391 -1.152294 13 1 0 2.070948 -1.154037 0.486737 14 6 0 1.234129 0.770875 -0.123045 15 1 0 2.072126 1.152671 0.485742 16 1 0 1.408910 1.136815 -1.152871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110833 1.768861 0.000000 4 C 1.504261 2.174522 2.147048 0.000000 5 H 2.227425 2.430008 2.902983 1.081589 0.000000 6 C 2.431238 3.362121 2.799034 1.339448 2.146675 7 C 2.723568 3.819386 2.791282 2.431224 3.457288 8 H 3.819399 4.908951 3.866186 3.362123 4.301906 9 H 2.791107 3.866049 2.407438 2.799017 3.821997 10 H 3.457301 4.301900 3.821974 2.146678 2.567017 11 C 1.543172 2.189552 2.184004 2.481265 3.330219 12 H 2.168574 2.451104 3.081036 2.822717 3.425833 13 H 2.178564 2.559413 2.459637 3.436015 4.255854 14 C 2.565823 3.516765 2.912978 2.867465 3.879340 15 H 3.321203 4.227941 3.407033 3.859578 4.902364 16 H 3.301219 4.144287 3.869211 3.318256 4.191701 6 7 8 9 10 6 C 0.000000 7 C 1.504263 0.000000 8 H 2.174537 1.103581 0.000000 9 H 2.147091 1.110829 1.768862 0.000000 10 H 1.081587 2.227433 2.430035 2.903096 0.000000 11 C 2.867628 2.565755 3.516780 2.912510 3.879557 12 H 3.319072 3.301618 4.144867 3.869116 4.192698 13 H 3.859446 3.320689 4.227471 3.405883 4.902295 14 C 2.481125 1.543163 2.189572 2.184015 3.330033 15 H 3.435992 2.178593 2.559173 2.459996 4.255662 16 H 2.822107 2.168561 2.451405 3.081110 3.425165 11 12 13 14 15 11 C 0.000000 12 H 1.106794 0.000000 13 H 1.103919 1.767812 0.000000 14 C 1.542795 2.176039 2.185723 0.000000 15 H 2.185735 2.893472 2.306709 1.103915 0.000000 16 H 2.176052 2.275206 2.893892 1.106798 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809610 4.6165052 2.6887359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1096117263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137450581803E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192419 -0.002407284 -0.002750462 2 1 0.000065725 0.000061725 -0.000736726 3 1 -0.000013859 -0.000741542 -0.000326720 4 6 -0.000771430 -0.000063199 0.001578936 5 1 -0.000217441 0.000129433 0.000457197 6 6 -0.000772118 0.000063733 0.001577791 7 6 0.000192810 0.002409064 -0.002751312 8 1 0.000065640 -0.000061827 -0.000737216 9 1 -0.000013646 0.000742141 -0.000326870 10 1 -0.000217661 -0.000129467 0.000456997 11 6 0.000515823 -0.000003098 0.001320493 12 1 0.000315455 0.000064774 0.000180459 13 1 -0.000087215 0.000042337 0.000275372 14 6 0.000516817 0.000000918 0.001324711 15 1 -0.000087394 -0.000042913 0.000276315 16 1 0.000316075 -0.000064795 0.000181037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751312 RMS 0.000917747 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025164545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42639 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094696 -1.372049 0.380452 2 1 0 -0.116425 -2.460944 0.198873 3 1 0 -0.175154 -1.242387 1.480777 4 6 0 -1.243344 -0.668995 -0.288031 5 1 0 -2.008980 -1.278665 -0.749568 6 6 0 -1.242787 0.670149 -0.287868 7 6 0 -0.093467 1.372053 0.380671 8 1 0 -0.114293 2.461019 0.199425 9 1 0 -0.173805 1.242120 1.480970 10 1 0 -2.007913 1.280575 -0.749248 11 6 0 1.236338 -0.771729 -0.116706 12 1 0 1.427392 -1.135816 -1.144531 13 1 0 2.067258 -1.152006 0.503325 14 6 0 1.236887 0.770676 -0.117005 15 1 0 2.068436 1.150614 0.502385 16 1 0 1.427579 1.134242 -1.145086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104145 0.000000 3 H 1.110857 1.769635 0.000000 4 C 1.503511 2.172119 2.144409 0.000000 5 H 2.224892 2.424683 2.887676 1.082087 0.000000 6 C 2.436255 3.362938 2.815270 1.339145 2.144317 7 C 2.744102 3.837375 2.837641 2.436238 3.460193 8 H 3.837390 4.921963 3.919284 3.362938 4.298332 9 H 2.837477 3.919151 2.484508 2.815251 3.833735 10 H 3.460207 4.298328 3.833713 2.144321 2.559240 11 C 1.542466 2.187008 2.183067 2.487715 3.345084 12 H 2.167517 2.438047 3.077622 2.843299 3.461944 13 H 2.176595 2.564075 2.447855 3.437969 4.266321 14 C 2.571351 3.517755 2.932438 2.872882 3.890448 15 H 3.325333 4.231913 3.423070 3.860521 4.908574 16 H 3.305462 4.137093 3.887451 3.334672 4.217640 6 7 8 9 10 6 C 0.000000 7 C 1.503512 0.000000 8 H 2.172134 1.104142 0.000000 9 H 2.144449 1.110853 1.769637 0.000000 10 H 1.082085 2.224901 2.424711 2.887786 0.000000 11 C 2.873042 2.571297 3.517784 2.932006 3.890659 12 H 3.335452 3.305853 4.137660 3.887373 4.218592 13 H 3.860393 3.324854 4.231486 3.421987 4.908504 14 C 2.487586 1.542459 2.187025 2.183080 3.344915 15 H 3.437957 2.176621 2.563835 2.448192 4.266157 16 H 2.842720 2.167503 2.438322 3.077700 3.461315 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104300 1.767801 0.000000 14 C 1.542405 2.174124 2.184269 0.000000 15 H 2.184277 2.889815 2.302621 1.104296 0.000000 16 H 2.174135 2.270058 2.890221 1.107020 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): 4.6664789 4.6144487 2.6679703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858953949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 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) = -0.715084849105E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=2.81D-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=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135811 -0.001726271 -0.002148761 2 1 0.000045297 0.000124040 -0.000555348 3 1 -0.000000038 -0.000566435 -0.000314900 4 6 -0.000645438 -0.000060046 0.001280987 5 1 -0.000156288 0.000088303 0.000344901 6 6 -0.000645409 0.000060102 0.001279897 7 6 0.000136552 0.001727247 -0.002149502 8 1 0.000045151 -0.000124143 -0.000555657 9 1 0.000000180 0.000566781 -0.000315031 10 1 -0.000156374 -0.000088328 0.000344704 11 6 0.000454718 -0.000027735 0.001007630 12 1 0.000255737 0.000046368 0.000171111 13 1 -0.000091038 0.000037993 0.000213558 14 6 0.000456073 0.000026864 0.001010559 15 1 -0.000091221 -0.000038375 0.000214221 16 1 0.000256287 -0.000046364 0.000171630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149502 RMS 0.000705783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033001023 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093715 -1.381644 0.367150 2 1 0 -0.113319 -2.466008 0.157247 3 1 0 -0.175934 -1.280452 1.470397 4 6 0 -1.247415 -0.668834 -0.280400 5 1 0 -2.024885 -1.275110 -0.727662 6 6 0 -1.246857 0.669988 -0.280245 7 6 0 -0.092483 1.381653 0.367365 8 1 0 -0.111187 2.466092 0.157782 9 1 0 -0.174568 1.280200 1.470594 10 1 0 -2.023819 1.277023 -0.727357 11 6 0 1.239280 -0.771534 -0.110655 12 1 0 1.446774 -1.133583 -1.136193 13 1 0 2.063108 -1.149973 0.520521 14 6 0 1.239838 0.770475 -0.110937 15 1 0 2.064289 1.148558 0.519634 16 1 0 1.447001 1.132012 -1.136726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110925 1.770261 0.000000 4 C 1.502811 2.169688 2.141831 0.000000 5 H 2.222471 2.419791 2.872301 1.082624 0.000000 6 C 2.440911 3.363150 2.831226 1.338822 2.142175 7 C 2.763297 3.853450 2.882785 2.440893 3.462896 8 H 3.853468 4.932101 3.970359 3.363150 4.294513 9 H 2.882627 3.970228 2.560653 2.831204 3.845207 10 H 3.462911 4.294510 3.845190 2.142179 2.552133 11 C 1.541884 2.184614 2.182098 2.494596 3.359919 12 H 2.166721 2.425332 3.073933 2.864791 3.498478 13 H 2.174645 2.569192 2.435692 3.439844 4.276132 14 C 2.576538 3.518207 2.951497 2.878672 3.901690 15 H 3.328987 4.235373 3.438406 3.861392 4.914393 16 H 3.309670 4.129736 3.905252 3.352047 4.244475 6 7 8 9 10 6 C 0.000000 7 C 1.502812 0.000000 8 H 2.169702 1.104665 0.000000 9 H 2.141869 1.110921 1.770263 0.000000 10 H 1.082622 2.222481 2.419818 2.872408 0.000000 11 C 2.878823 2.576491 3.518244 2.951089 3.901887 12 H 3.352784 3.310046 4.130288 3.905181 4.245372 13 H 3.861263 3.328536 4.234981 3.437379 4.914313 14 C 2.494477 1.541878 2.184627 2.182110 3.359765 15 H 3.439843 2.174668 2.568955 2.436008 4.275993 16 H 2.864245 2.166707 2.425587 3.074014 3.497886 11 12 13 14 15 11 C 0.000000 12 H 1.107186 0.000000 13 H 1.104668 1.767721 0.000000 14 C 1.542009 2.172420 2.182804 0.000000 15 H 2.182810 2.886391 2.298531 1.104666 0.000000 16 H 2.172431 2.265595 2.886782 1.107189 1.767723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537254 4.6108883 2.6477979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653103154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115082252444E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-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=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091078 -0.001209252 -0.001582717 2 1 0.000031548 0.000160668 -0.000395094 3 1 0.000005352 -0.000418099 -0.000293855 4 6 -0.000468936 -0.000068259 0.000959493 5 1 -0.000090835 0.000069903 0.000268703 6 6 -0.000468603 0.000068123 0.000958518 7 6 0.000091820 0.001209791 -0.001583240 8 1 0.000031384 -0.000160749 -0.000395286 9 1 0.000005525 0.000418302 -0.000293950 10 1 -0.000090884 -0.000069916 0.000268504 11 6 0.000330097 -0.000039110 0.000743304 12 1 0.000185127 0.000036403 0.000150268 13 1 -0.000084656 0.000030986 0.000149462 14 6 0.000331288 0.000038852 0.000745285 15 1 -0.000084843 -0.000031238 0.000149891 16 1 0.000185538 -0.000036404 0.000150714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583240 RMS 0.000516580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045011326 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94898 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092740 -1.390816 0.353707 2 1 0 -0.110310 -2.469875 0.115517 3 1 0 -0.176617 -1.318486 1.459197 4 6 0 -1.251451 -0.668669 -0.272676 5 1 0 -2.040340 -1.271769 -0.705270 6 6 0 -1.250891 0.669823 -0.272530 7 6 0 -0.091503 1.390829 0.353917 8 1 0 -0.108180 2.469968 0.116038 9 1 0 -0.175235 1.318244 1.459397 10 1 0 -2.039271 1.273685 -0.704984 11 6 0 1.242179 -0.771337 -0.104564 12 1 0 1.466242 -1.131470 -1.127457 13 1 0 2.058569 -1.147988 0.537859 14 6 0 1.242747 0.770275 -0.104830 15 1 0 2.059753 1.146554 0.537023 16 1 0 1.466509 1.129904 -1.127970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111024 1.770754 0.000000 4 C 1.502152 2.167311 2.139372 0.000000 5 H 2.220078 2.415401 2.856669 1.083149 0.000000 6 C 2.445346 3.362916 2.847158 1.338492 2.140157 7 C 2.781645 3.868103 2.927332 2.445328 3.465439 8 H 3.868123 4.939843 4.020092 3.362916 4.290499 9 H 2.927177 4.019960 2.636730 2.847129 3.856498 10 H 3.465454 4.290495 3.856488 2.140161 2.545454 11 C 1.541355 2.182359 2.181216 2.501399 3.374346 12 H 2.165995 2.412846 3.069974 2.886293 3.534691 13 H 2.172789 2.574839 2.423632 3.441359 4.285061 14 C 2.581492 3.518222 2.970471 2.884399 3.912688 15 H 3.332429 4.238561 3.453720 3.861959 4.919588 16 H 3.313707 4.122016 3.922742 3.369525 4.271381 6 7 8 9 10 6 C 0.000000 7 C 1.502153 0.000000 8 H 2.167324 1.105172 0.000000 9 H 2.139406 1.111021 1.770756 0.000000 10 H 1.083148 2.220088 2.415425 2.856775 0.000000 11 C 2.884537 2.581448 3.518266 2.970082 3.912868 12 H 3.370217 3.314065 4.122552 3.922673 4.272221 13 H 3.861825 3.332002 4.238200 3.452740 4.919497 14 C 2.501288 1.541350 2.182371 2.181227 3.374203 15 H 3.441368 2.172810 2.574604 2.423928 4.284944 16 H 2.885778 2.165980 2.413084 3.070059 3.534131 11 12 13 14 15 11 C 0.000000 12 H 1.107344 0.000000 13 H 1.105019 1.767599 0.000000 14 C 1.541613 2.170795 2.181364 0.000000 15 H 2.181369 2.883079 2.294543 1.105016 0.000000 16 H 2.170807 2.261374 2.883455 1.107347 1.767602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416954 4.6071166 2.6284166 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492084787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146021506760E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049613 -0.000808341 -0.001062542 2 1 0.000019871 0.000186856 -0.000253202 3 1 0.000009420 -0.000290524 -0.000272677 4 6 -0.000290727 -0.000077399 0.000666833 5 1 -0.000031731 0.000056949 0.000197183 6 6 -0.000290391 0.000077235 0.000666120 7 6 0.000050233 0.000808629 -0.001062853 8 1 0.000019705 -0.000186916 -0.000253324 9 1 0.000009540 0.000290646 -0.000272738 10 1 -0.000031788 -0.000056955 0.000197009 11 6 0.000199570 -0.000050467 0.000507115 12 1 0.000117966 0.000028744 0.000126444 13 1 -0.000074858 0.000024279 0.000090627 14 6 0.000200404 0.000050460 0.000508336 15 1 -0.000075050 -0.000024436 0.000090857 16 1 0.000118223 -0.000028761 0.000126811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062853 RMS 0.000351609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065991946 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091785 -1.399741 0.340187 2 1 0 -0.107412 -2.472672 0.073581 3 1 0 -0.177224 -1.356820 1.447201 4 6 0 -1.255299 -0.668505 -0.264864 5 1 0 -2.055136 -1.268558 -0.682625 6 6 0 -1.254736 0.669658 -0.264727 7 6 0 -0.090542 1.399756 0.340393 8 1 0 -0.105286 2.472774 0.074093 9 1 0 -0.175822 1.356586 1.447406 10 1 0 -2.054063 1.270476 -0.682357 11 6 0 1.244907 -0.771153 -0.098443 12 1 0 1.485498 -1.129410 -1.118409 13 1 0 2.053650 -1.146046 0.555150 14 6 0 1.245483 0.770088 -0.098696 15 1 0 2.054838 1.144597 0.554358 16 1 0 1.485801 1.127845 -1.118904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111136 1.771110 0.000000 4 C 1.501519 2.164996 2.137098 0.000000 5 H 2.217679 2.411507 2.840863 1.083663 0.000000 6 C 2.449650 3.362297 2.863274 1.338163 2.138214 7 C 2.799497 3.881645 2.971742 2.449633 3.467866 8 H 3.881669 4.945446 4.068954 3.362299 4.286269 9 H 2.971588 4.068820 2.713406 2.863238 3.867846 10 H 3.467880 4.286263 3.867845 2.138217 2.539034 11 C 1.540864 2.180259 2.180476 2.507841 3.388062 12 H 2.165271 2.400533 3.065732 2.907394 3.570064 13 H 2.171051 2.581092 2.411841 3.442327 4.292927 14 C 2.586322 3.517883 2.989587 2.889823 3.923154 15 H 3.335792 4.241592 3.469345 3.862055 4.923954 16 H 3.317591 4.113888 3.940064 3.386723 4.297828 6 7 8 9 10 6 C 0.000000 7 C 1.501520 0.000000 8 H 2.165009 1.105667 0.000000 9 H 2.137130 1.111132 1.771113 0.000000 10 H 1.083661 2.217690 2.411529 2.840967 0.000000 11 C 2.889949 2.586281 3.517932 2.989213 3.923316 12 H 3.387374 3.317934 4.114411 3.939996 4.298614 13 H 3.861916 3.335384 4.241258 3.468405 4.923851 14 C 2.507738 1.540858 2.180268 2.180486 3.387928 15 H 3.442346 2.171069 2.580861 2.412119 4.292829 16 H 2.906905 2.165258 2.400756 3.065822 3.569532 11 12 13 14 15 11 C 0.000000 12 H 1.107503 0.000000 13 H 1.105348 1.767448 0.000000 14 C 1.541242 2.169220 2.179958 0.000000 15 H 2.179962 2.879826 2.290643 1.105346 0.000000 16 H 2.169232 2.257255 2.880189 1.107505 1.767452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296715 4.6038800 2.6098853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377588170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165839555532E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013554 -0.000482797 -0.000597650 2 1 0.000010018 0.000206375 -0.000126994 3 1 0.000012922 -0.000177304 -0.000252967 4 6 -0.000135322 -0.000085701 0.000406238 5 1 0.000016743 0.000045918 0.000131100 6 6 -0.000135087 0.000085565 0.000405855 7 6 0.000014015 0.000482928 -0.000597773 8 1 0.000009855 -0.000206416 -0.000127072 9 1 0.000012991 0.000177381 -0.000252997 10 1 0.000016666 -0.000045921 0.000130984 11 6 0.000086529 -0.000060527 0.000298317 12 1 0.000058719 0.000022287 0.000102732 13 1 -0.000063626 0.000018413 0.000039141 14 6 0.000086989 0.000060614 0.000298879 15 1 -0.000063800 -0.000018491 0.000039209 16 1 0.000058834 -0.000022321 0.000102999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597773 RMS 0.000211732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109105161 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47164 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090852 -1.408471 0.326611 2 1 0 -0.104637 -2.474420 0.031430 3 1 0 -0.177748 -1.395528 1.434381 4 6 0 -1.258911 -0.668343 -0.256964 5 1 0 -2.069214 -1.265444 -0.659829 6 6 0 -1.258345 0.669495 -0.256834 7 6 0 -0.089604 1.408488 0.326817 8 1 0 -0.102513 2.474530 0.031941 9 1 0 -0.176322 1.395295 1.434594 10 1 0 -2.068139 1.267367 -0.659576 11 6 0 1.247423 -0.770986 -0.092294 12 1 0 1.504456 -1.127386 -1.109070 13 1 0 2.048350 -1.144135 0.572350 14 6 0 1.248006 0.769920 -0.092540 15 1 0 2.049544 1.142679 0.571582 16 1 0 1.504780 1.125817 -1.109560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111248 1.771333 0.000000 4 C 1.500903 2.162738 2.135032 0.000000 5 H 2.215274 2.408117 2.824939 1.084169 0.000000 6 C 2.453852 3.361301 2.879622 1.337838 2.136330 7 C 2.816959 3.894156 3.016119 2.453834 3.470193 8 H 3.894183 4.948950 4.117020 3.361305 4.281807 9 H 3.015963 4.116880 2.790824 2.879577 3.879327 10 H 3.470207 4.281799 3.879336 2.136333 2.532811 11 C 1.540405 2.178315 2.179885 2.513834 3.400980 12 H 2.164532 2.388393 3.061185 2.927969 3.604442 13 H 2.169435 2.587973 2.400376 3.442690 4.299688 14 C 2.591064 3.517207 3.008891 2.894869 3.932998 15 H 3.339113 4.244486 3.485362 3.861627 4.927434 16 H 3.321331 4.105336 3.957235 3.403515 4.323636 6 7 8 9 10 6 C 0.000000 7 C 1.500904 0.000000 8 H 2.162751 1.106149 0.000000 9 H 2.135061 1.111244 1.771336 0.000000 10 H 1.084167 2.215284 2.408137 2.825046 0.000000 11 C 2.894984 2.591023 3.517263 3.008523 3.933147 12 H 3.404139 3.321665 4.105857 3.957166 4.324387 13 H 3.861481 3.338715 4.244171 3.484442 4.927318 14 C 2.513736 1.540399 2.178323 2.179895 3.400852 15 H 3.442718 2.169451 2.587738 2.400643 4.299606 16 H 2.927496 2.164519 2.388607 3.061281 3.603924 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767279 0.000000 14 C 1.540906 2.167688 2.178586 0.000000 15 H 2.178588 2.876614 2.286815 1.105655 0.000000 16 H 2.167700 2.253203 2.876972 1.107666 1.767283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174442 4.6014145 2.5922107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310274283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175957284952E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016563 -0.000211742 -0.000190713 2 1 0.000001895 0.000219733 -0.000015212 3 1 0.000015863 -0.000075358 -0.000233918 4 6 -0.000011378 -0.000093045 0.000175925 5 1 0.000055125 0.000036442 0.000072326 6 6 -0.000011268 0.000092953 0.000175872 7 6 -0.000016289 0.000211740 -0.000190667 8 1 0.000001724 -0.000219711 -0.000015267 9 1 0.000015885 0.000075399 -0.000233872 10 1 0.000055045 -0.000036457 0.000072277 11 6 -0.000001451 -0.000068569 0.000116007 12 1 0.000008415 0.000016722 0.000080557 13 1 -0.000052011 0.000013426 -0.000004954 14 6 -0.000001316 0.000068640 0.000115969 15 1 -0.000052100 -0.000013419 -0.000004988 16 1 0.000008421 -0.000016752 0.000080656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233918 RMS 0.000105643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227784162 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73299 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73299 2 -0.11452 -5.47164 3 -0.11432 -5.21030 4 -0.11401 -4.94898 5 -0.11358 -4.68766 6 -0.11300 -4.42639 7 -0.11225 -4.16576 8 -0.11120 -3.91538 9 -0.10886 -3.65747 10 -0.10461 -3.39653 11 -0.09858 -3.13531 12 -0.09109 -2.87403 13 -0.08244 -2.61274 14 -0.07290 -2.35146 15 -0.06274 -2.09017 16 -0.05222 -1.82889 17 -0.04159 -1.56762 18 -0.03115 -1.30636 19 -0.02127 -1.04510 20 -0.01249 -0.78383 21 -0.00557 -0.52256 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52231 26 -0.00628 0.78349 27 -0.00946 1.04470 28 -0.01264 1.30593 29 -0.01570 1.56719 30 -0.01858 1.82847 31 -0.02124 2.08977 32 -0.02368 2.35107 33 -0.02589 2.61238 34 -0.02788 2.87369 35 -0.02965 3.13501 36 -0.03122 3.39632 37 -0.03261 3.65763 38 -0.03382 3.91893 39 -0.03487 4.18023 40 -0.03578 4.44153 41 -0.03657 4.70282 42 -0.03724 4.96412 43 -0.03782 5.22541 44 -0.03832 5.48671 45 -0.03874 5.74800 46 -0.03910 6.00930 47 -0.03941 6.27059 48 -0.03967 6.53188 49 -0.03989 6.79315 50 -0.04008 7.05441 51 -0.04024 7.31565 52 -0.04037 7.57685 53 -0.04049 7.83802 54 -0.04060 8.09914 55 -0.04069 8.36025 56 -0.04078 8.62136 57 -0.04086 8.88252 58 -0.04094 9.14373 59 -0.04101 9.40496 60 -0.04109 9.66617 61 -0.04116 9.92732 62 -0.04123 10.18839 63 -0.04129 10.44940 64 -0.04135 10.71040 65 -0.04140 10.97144 66 -0.04144 11.23254 67 -0.04148 11.49369 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090852 -1.408471 0.326611 2 1 0 -0.104637 -2.474420 0.031430 3 1 0 -0.177748 -1.395528 1.434381 4 6 0 -1.258911 -0.668343 -0.256964 5 1 0 -2.069214 -1.265444 -0.659829 6 6 0 -1.258345 0.669495 -0.256834 7 6 0 -0.089604 1.408488 0.326817 8 1 0 -0.102513 2.474530 0.031941 9 1 0 -0.176322 1.395295 1.434594 10 1 0 -2.068139 1.267367 -0.659576 11 6 0 1.247423 -0.770986 -0.092294 12 1 0 1.504456 -1.127386 -1.109070 13 1 0 2.048350 -1.144135 0.572350 14 6 0 1.248006 0.769920 -0.092540 15 1 0 2.049544 1.142679 0.571582 16 1 0 1.504780 1.125817 -1.109560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111248 1.771333 0.000000 4 C 1.500903 2.162738 2.135032 0.000000 5 H 2.215274 2.408117 2.824939 1.084169 0.000000 6 C 2.453852 3.361301 2.879622 1.337838 2.136330 7 C 2.816959 3.894156 3.016119 2.453834 3.470193 8 H 3.894183 4.948950 4.117020 3.361305 4.281807 9 H 3.015963 4.116880 2.790824 2.879577 3.879327 10 H 3.470207 4.281799 3.879336 2.136333 2.532811 11 C 1.540405 2.178315 2.179885 2.513834 3.400980 12 H 2.164532 2.388393 3.061185 2.927969 3.604442 13 H 2.169435 2.587973 2.400376 3.442690 4.299688 14 C 2.591064 3.517207 3.008891 2.894869 3.932998 15 H 3.339113 4.244486 3.485362 3.861627 4.927434 16 H 3.321331 4.105336 3.957235 3.403515 4.323636 6 7 8 9 10 6 C 0.000000 7 C 1.500904 0.000000 8 H 2.162751 1.106149 0.000000 9 H 2.135061 1.111244 1.771336 0.000000 10 H 1.084167 2.215284 2.408137 2.825046 0.000000 11 C 2.894984 2.591023 3.517263 3.008523 3.933147 12 H 3.404139 3.321665 4.105857 3.957166 4.324387 13 H 3.861481 3.338715 4.244171 3.484442 4.927318 14 C 2.513736 1.540399 2.178323 2.179895 3.400852 15 H 3.442718 2.169451 2.587738 2.400643 4.299606 16 H 2.927496 2.164519 2.388607 3.061281 3.603924 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767279 0.000000 14 C 1.540906 2.167688 2.178586 0.000000 15 H 2.178588 2.876614 2.286815 1.105655 0.000000 16 H 2.167700 2.253203 2.876972 1.107666 1.767283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174442 4.6014145 2.5922107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35652 0.46409 0.01523 0.36622 -0.07451 2 1PX 0.00830 0.01079 -0.18560 -0.01972 0.27860 3 1PY 0.09304 -0.02258 0.02425 -0.11227 0.00739 4 1PZ -0.03799 -0.02503 -0.01398 0.08537 0.00553 5 2 H 1S 0.12727 0.22557 -0.00178 0.21339 -0.04061 6 3 H 1S 0.14702 0.19284 0.00666 0.21387 -0.04129 7 4 C 1S 0.35198 0.19873 0.43297 -0.20303 -0.28103 8 1PX 0.09324 0.07611 -0.05029 0.15861 0.01468 9 1PY 0.07256 -0.15557 0.13533 -0.20208 0.20583 10 1PZ 0.03699 0.03537 -0.00272 0.10972 -0.01188 11 5 H 1S 0.10901 0.10025 0.18294 -0.11905 -0.20159 12 6 C 1S 0.35199 -0.19899 0.43283 -0.20300 0.28108 13 1PX 0.09318 -0.07622 -0.05045 0.15879 -0.01455 14 1PY -0.07264 -0.15541 -0.13539 0.20195 0.20579 15 1PZ 0.03697 -0.03538 -0.00277 0.10976 0.01191 16 7 C 1S 0.35653 -0.46407 0.01493 0.36626 0.07447 17 1PX 0.00822 -0.01069 -0.18562 -0.01963 -0.27858 18 1PY -0.09305 -0.02255 -0.02410 0.11227 0.00762 19 1PZ -0.03802 0.02506 -0.01395 0.08539 -0.00545 20 8 H 1S 0.12728 -0.22555 -0.00192 0.21342 0.04058 21 9 H 1S 0.14703 -0.19282 0.00653 0.21388 0.04129 22 10 H 1S 0.10902 -0.10036 0.18287 -0.11903 0.20162 23 11 C 1S 0.35588 0.24450 -0.38419 -0.19742 0.34967 24 1PX -0.07842 -0.07918 -0.06914 -0.16505 0.06373 25 1PY 0.04899 -0.14707 -0.07149 -0.14395 -0.18693 26 1PZ 0.01557 0.02282 0.00127 0.08366 -0.00156 27 12 H 1S 0.14179 0.11497 -0.17175 -0.12882 0.20130 28 13 H 1S 0.13508 0.11464 -0.18899 -0.10168 0.22194 29 14 C 1S 0.35589 -0.24426 -0.38432 -0.19745 -0.34967 30 1PX -0.07847 0.07910 -0.06904 -0.16493 -0.06385 31 1PY -0.04892 -0.14717 0.07146 0.14408 -0.18688 32 1PZ 0.01560 -0.02283 0.00123 0.08368 0.00165 33 15 H 1S 0.13508 -0.11452 -0.18906 -0.10172 -0.22193 34 16 H 1S 0.14181 -0.11485 -0.17179 -0.12883 -0.20129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S 0.21331 0.02532 -0.01995 0.01690 0.03642 2 1PX 0.05059 -0.00519 0.04118 0.40738 0.03002 3 1PY -0.12537 -0.33801 -0.00864 -0.03490 -0.26061 4 1PZ 0.23105 -0.06005 0.31269 -0.12483 -0.36839 5 2 H 1S 0.13832 0.24058 -0.06023 0.05345 0.28281 6 3 H 1S 0.24186 -0.02764 0.20147 -0.10670 -0.25108 7 4 C 1S -0.26398 0.02300 0.01209 -0.01783 -0.08352 8 1PX 0.11223 -0.28137 -0.19930 -0.06585 0.08000 9 1PY 0.17577 -0.23250 0.07887 0.26568 0.03476 10 1PZ 0.08826 -0.16100 0.05660 -0.23157 -0.03709 11 5 H 1S -0.27109 0.27269 0.06103 -0.02142 -0.09602 12 6 C 1S 0.26397 0.02282 0.01229 -0.01791 0.08352 13 1PX -0.11211 -0.28109 -0.19949 -0.06597 -0.08005 14 1PY 0.17612 0.23265 -0.07857 -0.26563 0.03412 15 1PZ -0.08839 -0.16089 0.05647 -0.23162 0.03710 16 7 C 1S -0.21327 0.02549 -0.02014 0.01694 -0.03640 17 1PX -0.05075 -0.00487 0.04130 0.40742 -0.02988 18 1PY -0.12504 0.33813 0.00847 0.03469 -0.26045 19 1PZ -0.23140 -0.05981 0.31237 -0.12515 0.36852 20 8 H 1S -0.13810 0.24069 -0.06029 0.05360 -0.28267 21 9 H 1S -0.24205 -0.02748 0.20118 -0.10687 0.25122 22 10 H 1S 0.27122 0.27250 0.06128 -0.02154 0.09576 23 11 C 1S -0.18363 -0.00138 0.00445 0.00974 -0.05825 24 1PX -0.11484 0.17300 0.18653 -0.25974 -0.12527 25 1PY 0.07750 -0.17109 0.01446 -0.27364 0.00015 26 1PZ 0.10519 -0.08861 0.39484 0.15650 -0.23182 27 12 H 1S -0.18156 0.11962 -0.21758 -0.07977 0.10634 28 13 H 1S -0.11651 0.08698 0.25443 0.00354 -0.20462 29 14 C 1S 0.18362 -0.00152 0.00464 0.00970 0.05819 30 1PX 0.11480 0.17304 0.18670 -0.25962 0.12539 31 1PY 0.07760 0.17088 -0.01441 0.27387 0.00042 32 1PZ -0.10570 -0.08853 0.39468 0.15634 0.23171 33 15 H 1S 0.11637 0.08697 0.25449 0.00335 0.20463 34 16 H 1S 0.18186 0.11941 -0.21743 -0.07967 -0.10626 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.01271 0.09696 0.00563 0.02405 -0.00269 2 1PX 0.05609 0.00268 0.15474 0.35653 0.02814 3 1PY 0.13266 0.43091 -0.00019 0.02627 0.32983 4 1PZ -0.10048 -0.13779 0.32572 -0.15123 0.03822 5 2 H 1S -0.06887 -0.24445 -0.06386 0.02149 -0.27853 6 3 H 1S -0.07021 -0.04984 0.24700 -0.13213 0.03622 7 4 C 1S -0.02804 0.03609 -0.06303 0.01220 0.01180 8 1PX -0.09435 0.27047 -0.28966 -0.14176 -0.02348 9 1PY -0.35788 0.00408 0.10394 -0.00154 -0.26174 10 1PZ -0.15534 0.10618 0.02425 -0.13879 0.08531 11 5 H 1S 0.23246 -0.17441 0.07766 0.14606 0.12173 12 6 C 1S -0.02793 -0.03610 -0.06307 -0.01215 0.01182 13 1PX -0.09414 -0.27056 -0.28959 0.14178 -0.02362 14 1PY 0.35803 0.00427 -0.10372 -0.00108 0.26173 15 1PZ -0.15523 -0.10621 0.02429 0.13895 0.08505 16 7 C 1S 0.01266 -0.09694 0.00568 -0.02407 -0.00265 17 1PX 0.05597 -0.00216 0.15466 -0.35652 0.02863 18 1PY -0.13303 0.43089 -0.00002 0.02588 -0.32992 19 1PZ -0.10013 0.13791 0.32558 0.15131 0.03795 20 8 H 1S -0.06923 0.24447 -0.06379 -0.02205 -0.27852 21 9 H 1S -0.06993 0.04984 0.24695 0.13216 0.03606 22 10 H 1S 0.23258 0.17443 0.07752 -0.14580 0.12208 23 11 C 1S 0.07516 0.04094 0.02754 0.00118 -0.01904 24 1PX -0.24908 -0.27221 -0.18884 -0.26555 -0.03066 25 1PY 0.31150 0.00552 0.10384 -0.02799 -0.44081 26 1PZ 0.17285 -0.06789 -0.26511 0.33412 -0.03087 27 12 H 1S -0.19771 0.01866 0.14693 -0.29462 0.12533 28 13 H 1S -0.09818 -0.16361 -0.24592 0.01494 0.08068 29 14 C 1S 0.07522 -0.04091 0.02755 -0.00123 -0.01904 30 1PX -0.24922 0.27209 -0.18901 0.26547 -0.03083 31 1PY -0.31126 0.00520 -0.10380 -0.02726 0.44087 32 1PZ 0.17313 0.06778 -0.26524 -0.33415 -0.03017 33 15 H 1S -0.09811 0.16352 -0.24603 -0.01456 0.08082 34 16 H 1S -0.19771 -0.01873 0.14713 0.29481 0.12463 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S 0.01471 -0.00829 0.01485 0.06264 0.08398 2 1PX -0.22609 0.05819 0.01424 0.48260 0.06026 3 1PY -0.01093 -0.04306 0.01607 0.05684 0.18861 4 1PZ -0.22530 -0.17587 0.00437 -0.01372 -0.07971 5 2 H 1S 0.07100 0.07936 -0.03231 0.01477 0.15956 6 3 H 1S -0.16842 -0.18279 0.11109 0.00160 0.01137 7 4 C 1S 0.01727 0.00423 -0.00509 0.08127 -0.04962 8 1PX 0.25269 -0.27545 0.30156 0.18739 -0.09306 9 1PY -0.02403 0.01095 0.00164 -0.07930 0.13155 10 1PZ 0.10610 0.57383 -0.61883 0.12275 0.01350 11 5 H 1S -0.18566 -0.01111 0.00558 0.12866 0.07294 12 6 C 1S -0.01727 0.00423 0.00510 0.08127 0.04955 13 1PX -0.25270 -0.27546 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1S -0.28390 -0.01328 -0.01972 -0.11474 -0.06948 34 16 H 1S 0.19641 -0.03911 -0.00747 -0.07802 -0.05612 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24755 -0.01283 0.17486 0.05653 -0.03185 2 1PX -0.06630 -0.47802 0.02228 -0.05042 -0.01289 3 1PY 0.30825 0.02613 0.25123 0.20284 0.21229 4 1PZ -0.28993 -0.03739 -0.23015 0.11585 0.31570 5 2 H 1S 0.03442 0.02421 0.03971 0.19712 0.32345 6 3 H 1S 0.12173 0.01638 0.11458 -0.18868 -0.31353 7 4 C 1S -0.16965 -0.15897 -0.07288 -0.05300 0.12196 8 1PX -0.30535 -0.18963 -0.14495 -0.04917 0.10412 9 1PY 0.12797 0.20827 0.28882 0.03413 0.18691 10 1PZ -0.11968 -0.15634 -0.00556 -0.04051 -0.02548 11 5 H 1S -0.08687 0.05796 0.13654 0.00810 0.06945 12 6 C 1S -0.16969 0.15897 0.07283 -0.05303 -0.12202 13 1PX -0.30554 0.18979 0.14512 -0.04927 -0.10387 14 1PY -0.12780 0.20808 0.28867 -0.03412 0.18696 15 1PZ -0.11970 0.15637 0.00557 -0.04045 0.02556 16 7 C 1S 0.24761 0.01283 -0.17481 0.05660 0.03176 17 1PX -0.06662 0.47805 -0.02212 -0.05047 0.01304 18 1PY -0.30824 0.02570 0.25109 -0.20278 0.21229 19 1PZ -0.29006 0.03728 0.23023 0.11545 -0.31552 20 8 H 1S 0.03452 -0.02423 -0.03965 0.19691 -0.32328 21 9 H 1S 0.12173 -0.01634 -0.11465 -0.18836 0.31348 22 10 H 1S -0.08682 -0.05799 -0.13656 0.00812 -0.06929 23 11 C 1S -0.09764 0.15064 -0.24574 -0.02951 -0.03743 24 1PX 0.19440 -0.31504 0.25141 0.14330 0.05148 25 1PY 0.05610 -0.05678 -0.23919 0.00057 -0.11060 26 1PZ -0.12527 0.08164 -0.13957 0.34589 0.16119 27 12 H 1S -0.10132 0.00827 -0.09336 0.34295 0.14248 28 13 H 1S 0.04915 0.06405 0.02710 -0.31439 -0.14971 29 14 C 1S -0.09755 -0.15065 0.24572 -0.02963 0.03740 30 1PX 0.19434 0.31493 -0.25148 0.14358 -0.05184 31 1PY -0.05657 -0.05704 -0.23895 -0.00057 -0.11064 32 1PZ -0.12536 -0.08184 0.13996 0.34554 -0.16159 33 15 H 1S 0.04916 -0.06396 -0.02726 -0.31419 0.15016 34 16 H 1S -0.10131 -0.00833 0.09358 0.34275 -0.14286 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05706 0.22868 -0.22012 0.09045 0.27055 2 1PX -0.02607 -0.05654 -0.00204 0.00781 -0.12495 3 1PY 0.25286 -0.01771 0.00802 0.02239 -0.15078 4 1PZ 0.23373 -0.02255 -0.27149 0.19666 0.01962 5 2 H 1S 0.34477 -0.17964 0.06443 0.00867 -0.28317 6 3 H 1S -0.21376 -0.13298 0.36341 -0.23604 -0.17840 7 4 C 1S -0.13015 -0.38974 -0.15474 -0.21540 -0.24547 8 1PX 0.08983 0.01148 0.13982 0.15595 0.09959 9 1PY 0.08599 -0.19909 0.12451 -0.08688 0.22409 10 1PZ 0.02707 0.00806 0.09325 0.04915 0.04303 11 5 H 1S 0.21974 0.20578 0.28738 0.23439 0.35475 12 6 C 1S -0.13001 0.38974 -0.16103 0.21072 -0.24552 13 1PX 0.08988 -0.01161 0.14403 -0.15188 0.09949 14 1PY -0.08621 -0.19908 -0.12198 -0.09041 -0.22417 15 1PZ 0.02703 -0.00806 0.09454 -0.04645 0.04303 16 7 C 1S -0.05712 -0.22876 -0.21728 -0.09667 0.27056 17 1PX -0.02626 0.05659 -0.00191 -0.00801 -0.12477 18 1PY -0.25307 -0.01766 -0.00862 0.02218 0.15088 19 1PZ 0.23404 0.02236 -0.26575 -0.20428 0.01974 20 8 H 1S 0.34509 0.17955 0.06459 -0.00679 -0.28317 21 9 H 1S -0.21410 0.13320 0.35641 0.24625 -0.17846 22 10 H 1S 0.21978 -0.20575 0.29398 -0.22584 0.35485 23 11 C 1S -0.08419 -0.01213 -0.12608 -0.07144 0.09015 24 1PX -0.11268 0.16158 -0.07789 -0.13478 0.06644 25 1PY 0.02609 0.01169 0.05890 0.00922 -0.04064 26 1PZ -0.18739 0.22880 0.14049 -0.31699 -0.00111 27 12 H 1S -0.08945 0.18576 0.21365 -0.18955 -0.07001 28 13 H 1S 0.26003 -0.21537 0.05601 0.31459 -0.09410 29 14 C 1S -0.08420 0.01205 -0.12799 0.06790 0.08999 30 1PX -0.11285 -0.16171 -0.08156 0.13264 0.06635 31 1PY -0.02594 0.01169 -0.05908 0.00759 0.04057 32 1PZ -0.18730 -0.22871 0.13141 0.32081 -0.00127 33 15 H 1S 0.26001 0.21544 0.06489 -0.31291 -0.09386 34 16 H 1S -0.08946 -0.18569 0.20806 0.19551 -0.06999 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21044 0.06271 0.07374 -0.33546 2 1PX -0.10008 0.04146 0.03959 0.03184 3 1PY 0.09046 -0.25371 0.08792 0.10841 4 1PZ -0.02777 -0.03382 -0.00108 -0.12356 5 2 H 1S 0.19456 -0.24621 0.01516 0.23771 6 3 H 1S 0.14753 -0.00498 -0.05183 0.29733 7 4 C 1S -0.03588 0.16289 0.00518 -0.17667 8 1PX 0.04665 0.20939 -0.18161 0.22336 9 1PY 0.02274 0.37554 -0.14592 -0.10923 10 1PZ 0.01256 0.11412 -0.07814 0.13370 11 5 H 1S 0.06308 0.23298 -0.20699 0.23633 12 6 C 1S -0.03496 -0.16309 -0.00522 0.17669 13 1PX 0.04781 -0.20882 0.18153 -0.22346 14 1PY -0.02485 0.37561 -0.14614 -0.10901 15 1PZ 0.01320 -0.11399 0.07811 -0.13374 16 7 C 1S -0.21010 -0.06380 -0.07376 0.33552 17 1PX -0.09988 -0.04226 -0.03958 -0.03174 18 1PY -0.08897 -0.25416 0.08797 0.10842 19 1PZ -0.02790 0.03367 0.00113 0.12364 20 8 H 1S 0.19322 0.24725 -0.01516 -0.23775 21 9 H 1S 0.14745 0.00569 0.05183 -0.29741 22 10 H 1S 0.06436 -0.23264 0.20706 -0.23636 23 11 C 1S 0.34857 -0.12010 -0.38299 -0.08262 24 1PX 0.11334 -0.09644 -0.14644 -0.11218 25 1PY -0.21259 0.07781 0.03540 -0.04090 26 1PZ -0.03904 0.09921 0.08160 0.09565 27 12 H 1S -0.31161 0.19692 0.34326 0.12339 28 13 H 1S -0.30383 0.09897 0.29152 0.04697 29 14 C 1S 0.34768 0.12214 0.38319 0.08270 30 1PX 0.11279 0.09715 0.14650 0.11216 31 1PY 0.21203 0.07895 0.03538 -0.04097 32 1PZ -0.03863 -0.09949 -0.08171 -0.09569 33 15 H 1S -0.30302 -0.10078 -0.29169 -0.04706 34 16 H 1S -0.31036 -0.19873 -0.34346 -0.12347 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00303 0.98657 3 1PY -0.04082 0.00099 1.07265 4 1PZ 0.02615 -0.00583 0.04409 1.11367 5 2 H 1S 0.51185 -0.00836 -0.80243 -0.25738 0.87140 6 3 H 1S 0.50152 -0.05697 0.03792 0.83943 0.01864 7 4 C 1S 0.22970 -0.36507 0.24554 -0.19519 -0.00734 8 1PX 0.34686 -0.37470 0.30793 -0.28389 -0.00047 9 1PY -0.20233 0.30387 -0.11405 0.15874 -0.00175 10 1PZ 0.16137 -0.26891 0.14911 0.01136 -0.01338 11 5 H 1S -0.01875 0.02282 -0.01317 0.01990 -0.01618 12 6 C 1S -0.00201 0.00087 -0.01022 -0.00522 0.03734 13 1PX -0.00358 0.00119 0.01344 0.02864 -0.01422 14 1PY 0.00741 -0.02147 0.01808 -0.00649 -0.04672 15 1PZ -0.01185 0.02225 -0.00577 -0.05106 0.03171 16 7 C 1S -0.02973 -0.00342 -0.02089 0.01197 0.01047 17 1PX -0.00340 -0.05109 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-0.00458 26 27 28 29 30 26 1PZ 1.13193 27 12 H 1S -0.79043 0.87163 28 13 H 1S 0.53610 0.01489 0.87775 29 14 C 1S 0.01420 -0.00655 -0.00776 1.08738 30 1PX -0.00945 0.00771 0.00578 0.03613 1.02770 31 1PY -0.01373 0.00457 0.00801 0.02019 0.02908 32 1PZ 0.06538 0.00346 -0.00898 -0.01039 0.02910 33 15 H 1S -0.00897 0.03849 -0.02384 0.50968 0.59744 34 16 H 1S 0.00347 -0.02357 0.03853 0.50559 0.17070 31 32 33 34 31 1PY 0.99654 32 1PZ -0.01093 1.13191 33 15 H 1S 0.26788 0.53572 0.87775 34 16 H 1S 0.25604 -0.79059 0.01489 0.87162 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 0.98657 3 1PY 0.00000 0.00000 1.07265 4 1PZ 0.00000 0.00000 0.00000 1.11367 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85909 7 4 C 1S 0.00000 1.11073 8 1PX 0.00000 0.00000 1.02189 9 1PY 0.00000 0.00000 0.00000 1.00411 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01958 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S 0.00000 1.11073 13 1PX 0.00000 0.00000 1.02183 14 1PY 0.00000 0.00000 0.00000 1.00417 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01958 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 C 1S 1.08200 17 1PX 0.00000 0.98657 18 1PY 0.00000 0.00000 1.07267 19 1PZ 0.00000 0.00000 0.00000 1.11365 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85909 22 10 H 1S 0.00000 0.86539 23 11 C 1S 0.00000 0.00000 1.08739 24 1PX 0.00000 0.00000 0.00000 1.02763 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99660 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.13193 27 12 H 1S 0.00000 0.87163 28 13 H 1S 0.00000 0.00000 0.87775 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02770 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.99654 32 1PZ 0.00000 1.13191 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87162 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 0.98657 3 1PY 1.07265 4 1PZ 1.11367 5 2 H 1S 0.87140 6 3 H 1S 0.85909 7 4 C 1S 1.11073 8 1PX 1.02189 9 1PY 1.00411 10 1PZ 1.01958 11 5 H 1S 0.86539 12 6 C 1S 1.11073 13 1PX 1.02183 14 1PY 1.00417 15 1PZ 1.01958 16 7 C 1S 1.08200 17 1PX 0.98657 18 1PY 1.07267 19 1PZ 1.11365 20 8 H 1S 0.87140 21 9 H 1S 0.85909 22 10 H 1S 0.86539 23 11 C 1S 1.08739 24 1PX 1.02763 25 1PY 0.99660 26 1PZ 1.13193 27 12 H 1S 0.87163 28 13 H 1S 0.87775 29 14 C 1S 1.08738 30 1PX 1.02770 31 1PY 0.99654 32 1PZ 1.13191 33 15 H 1S 0.87775 34 16 H 1S 0.87162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156313 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865391 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871631 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871624 Mulliken charges: 1 1 C -0.254888 2 H 0.128597 3 H 0.140911 4 C -0.156305 5 H 0.134607 6 C -0.156313 7 C -0.254887 8 H 0.128596 9 H 0.140914 10 H 0.134609 11 C -0.243539 12 H 0.128369 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021698 6 C -0.021704 7 C 0.014623 11 C 0.007076 14 C 0.007084 APT charges: 1 1 C -0.254888 2 H 0.128597 3 H 0.140911 4 C -0.156305 5 H 0.134607 6 C -0.156313 7 C -0.254887 8 H 0.128596 9 H 0.140914 10 H 0.134609 11 C -0.243539 12 H 0.128369 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021698 6 C -0.021704 7 C 0.014623 11 C 0.007076 14 C 0.007084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0003 Z= 0.2494 Tot= 0.5167 N-N= 1.465310274283D+02 E-N=-2.511311416416D+02 KE=-2.116453409299D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963531 4 O -0.796566 -0.808408 5 O -0.757998 -0.774284 6 O -0.625961 -0.661278 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525330 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429126 15 O -0.416469 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228067 29 V 0.232697 -0.216054 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176969 33 V 0.242182 -0.231102 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453409299D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.189 0.007 41.015 2.546 0.001 21.043 This type of calculation cannot be archived. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:35:32 2018.