Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10864. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene E thylene IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37638 -1.41098 0.50988 H 0.06193 -1.04059 1.48071 H 0.26078 -2.48121 0.40109 C 1.2585 -0.70818 -0.28493 H 1.84354 -1.22683 -1.04397 C 1.26166 0.70291 -0.28529 H 1.84914 1.21861 -1.04446 C 0.38305 1.40988 0.50958 H 0.06635 1.04046 1.47998 H 0.27165 2.4805 0.40059 C -1.45757 -0.68801 -0.25424 H -1.29483 -1.24014 -1.17205 H -1.98656 -1.24358 0.51003 C -1.45534 0.69371 -0.25375 H -1.98156 1.2505 0.5114 H -1.29048 1.24625 -1.17087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376379 -1.410979 0.509879 2 1 0 0.061927 -1.040586 1.480706 3 1 0 0.260779 -2.481205 0.401085 4 6 0 1.258498 -0.708177 -0.284927 5 1 0 1.843538 -1.226828 -1.043965 6 6 0 1.261664 0.702913 -0.285293 7 1 0 1.849135 1.218609 -1.044464 8 6 0 0.383046 1.409880 0.509583 9 1 0 0.066350 1.040464 1.479979 10 1 0 0.271645 2.480499 0.400592 11 6 0 -1.457569 -0.688014 -0.254235 12 1 0 -1.294832 -1.240135 -1.172050 13 1 0 -1.986557 -1.243579 0.510027 14 6 0 -1.455341 0.693713 -0.253747 15 1 0 -1.981558 1.250499 0.511395 16 1 0 -1.290484 1.246250 -1.170872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.081935 1.811217 0.000000 4 C 1.379776 2.158643 2.147017 0.000000 5 H 2.144970 3.095608 2.483296 1.089683 0.000000 6 C 2.425813 2.756431 3.407564 1.411094 2.153616 7 H 3.391125 3.830739 4.277980 2.153660 2.445443 8 C 2.820867 2.655368 3.894517 2.425660 3.390985 9 H 2.654578 2.081055 3.688356 2.755695 3.830053 10 H 3.894421 3.688993 4.961716 3.407561 4.278068 11 C 2.114217 2.333066 2.568598 2.716315 3.436757 12 H 2.377187 2.986257 2.536717 2.754898 3.141011 13 H 2.368858 2.275898 2.567899 3.383635 4.133376 14 C 2.892758 2.884133 3.667966 3.054700 3.898144 15 H 3.555747 3.219389 4.354981 3.868915 4.815356 16 H 3.558683 3.753598 4.332596 3.331965 3.994285 6 7 8 9 10 6 C 0.000000 7 H 1.089681 0.000000 8 C 1.379710 2.145009 0.000000 9 H 2.158449 3.095621 1.085557 0.000000 10 H 2.147181 2.483753 1.081903 1.811332 0.000000 11 C 3.054484 3.897944 2.893517 2.884001 3.668577 12 H 3.331283 3.993273 3.558896 3.753293 4.332455 13 H 3.869406 4.815739 3.557508 3.220572 4.356628 14 C 2.717204 3.438068 2.115475 2.332721 2.569678 15 H 3.384236 4.134722 2.369970 2.275126 2.569455 16 H 2.755526 3.142284 2.377269 2.985022 2.536359 11 12 13 14 15 11 C 0.000000 12 H 1.083377 0.000000 13 H 1.082856 1.818757 0.000000 14 C 1.381729 2.146814 2.149102 0.000000 15 H 2.149090 3.083640 2.494083 1.082754 0.000000 16 H 2.146979 2.486389 3.083697 1.083325 1.818687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3985873 3.8664265 2.4555833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.711253232169 -2.666363889253 0.963531670910 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 0.117025070231 -1.966422557715 2.798128823321 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 0.492800891208 -4.688797929547 0.757940806008 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 2.378216558784 -1.338260583609 -0.538433997865 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 3.483781935568 -2.318368932156 -1.972807942318 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 2.384199431721 1.328313065245 -0.539125637629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.494358732733 2.302837273070 -1.973750915658 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 C8 Shell 8 SP 6 bf 17 - 20 0.723852036297 2.664287080233 0.962972311974 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 H9 Shell 9 S 6 bf 21 - 21 0.125383328917 1.966192011127 2.796754992422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.513334655368 4.687463782897 0.757009171025 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 -2.754406229784 -1.300158035591 -0.480434523394 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 -2.446877868097 -2.343515517806 -2.214853514049 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 -3.754048677367 -2.350023734608 0.963811350377 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 -2.750195919960 1.310927584822 -0.479512337041 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 -3.744601936429 2.363100639447 0.966396495727 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 -2.438661338871 2.355071193109 -2.212627416664 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 144.0457200957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860263644 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 1 1 C 1S 0.34941 -0.08878 0.47067 0.36864 -0.04136 2 1PX 0.04170 -0.11789 0.05615 -0.05861 -0.16485 3 1PY 0.09834 -0.03954 -0.01124 -0.08484 -0.02276 4 1PZ -0.05789 0.03538 -0.05759 0.12104 0.05056 5 2 H 1S 0.16149 -0.00757 0.17524 0.23626 0.03384 6 3 H 1S 0.12149 -0.01607 0.22684 0.21650 0.00734 7 4 C 1S 0.42085 -0.30369 0.28807 -0.26964 -0.18314 8 1PX -0.08903 -0.01613 -0.08355 -0.15033 -0.01576 9 1PY 0.06869 -0.06960 -0.20446 -0.20358 0.12112 10 1PZ 0.05896 -0.01152 0.06472 0.17743 -0.00880 11 5 H 1S 0.13877 -0.12349 0.13529 -0.18308 -0.11903 12 6 C 1S 0.42079 -0.30428 -0.28763 -0.26952 0.18314 13 1PX -0.08928 -0.01563 0.08264 -0.14944 0.01633 14 1PY -0.06832 0.06925 -0.20489 0.20441 0.12110 15 1PZ 0.05902 -0.01170 -0.06470 0.17737 0.00862 16 7 H 1S 0.13873 -0.12376 -0.13507 -0.18302 0.11910 17 8 C 1S 0.34926 -0.08984 -0.47050 0.36879 0.04132 18 1PX 0.04125 -0.11771 -0.05592 -0.05828 0.16463 19 1PY -0.09858 0.04009 -0.01093 0.08510 -0.02338 20 1PZ -0.05784 0.03556 0.05757 0.12094 -0.05080 21 9 H 1S 0.16150 -0.00792 -0.17524 0.23628 -0.03408 22 10 H 1S 0.12139 -0.01654 -0.22674 0.21658 -0.00731 23 11 C 1S 0.27708 0.50631 0.11874 -0.12792 0.40902 24 1PX 0.04605 -0.04461 0.03275 0.05722 -0.03750 25 1PY 0.06273 0.14403 -0.08542 -0.08330 -0.27836 26 1PZ 0.01258 -0.00505 0.01094 0.06219 -0.00335 27 12 H 1S 0.11895 0.19671 0.08182 -0.05939 0.27195 28 13 H 1S 0.11321 0.21076 0.07908 -0.01900 0.28971 29 14 C 1S 0.27696 0.50610 -0.11990 -0.12803 -0.40902 30 1PX 0.04581 -0.04508 -0.03288 0.05750 0.03640 31 1PY -0.06297 -0.14402 -0.08489 0.08298 -0.27856 32 1PZ 0.01251 -0.00515 -0.01089 0.06215 0.00305 33 15 H 1S 0.11316 0.21062 -0.07953 -0.01908 -0.28975 34 16 H 1S 0.11889 0.19655 -0.08232 -0.05937 -0.27199 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 1 1 C 1S 0.23978 -0.06006 -0.00937 -0.00419 -0.02890 2 1PX -0.15012 -0.01478 -0.08329 -0.24099 0.00957 3 1PY -0.11886 0.34626 -0.09845 -0.04773 0.04772 4 1PZ 0.25319 0.15527 0.15877 0.30681 -0.14837 5 2 H 1S 0.24405 0.14797 0.10456 0.23685 -0.10591 6 3 H 1S 0.18738 -0.26312 0.05758 0.03529 -0.03296 7 4 C 1S -0.28058 -0.00132 0.02517 -0.01995 0.01958 8 1PX -0.06996 -0.12965 0.20780 0.18701 -0.13985 9 1PY 0.16683 0.29752 0.03753 0.28573 0.05547 10 1PZ 0.11736 0.23164 -0.13235 -0.16013 0.07028 11 5 H 1S -0.25955 -0.24393 0.13841 0.04713 -0.10189 12 6 C 1S 0.28065 -0.00140 0.02490 -0.01988 0.01998 13 1PX 0.07092 -0.13099 0.20747 0.18570 -0.14073 14 1PY 0.16643 -0.29688 -0.03868 -0.28661 -0.05480 15 1PZ -0.11743 0.23181 -0.13213 -0.16009 0.07137 16 7 H 1S 0.25964 -0.24399 0.13807 0.04722 -0.10247 17 8 C 1S -0.23981 -0.06007 -0.00904 -0.00423 -0.02866 18 1PX 0.14968 -0.01624 -0.08285 -0.24084 0.00991 19 1PY -0.11958 -0.34620 0.09892 0.04872 -0.05049 20 1PZ -0.25293 0.15541 0.15903 0.30677 -0.14745 21 9 H 1S -0.24386 0.14810 0.10484 0.23682 -0.10469 22 10 H 1S -0.18747 -0.26313 0.05778 0.03527 -0.03492 23 11 C 1S -0.14374 -0.01024 -0.00297 -0.02070 -0.02214 24 1PX 0.03189 0.00581 -0.20043 0.10949 -0.11666 25 1PY 0.09353 0.09556 -0.04452 -0.19098 -0.56118 26 1PZ 0.05003 0.13620 0.42609 -0.22200 0.02957 27 12 H 1S -0.12485 -0.11898 -0.24204 0.19873 0.17009 28 13 H 1S -0.07747 0.02114 0.28220 -0.07443 0.25515 29 14 C 1S 0.14375 -0.01047 -0.00311 -0.02078 -0.02202 30 1PX -0.03173 0.00551 -0.20012 0.11025 -0.11474 31 1PY 0.09373 -0.09581 0.04476 0.19075 0.56157 32 1PZ -0.04938 0.13620 0.42623 -0.22203 0.03029 33 15 H 1S 0.07779 0.02108 0.28212 -0.07462 0.25532 34 16 H 1S 0.12454 -0.11919 -0.24215 0.19881 0.17001 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 1 1 C 1S 0.05065 -0.00803 0.05256 -0.00576 -0.01051 2 1PX 0.08841 0.31109 0.11928 -0.07383 -0.10591 3 1PY 0.48465 0.04599 -0.01049 0.33015 0.05695 4 1PZ 0.11719 0.23168 -0.29057 0.03777 0.23659 5 2 H 1S 0.18638 0.09497 -0.19863 0.15877 0.18440 6 3 H 1S -0.34743 -0.08597 0.05202 -0.26982 -0.06243 7 4 C 1S 0.06376 0.02432 -0.06525 -0.04690 0.02027 8 1PX -0.14322 0.28876 -0.24600 -0.04285 0.14702 9 1PY 0.00467 -0.18582 0.02223 -0.38704 0.00526 10 1PZ 0.20147 0.27256 0.21140 -0.19869 -0.13759 11 5 H 1S -0.12724 0.05932 -0.27138 0.22288 0.16176 12 6 C 1S -0.06357 0.02181 0.06591 -0.04703 -0.02028 13 1PX 0.14229 0.28058 0.25638 -0.04172 -0.14714 14 1PY 0.00343 0.18367 0.02852 0.38710 0.00554 15 1PZ -0.20119 0.27971 -0.20204 -0.19821 0.13751 16 7 H 1S 0.12662 0.04957 0.27391 0.22212 -0.16196 17 8 C 1S -0.05078 -0.00601 -0.05280 -0.00568 0.01051 18 1PX -0.08636 0.31461 -0.10828 -0.07478 0.10605 19 1PY 0.48476 -0.04682 -0.01226 -0.32961 0.05679 20 1PZ -0.11812 0.22079 0.29888 0.03707 -0.23668 21 9 H 1S -0.18702 0.08752 0.20232 0.15828 -0.18446 22 10 H 1S 0.34728 -0.08394 -0.05557 -0.26954 0.06267 23 11 C 1S 0.02227 0.01003 0.00126 -0.00351 -0.00034 24 1PX -0.00057 -0.30540 0.11406 0.16821 0.15878 25 1PY -0.00509 -0.03359 -0.00261 -0.10886 0.00075 26 1PZ 0.04563 -0.18502 -0.27293 0.04951 -0.37580 27 12 H 1S -0.02406 0.08834 0.20131 0.03113 0.27955 28 13 H 1S 0.03567 0.02866 -0.20490 0.00894 -0.28244 29 14 C 1S -0.02239 0.01006 -0.00092 -0.00363 0.00033 30 1PX -0.00007 -0.30082 -0.12421 0.16871 -0.15847 31 1PY -0.00195 0.03478 -0.00103 0.10823 0.00118 32 1PZ -0.04530 -0.19418 0.26637 0.04912 0.37587 33 15 H 1S -0.03421 0.02127 0.20575 0.00866 0.28247 34 16 H 1S 0.02493 0.09508 -0.19803 0.03144 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03068 0.09826 1 1 C 1S 0.05594 -0.04661 -0.08129 -0.01863 -0.04937 2 1PX -0.46591 0.05240 0.47954 -0.02767 0.34807 3 1PY 0.15941 -0.04427 -0.14557 -0.00714 -0.09897 4 1PZ -0.26562 -0.03266 0.28359 -0.01994 0.17999 5 2 H 1S 0.00299 -0.09724 0.01248 -0.07273 0.01738 6 3 H 1S -0.04096 0.01024 0.00715 -0.00184 -0.02125 7 4 C 1S 0.00071 0.00636 -0.00434 0.01674 -0.05370 8 1PX -0.19361 0.34921 -0.23054 0.34239 -0.30373 9 1PY 0.03486 -0.02379 0.04785 -0.00973 0.00356 10 1PZ -0.24290 0.30580 -0.21049 0.29132 -0.29863 11 5 H 1S 0.05345 -0.00863 -0.03349 -0.01114 0.00096 12 6 C 1S -0.00029 0.00631 -0.00415 -0.01674 0.05359 13 1PX 0.21943 0.33382 -0.22740 -0.34479 0.30376 14 1PY 0.03557 0.01976 -0.04682 -0.00875 0.00221 15 1PZ 0.26506 0.28688 -0.20763 -0.29349 0.29847 16 7 H 1S -0.05394 -0.00469 -0.03361 0.01076 -0.00101 17 8 C 1S -0.05900 -0.04230 -0.08125 0.01776 0.04911 18 1PX 0.46956 0.01808 0.48017 0.03289 -0.34791 19 1PY 0.16031 0.03234 0.14367 -0.00568 -0.09735 20 1PZ 0.26276 -0.05226 0.28363 0.02317 -0.17980 21 9 H 1S -0.01026 -0.09672 0.01159 0.07276 -0.01730 22 10 H 1S 0.04157 0.00727 0.00706 0.00184 0.02127 23 11 C 1S -0.02277 0.07612 0.04499 0.07047 0.05860 24 1PX 0.23528 0.46862 0.21106 0.48813 0.34848 25 1PY 0.01854 -0.10167 -0.04216 -0.07149 -0.05702 26 1PZ 0.11570 0.18174 0.08975 0.19760 0.14665 27 12 H 1S -0.07476 0.02623 0.04289 -0.03106 -0.00191 28 13 H 1S -0.05185 0.01204 0.04886 -0.04289 0.00080 29 14 C 1S 0.02835 0.07402 0.04567 -0.06975 -0.05835 30 1PX -0.20008 0.48544 0.21694 -0.48626 -0.34835 31 1PY 0.02678 0.09817 0.04213 -0.06908 -0.05555 32 1PZ -0.10213 0.18974 0.09192 -0.19659 -0.14635 33 15 H 1S 0.05236 0.00812 0.04821 0.04324 -0.00077 34 16 H 1S 0.07652 0.02078 0.04259 0.03150 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20972 0.21009 0.21629 1 1 C 1S 0.03956 -0.14403 -0.02906 -0.01894 0.14578 2 1PX 0.13055 -0.22036 -0.00094 -0.00928 0.11033 3 1PY 0.22582 -0.08875 0.00252 -0.03992 0.40419 4 1PZ -0.02704 0.31204 -0.00542 -0.01835 0.08004 5 2 H 1S -0.07522 -0.20602 0.01919 0.03882 -0.28654 6 3 H 1S 0.24709 0.04571 0.02706 -0.02799 0.29830 7 4 C 1S 0.14332 0.07225 -0.00650 0.02410 -0.24282 8 1PX 0.05842 -0.29693 0.00665 -0.00113 0.07273 9 1PY 0.56915 -0.06134 -0.03684 -0.01751 0.15010 10 1PZ -0.04750 0.29523 0.00624 0.00461 -0.06979 11 5 H 1S 0.11080 0.31086 -0.01437 -0.02095 0.16645 12 6 C 1S -0.14352 0.07187 0.00590 0.02402 -0.24120 13 1PX -0.05562 -0.29635 -0.00661 -0.00117 0.07192 14 1PY 0.56930 0.06316 -0.03720 0.01691 -0.15135 15 1PZ 0.04707 0.29519 -0.00645 0.00450 -0.06977 16 7 H 1S -0.11085 0.31082 0.01470 -0.02056 0.16560 17 8 C 1S -0.03949 -0.14391 0.02944 -0.01829 0.14506 18 1PX -0.12932 -0.21989 0.00122 -0.00905 0.10835 19 1PY 0.22606 0.08976 0.00137 0.03992 -0.40388 20 1PZ 0.02687 0.31175 0.00565 -0.01821 0.07967 21 9 H 1S 0.07527 -0.20584 -0.01999 0.03830 -0.28554 22 10 H 1S -0.24682 0.04550 -0.02616 -0.02843 0.29812 23 11 C 1S 0.01086 0.00310 0.20518 -0.02332 0.01617 24 1PX 0.00025 0.01148 0.06775 0.17313 0.00035 25 1PY 0.02359 -0.00176 0.62726 0.02653 -0.01645 26 1PZ 0.00047 -0.00453 0.02976 -0.39922 -0.04770 27 12 H 1S 0.00328 -0.00742 0.16999 -0.36440 -0.06341 28 13 H 1S 0.00910 0.00544 0.16209 0.41413 0.02779 29 14 C 1S -0.01090 0.00308 -0.20505 -0.02647 0.01627 30 1PX -0.00018 0.01137 -0.06853 0.17133 0.00058 31 1PY 0.02358 0.00196 0.62766 -0.01604 0.01598 32 1PZ -0.00049 -0.00456 -0.02234 -0.39932 -0.04758 33 15 H 1S -0.00903 0.00535 -0.16889 0.41063 0.02799 34 16 H 1S -0.00328 -0.00754 -0.16343 -0.36712 -0.06319 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S 0.21317 -0.16719 0.39969 0.00793 -0.18676 2 1PX 0.23197 0.01926 -0.04608 0.01085 0.05108 3 1PY 0.03803 -0.11508 -0.14287 -0.01513 0.36973 4 1PZ -0.34144 -0.15129 0.14489 0.01108 0.00846 5 2 H 1S 0.20165 0.31414 -0.32117 0.00332 0.02418 6 3 H 1S -0.14863 -0.00047 -0.38462 0.00035 0.43440 7 4 C 1S -0.35197 0.33986 -0.00567 0.07361 -0.15053 8 1PX 0.24860 0.13162 0.05853 0.04247 0.07807 9 1PY 0.03065 0.05535 0.03324 -0.00499 -0.28539 10 1PZ -0.17382 -0.15549 -0.08080 -0.07034 -0.10178 11 5 H 1S 0.04817 -0.39920 -0.05237 -0.11412 -0.11128 12 6 C 1S 0.35221 -0.34095 -0.00677 -0.07370 0.15243 13 1PX -0.24870 -0.13138 0.05809 -0.04269 -0.07905 14 1PY 0.03199 0.05534 -0.03306 -0.00482 -0.28354 15 1PZ 0.17422 0.15554 -0.08031 0.07049 0.10132 16 7 H 1S -0.04800 0.40028 -0.05134 0.11439 0.10897 17 8 C 1S -0.21331 0.16694 0.39965 -0.00849 0.18648 18 1PX -0.23203 -0.01932 -0.04566 -0.01070 -0.05047 19 1PY 0.03960 -0.11644 0.14248 -0.01516 0.36985 20 1PZ 0.34160 0.15089 0.14478 -0.01128 -0.00725 21 9 H 1S -0.20157 -0.31415 -0.32136 -0.00279 -0.02506 22 10 H 1S 0.14822 0.00194 -0.38422 0.00012 -0.43413 23 11 C 1S 0.00715 -0.08899 0.09918 0.47125 -0.02689 24 1PX -0.01917 0.03844 -0.02270 -0.13204 -0.00501 25 1PY 0.00767 -0.02391 -0.06763 0.03097 -0.04044 26 1PZ -0.00277 -0.01440 -0.01951 0.06199 0.02906 27 12 H 1S -0.00444 0.03601 -0.10329 -0.25369 0.01883 28 13 H 1S -0.00312 0.07155 -0.07823 -0.40796 -0.02318 29 14 C 1S -0.00703 0.08893 0.09907 -0.47036 0.02722 30 1PX 0.01917 -0.03853 -0.02227 0.13192 0.00484 31 1PY 0.00767 -0.02381 0.06809 0.03123 -0.04018 32 1PZ 0.00275 0.01458 -0.01954 -0.06261 -0.02914 33 15 H 1S 0.00304 -0.07162 -0.07814 0.40747 0.02288 34 16 H 1S 0.00429 -0.03583 -0.10351 0.25236 -0.01915 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09185 0.00151 0.10229 0.31123 2 1PX 0.12647 0.00457 -0.04611 -0.02302 3 1PY -0.14249 0.02434 0.01146 0.08943 4 1PZ -0.22874 0.01059 0.05710 0.17323 5 2 H 1S 0.17211 -0.01631 -0.12890 -0.38363 6 3 H 1S -0.19799 0.02411 -0.06189 -0.10410 7 4 C 1S -0.29881 -0.01259 0.01773 0.06272 8 1PX -0.06749 0.01038 0.03896 0.19775 9 1PY 0.24286 -0.02377 -0.01504 -0.05240 10 1PZ 0.12817 -0.01410 -0.02924 -0.26117 11 5 H 1S 0.39645 -0.01109 -0.05196 -0.28358 12 6 C 1S -0.29763 0.01268 0.01724 -0.06292 13 1PX -0.06866 -0.01033 0.03804 -0.19834 14 1PY -0.24404 -0.02366 0.01475 -0.05159 15 1PZ 0.12819 0.01400 -0.02797 0.26156 16 7 H 1S 0.39627 0.01089 -0.05045 0.28413 17 8 C 1S 0.09305 -0.00095 0.10099 -0.31205 18 1PX 0.12688 -0.00470 -0.04617 0.02389 19 1PY 0.14389 0.02444 -0.01107 0.08982 20 1PZ -0.22882 -0.01030 0.05657 -0.17382 21 9 H 1S 0.17195 0.01573 -0.12758 0.38488 22 10 H 1S -0.20042 -0.02459 -0.06133 0.10425 23 11 C 1S -0.04496 0.10686 -0.35899 -0.06417 24 1PX 0.00380 0.16414 0.05231 -0.01045 25 1PY 0.03304 0.00575 0.27268 0.01574 26 1PZ 0.00757 -0.45087 0.04864 -0.00111 27 12 H 1S 0.04552 -0.42538 0.37480 0.05613 28 13 H 1S 0.04063 0.27156 0.33040 0.05530 29 14 C 1S -0.04497 -0.10825 -0.35948 0.06542 30 1PX 0.00371 -0.16402 0.05224 0.01033 31 1PY -0.03321 0.00486 -0.27328 0.01667 32 1PZ 0.00731 0.45143 0.04633 0.00096 33 15 H 1S 0.04085 -0.27066 0.33253 -0.05650 34 16 H 1S 0.04547 0.42719 0.37370 -0.05743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03128 0.98512 3 1PY -0.03040 -0.00271 1.08814 4 1PZ 0.03543 -0.02432 0.04799 1.07110 5 2 H 1S 0.55216 -0.24599 0.30691 0.70783 0.85080 6 3 H 1S 0.55283 -0.07432 -0.80662 -0.10562 -0.00634 7 4 C 1S 0.29852 0.33459 0.25543 -0.27034 0.00167 8 1PX -0.36470 0.19507 -0.34469 0.51691 0.02998 9 1PY -0.23799 -0.30710 -0.06513 0.17965 0.00600 10 1PZ 0.25168 0.62800 0.12645 0.07680 0.00069 11 5 H 1S -0.01270 -0.01421 -0.00698 0.02010 0.07759 12 6 C 1S -0.00276 -0.00243 -0.01311 -0.00889 -0.01651 13 1PX -0.00706 0.00220 -0.01871 -0.01476 -0.03877 14 1PY 0.00750 0.02569 0.01553 -0.00066 0.01716 15 1PZ -0.01579 -0.02080 -0.00110 -0.01485 -0.03439 16 7 H 1S 0.03981 0.05917 0.02656 -0.02002 0.00758 17 8 C 1S -0.03373 0.04123 -0.02951 0.01845 0.00452 18 1PX 0.04152 -0.22935 0.07279 -0.12805 -0.00092 19 1PY 0.02937 -0.07166 0.02694 -0.04428 -0.01638 20 1PZ 0.01855 -0.12788 0.04485 -0.11504 0.00239 21 9 H 1S 0.00453 -0.00081 0.01641 0.00244 0.04879 22 10 H 1S 0.01341 -0.01318 0.00997 -0.00218 0.00059 23 11 C 1S 0.01380 -0.10903 0.04853 -0.06674 0.00529 24 1PX 0.13459 -0.39916 0.14981 -0.22177 0.02219 25 1PY -0.01974 0.08659 -0.01780 0.05037 0.00132 26 1PZ 0.04815 -0.17381 0.05839 -0.09427 0.01230 27 12 H 1S 0.00665 -0.01384 0.00273 -0.01077 0.00108 28 13 H 1S -0.00042 -0.02495 0.00045 -0.01254 0.00604 29 14 C 1S -0.00426 -0.00868 -0.00407 -0.01253 -0.00851 30 1PX -0.03246 0.00855 -0.00736 -0.01818 -0.05389 31 1PY -0.00085 -0.02251 0.01024 -0.01452 -0.00724 32 1PZ -0.01400 0.00304 -0.00282 -0.00977 -0.01926 33 15 H 1S 0.00896 -0.03429 0.01421 -0.02075 0.00585 34 16 H 1S 0.00883 -0.03339 0.01348 -0.01841 0.00252 6 7 8 9 10 6 3 H 1S 0.86536 7 4 C 1S -0.01343 1.10056 8 1PX 0.01606 0.05273 1.00944 9 1PY 0.00246 -0.02911 -0.02696 0.99322 10 1PZ -0.00263 -0.03457 -0.00515 0.02307 1.05076 11 5 H 1S -0.01993 0.56717 0.42465 -0.38108 -0.56413 12 6 C 1S 0.04892 0.28490 0.01760 0.48753 0.03075 13 1PX 0.00293 0.01546 0.36973 0.01133 0.24232 14 1PY -0.06705 -0.48761 -0.01582 -0.64803 -0.01692 15 1PZ 0.00972 0.03103 0.24237 0.01623 0.31135 16 7 H 1S -0.01274 -0.01954 -0.00768 -0.01993 -0.00999 17 8 C 1S 0.01342 -0.00276 -0.00711 -0.00748 -0.01581 18 1PX -0.01327 -0.00238 0.00222 -0.02561 -0.02077 19 1PY -0.00993 0.01312 0.01879 0.01555 0.00118 20 1PZ -0.00218 -0.00891 -0.01478 0.00074 -0.01489 21 9 H 1S 0.00059 -0.01654 -0.03885 -0.01702 -0.03437 22 10 H 1S 0.00220 0.04892 0.00325 0.06705 0.00972 23 11 C 1S -0.00499 -0.00181 0.02102 -0.00433 0.02369 24 1PX -0.00256 -0.00219 -0.00780 -0.00042 -0.01329 25 1PY -0.00105 0.00068 -0.02386 0.00604 -0.02094 26 1PZ -0.00026 0.00572 0.00272 -0.00784 0.00326 27 12 H 1S 0.00617 0.00072 0.02823 -0.00434 0.02077 28 13 H 1S 0.00681 0.00802 0.03167 -0.00802 0.03359 29 14 C 1S 0.00905 -0.00624 0.03928 -0.00586 0.02945 30 1PX -0.00547 -0.01331 0.21639 -0.02366 0.17272 31 1PY -0.01367 -0.00009 0.02890 -0.00579 0.02430 32 1PZ -0.00215 -0.00548 0.08634 -0.01126 0.06746 33 15 H 1S -0.00197 0.00203 -0.00864 0.00214 -0.00718 34 16 H 1S -0.00233 0.00161 -0.00246 -0.00098 -0.00102 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01953 1.10054 13 1PX -0.00761 0.05279 1.00969 14 1PY 0.01995 0.02885 0.02688 0.99293 15 1PZ -0.01001 -0.03468 -0.00532 -0.02303 1.05066 16 7 H 1S -0.01511 0.56719 0.42641 0.37891 -0.56423 17 8 C 1S 0.03983 0.29858 -0.36337 0.23980 0.25188 18 1PX 0.05903 0.33326 0.19837 0.30607 0.62737 19 1PY -0.02682 -0.25697 0.34357 -0.06811 -0.12922 20 1PZ -0.02001 -0.27046 0.51628 -0.18204 0.07687 21 9 H 1S 0.00759 0.00167 0.02988 -0.00615 0.00066 22 10 H 1S -0.01275 -0.01344 0.01602 -0.00257 -0.00269 23 11 C 1S 0.00421 -0.00626 0.03936 0.00570 0.02948 24 1PX 0.02528 -0.01332 0.21589 0.02268 0.17223 25 1PY -0.00147 0.00015 -0.02975 -0.00576 -0.02495 26 1PZ 0.00862 -0.00550 0.08625 0.01090 0.06734 27 12 H 1S 0.00670 0.00161 -0.00248 0.00099 -0.00104 28 13 H 1S 0.00015 0.00204 -0.00866 -0.00210 -0.00719 29 14 C 1S 0.00346 -0.00182 0.02102 0.00424 0.02365 30 1PX 0.00331 -0.00221 -0.00762 0.00054 -0.01312 31 1PY 0.00006 -0.00069 0.02392 0.00593 0.02097 32 1PZ 0.00160 0.00570 0.00271 0.00783 0.00322 33 15 H 1S 0.00246 0.00799 0.03156 0.00786 0.03344 34 16 H 1S 0.00308 0.00072 0.02824 0.00423 0.02078 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12398 18 1PX -0.01416 -0.03109 0.98527 19 1PY 0.00706 0.03060 0.00315 1.08809 20 1PZ 0.02013 0.03547 -0.02447 -0.04788 1.07119 21 9 H 1S 0.07760 0.55217 -0.24767 -0.30598 0.70763 22 10 H 1S -0.01991 0.55292 -0.07106 0.80683 -0.10572 23 11 C 1S 0.00347 -0.00428 -0.00868 0.00409 -0.01255 24 1PX 0.00330 -0.03243 0.00879 0.00741 -0.01814 25 1PY -0.00007 0.00098 0.02250 0.01010 0.01459 26 1PZ 0.00161 -0.01397 0.00304 0.00282 -0.00981 27 12 H 1S 0.00308 0.00880 -0.03341 -0.01332 -0.01841 28 13 H 1S 0.00247 0.00897 -0.03449 -0.01412 -0.02083 29 14 C 1S 0.00420 0.01362 -0.10887 -0.04792 -0.06656 30 1PX 0.02530 0.13431 -0.40012 -0.14814 -0.22192 31 1PY 0.00137 0.01911 -0.08497 -0.01686 -0.04942 32 1PZ 0.00859 0.04791 -0.17378 -0.05750 -0.09422 33 15 H 1S 0.00014 -0.00045 -0.02485 -0.00034 -0.01253 34 16 H 1S 0.00670 0.00669 -0.01396 -0.00269 -0.01084 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00636 0.86532 23 11 C 1S -0.00850 0.00902 1.11900 24 1PX -0.05376 -0.00538 -0.01118 1.02285 25 1PY 0.00745 0.01365 -0.05836 0.00969 1.02270 26 1PZ -0.01923 -0.00212 -0.00608 -0.03905 0.00820 27 12 H 1S 0.00253 -0.00232 0.55440 0.14373 -0.39645 28 13 H 1S 0.00585 -0.00198 0.55471 -0.38482 -0.39819 29 14 C 1S 0.00534 -0.00497 0.30561 0.07467 0.49423 30 1PX 0.02230 -0.00257 0.07330 0.66178 -0.05411 31 1PY -0.00137 0.00106 -0.49444 0.04947 -0.64638 32 1PZ 0.01241 -0.00023 0.03015 0.22475 -0.02083 33 15 H 1S 0.00614 0.00681 -0.00971 -0.01898 -0.01498 34 16 H 1S 0.00101 0.00621 -0.00746 -0.01684 -0.01201 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69532 0.85616 28 13 H 1S 0.59482 -0.01058 0.86254 29 14 C 1S 0.03044 -0.00744 -0.00972 1.11901 30 1PX 0.22491 -0.01684 -0.01906 -0.01103 1.02287 31 1PY 0.01937 0.01204 0.01504 0.05839 -0.00959 32 1PZ 0.19361 0.00265 -0.01898 -0.00606 -0.03899 33 15 H 1S -0.01896 0.07694 -0.02606 0.55475 -0.38292 34 16 H 1S 0.00265 -0.02617 0.07692 0.55447 0.14519 31 32 33 34 31 1PY 1.02280 32 1PZ -0.00810 1.11577 33 15 H 1S 0.39906 0.59546 0.86256 34 16 H 1S 0.39662 -0.69486 -0.01057 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98512 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07110 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 0.86536 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00944 9 1PY 0.00000 0.00000 0.00000 0.99322 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1.10054 13 1PX 0.00000 0.00000 1.00969 14 1PY 0.00000 0.00000 0.00000 0.99293 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 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 0.85078 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1.11569 27 12 H 1S 0.00000 0.85616 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02280 32 1PZ 0.00000 1.11577 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98512 3 1PY 1.08814 4 1PZ 1.07110 5 2 H 1S 0.85080 6 3 H 1S 0.86536 7 4 C 1S 1.10056 8 1PX 1.00944 9 1PY 0.99322 10 1PZ 1.05076 11 5 H 1S 0.86250 12 6 C 1S 1.10054 13 1PX 1.00969 14 1PY 0.99293 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98527 19 1PY 1.08809 20 1PZ 1.07119 21 9 H 1S 0.85078 22 10 H 1S 0.86532 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02270 26 1PZ 1.11569 27 12 H 1S 0.85616 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02280 32 1PZ 1.11577 33 15 H 1S 0.86256 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850803 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268521 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865320 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856159 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280447 0.000000 0.000000 15 H 0.000000 0.000000 0.862563 0.000000 16 H 0.000000 0.000000 0.000000 0.856127 Mulliken charges: 1 1 C -0.268333 2 H 0.149197 3 H 0.134642 4 C -0.153992 5 H 0.137497 6 C -0.153826 7 H 0.137500 8 C -0.268521 9 H 0.149224 10 H 0.134680 11 C -0.280230 12 H 0.143841 13 H 0.137458 14 C -0.280447 15 H 0.137437 16 H 0.143873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015506 4 C -0.016495 6 C -0.016326 8 C 0.015383 11 C 0.001069 14 C 0.000863 APT charges: 1 1 C -0.268333 2 H 0.149197 3 H 0.134642 4 C -0.153992 5 H 0.137497 6 C -0.153826 7 H 0.137500 8 C -0.268521 9 H 0.149224 10 H 0.134680 11 C -0.280230 12 H 0.143841 13 H 0.137458 14 C -0.280447 15 H 0.137437 16 H 0.143873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015506 4 C -0.016495 6 C -0.016326 8 C 0.015383 11 C 0.001069 14 C 0.000863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0002 Z= 0.1478 Tot= 0.5513 N-N= 1.440457200957D+02 E-N=-2.461416000447D+02 KE=-2.102699476983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057643 -1.075188 2 O -0.952657 -0.971428 3 O -0.926232 -0.941269 4 O -0.805965 -0.818320 5 O -0.751835 -0.777570 6 O -0.656495 -0.680198 7 O -0.619255 -0.613080 8 O -0.588241 -0.586480 9 O -0.530477 -0.499583 10 O -0.512352 -0.489816 11 O -0.501765 -0.505170 12 O -0.462277 -0.453822 13 O -0.461038 -0.480569 14 O -0.440216 -0.447711 15 O -0.429239 -0.457713 16 O -0.327549 -0.360850 17 O -0.325328 -0.354730 18 V 0.017309 -0.260079 19 V 0.030681 -0.254559 20 V 0.098257 -0.218330 21 V 0.184947 -0.168053 22 V 0.193660 -0.188155 23 V 0.209716 -0.151709 24 V 0.210094 -0.237068 25 V 0.216293 -0.211579 26 V 0.218227 -0.178864 27 V 0.224914 -0.243728 28 V 0.229012 -0.244547 29 V 0.234959 -0.245861 30 V 0.238251 -0.189011 31 V 0.239727 -0.207075 32 V 0.244455 -0.201747 33 V 0.244622 -0.228605 34 V 0.249268 -0.209634 Total kinetic energy from orbitals=-2.102699476983D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.460 0.005 60.158 -7.650 0.021 24.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055244 0.000012272 0.000038946 2 1 -0.000007440 0.000011206 -0.000044939 3 1 -0.000016523 -0.000002897 -0.000002895 4 6 0.000004752 -0.000040685 -0.000012179 5 1 -0.000004240 -0.000006080 -0.000001906 6 6 0.000023238 0.000053307 0.000038123 7 1 -0.000012293 0.000005403 -0.000003288 8 6 0.000002862 -0.000034721 0.000002765 9 1 0.000007741 0.000017287 0.000004981 10 1 0.000000978 -0.000006603 0.000000044 11 6 -0.000073247 -0.000003607 -0.000019437 12 1 0.000004232 0.000005016 0.000011337 13 1 0.000018423 0.000018987 -0.000005230 14 6 0.000000022 -0.000014265 -0.000017493 15 1 0.000000640 0.000000065 0.000013242 16 1 -0.000004390 -0.000014686 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073247 RMS 0.000022055 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 0.332515 -1.406026 0.509595 2 1 0 0.048655 -1.044462 1.493938 3 1 0 0.229006 -2.477953 0.401884 4 6 0 1.233567 -0.702290 -0.282922 5 1 0 1.822200 -1.229443 -1.033024 6 6 0 1.236702 0.697115 -0.283285 7 1 0 1.827795 1.221298 -1.033534 8 6 0 0.339184 1.405102 0.509319 9 1 0 0.053103 1.044369 1.493238 10 1 0 0.239839 2.477363 0.401388 11 6 0 -1.467977 -0.695302 -0.243477 12 1 0 -1.331425 -1.237409 -1.172037 13 1 0 -2.023386 -1.240831 0.509917 14 6 0 -1.465736 0.701025 -0.243008 15 1 0 -2.018352 1.247905 0.511302 16 1 0 -1.327110 1.243652 -1.170885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086386 0.000000 3 H 1.082286 1.811078 0.000000 4 C 1.391123 2.162945 2.151995 0.000000 5 H 2.151747 3.092768 2.481129 1.089510 0.000000 6 C 2.422687 2.757366 3.400877 1.399408 2.148613 7 H 3.394103 3.832378 4.277968 2.148654 2.450747 8 C 2.811136 2.655983 3.886103 2.422533 3.393962 9 H 2.655195 2.088836 3.691713 2.756639 3.831700 10 H 3.886001 3.692353 4.955327 3.400877 4.278061 11 C 2.077021 2.332530 2.544423 2.701841 3.425485 12 H 2.371711 3.008201 2.539906 2.766959 3.156697 13 H 2.361686 2.302219 2.572045 3.395050 4.143589 14 C 2.870502 2.890863 3.659773 3.042552 3.893758 15 H 3.545409 3.239296 4.352540 3.874149 4.824109 16 H 3.549530 3.772198 4.329601 3.336500 4.006663 6 7 8 9 10 6 C 0.000000 7 H 1.089510 0.000000 8 C 1.391045 2.151776 0.000000 9 H 2.162760 3.092801 1.086310 0.000000 10 H 2.152161 2.481593 1.082248 1.811209 0.000000 11 C 3.042318 3.893540 2.871277 2.890730 3.660367 12 H 3.335797 4.005633 3.549755 3.771886 4.329442 13 H 3.874659 4.824512 3.547210 3.240504 4.354185 14 C 2.702741 3.426800 2.078330 2.332232 2.545507 15 H 3.395603 4.144885 2.362772 2.301424 2.573533 16 H 2.767611 3.157972 2.371853 3.007034 2.539569 11 12 13 14 15 11 C 0.000000 12 H 1.083859 0.000000 13 H 1.083367 1.818734 0.000000 14 C 1.396329 2.153755 2.156078 0.000000 15 H 2.156075 3.079332 2.488741 1.083257 0.000000 16 H 2.153943 2.481065 3.079375 1.083798 1.818678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4144030 3.9049040 2.4736101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1633192832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.050535 0.000091 0.008197 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111558114269 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015752652 0.003716902 -0.003182419 2 1 0.001139915 -0.000414666 0.000431593 3 1 -0.000272864 0.000202186 -0.000176346 4 6 0.002155088 0.005648378 -0.002622501 5 1 0.000437249 -0.000188149 0.000566177 6 6 0.002145191 -0.005646330 -0.002570461 7 1 0.000429233 0.000185637 0.000563998 8 6 -0.015805007 -0.003667922 -0.003202386 9 1 0.001157990 0.000437619 0.000483869 10 1 -0.000257644 -0.000210640 -0.000173681 11 6 0.013910547 -0.008190531 0.005644444 12 1 -0.000851577 0.000326982 -0.000210806 13 1 -0.000779947 0.000344913 -0.000488768 14 6 0.014004587 0.008110816 0.005631906 15 1 -0.000796408 -0.000320978 -0.000468456 16 1 -0.000863701 -0.000334216 -0.000226162 ------------------------------------------------------------------- Cartesian Forces: Max 0.015805007 RMS 0.005055312 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 = 0.000020179 at pt 45 Maximum DWI gradient std dev = 0.028490926 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 0.26132 # 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 0.315258 -1.401952 0.505795 2 1 0 0.063289 -1.049357 1.502333 3 1 0 0.225953 -2.475666 0.399730 4 6 0 1.235881 -0.696144 -0.285746 5 1 0 1.828568 -1.232291 -1.025704 6 6 0 1.238995 0.690957 -0.286052 7 1 0 1.834075 1.224134 -1.026235 8 6 0 0.321855 1.401080 0.505529 9 1 0 0.067993 1.049545 1.501940 10 1 0 0.236884 2.475072 0.399180 11 6 0 -1.452605 -0.704003 -0.237212 12 1 0 -1.342812 -1.234086 -1.176447 13 1 0 -2.035205 -1.237382 0.504575 14 6 0 -1.450259 0.709659 -0.236743 15 1 0 -2.030162 1.244585 0.505974 16 1 0 -1.338606 1.240254 -1.175413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086692 0.000000 3 H 1.082630 1.810124 0.000000 4 C 1.404367 2.167247 2.157899 0.000000 5 H 2.159717 3.088794 2.479156 1.089159 0.000000 6 C 2.420863 2.758496 3.394709 1.387104 2.143260 7 H 3.398566 3.833811 4.278779 2.143276 2.456431 8 C 2.803039 2.658028 3.879374 2.420725 3.398455 9 H 2.657684 2.098907 3.696881 2.758119 3.833456 10 H 3.879281 3.697118 4.950749 3.394662 4.278819 11 C 2.040719 2.333071 2.522308 2.688935 3.415685 12 H 2.367977 3.031024 2.546935 2.780717 3.174961 13 H 2.356218 2.331212 2.580150 3.408452 4.155781 14 C 2.850845 2.899888 3.655281 3.032166 3.891572 15 H 3.536262 3.261508 4.352196 3.880758 4.834330 16 H 3.541607 3.791827 4.328624 3.342025 4.020806 6 7 8 9 10 6 C 0.000000 7 H 1.089160 0.000000 8 C 1.404287 2.159727 0.000000 9 H 2.167198 3.088883 1.086673 0.000000 10 H 2.157971 2.479450 1.082585 1.810174 0.000000 11 C 3.031998 3.891342 2.851622 2.900311 3.655938 12 H 3.341306 4.019705 3.541788 3.791978 4.328497 13 H 3.881233 4.834643 3.537967 3.263160 4.353827 14 C 2.689772 3.416846 2.041915 2.333159 2.523396 15 H 3.408988 4.156971 2.357217 2.330717 2.581665 16 H 2.781496 3.176227 2.368241 3.030365 2.546818 11 12 13 14 15 11 C 0.000000 12 H 1.084068 0.000000 13 H 1.083588 1.818036 0.000000 14 C 1.413665 2.161651 2.163951 0.000000 15 H 2.164000 3.073565 2.481973 1.083541 0.000000 16 H 2.161795 2.474344 3.073482 1.084021 1.818057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4254868 3.9386345 2.4886720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2401800965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000210 0.000007 0.000163 Rot= 1.000000 0.000002 0.000052 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107308781909 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 -0.032846323 0.007932854 -0.007432427 2 1 0.002342528 -0.000865237 0.001112822 3 1 -0.000493840 0.000408639 -0.000357810 4 6 0.004071254 0.010424788 -0.005176171 5 1 0.001040612 -0.000455359 0.001251171 6 6 0.004020071 -0.010450007 -0.005142095 7 1 0.001038185 0.000452228 0.001250467 8 6 -0.032898360 -0.007800228 -0.007398316 9 1 0.002357134 0.000868665 0.001119876 10 1 -0.000496483 -0.000408043 -0.000363222 11 6 0.029399953 -0.016305574 0.012075293 12 1 -0.001756783 0.000637580 -0.000539068 13 1 -0.001757958 0.000652298 -0.000957100 14 6 0.029498193 0.016184465 0.012056029 15 1 -0.001753132 -0.000639876 -0.000955401 16 1 -0.001765051 -0.000637192 -0.000544048 ------------------------------------------------------------------- Cartesian Forces: Max 0.032898360 RMS 0.010498516 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 = 0.000013435 at pt 17 Maximum DWI gradient std dev = 0.010501479 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.52261 # 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 0.297892 -1.397813 0.501760 2 1 0 0.077750 -1.054663 1.509839 3 1 0 0.222908 -2.473308 0.397509 4 6 0 1.238002 -0.690793 -0.288481 5 1 0 1.835500 -1.235374 -1.017685 6 6 0 1.241091 0.685592 -0.288771 7 1 0 1.841000 1.227195 -1.018217 8 6 0 0.304463 1.397011 0.501509 9 1 0 0.082529 1.054850 1.509496 10 1 0 0.233816 2.472721 0.396927 11 6 0 -1.437031 -0.712558 -0.230777 12 1 0 -1.353678 -1.230227 -1.180240 13 1 0 -2.046609 -1.233462 0.498927 14 6 0 -1.434635 0.718150 -0.230317 15 1 0 -2.041535 1.240741 0.500338 16 1 0 -1.349521 1.236408 -1.179240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087400 0.000000 3 H 1.083135 1.808564 0.000000 4 C 1.417098 2.170839 2.162951 0.000000 5 H 2.167796 3.083946 2.477036 1.088720 0.000000 6 C 2.419740 2.759864 3.389149 1.376389 2.138866 7 H 3.403260 3.834970 4.279746 2.138878 2.462575 8 C 2.794832 2.660607 3.872575 2.419609 3.403157 9 H 2.660352 2.109518 3.701908 2.759549 3.834668 10 H 3.872483 3.702075 4.946041 3.389099 4.279776 11 C 2.004031 2.332668 2.500077 2.675744 3.406174 12 H 2.363237 3.052267 2.553462 2.793390 3.193322 13 H 2.350256 2.359410 2.588091 3.420990 4.167840 14 C 2.831057 2.908319 3.650620 3.021837 3.889729 15 H 3.526313 3.283190 4.351142 3.886956 4.844269 16 H 3.532541 3.810151 4.326738 3.347063 4.034868 6 7 8 9 10 6 C 0.000000 7 H 1.088722 0.000000 8 C 1.417015 2.167799 0.000000 9 H 2.170803 3.084033 1.087367 0.000000 10 H 2.163010 2.477299 1.083088 1.808606 0.000000 11 C 3.021675 3.889497 2.831841 2.908839 3.651266 12 H 3.346327 4.033750 3.532717 3.810374 4.326594 13 H 3.887443 4.844591 3.528021 3.284943 4.352762 14 C 2.676563 3.407301 2.005214 2.332832 2.501136 15 H 3.421479 4.168965 2.351197 2.358941 2.589535 16 H 2.794208 3.194595 2.363551 3.051726 2.553376 11 12 13 14 15 11 C 0.000000 12 H 1.084624 0.000000 13 H 1.084157 1.816526 0.000000 14 C 1.430710 2.169120 2.171428 0.000000 15 H 2.171481 3.066459 2.474209 1.084106 0.000000 16 H 2.169264 2.466638 3.066339 1.084569 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4367549 3.9734691 2.5035697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3266254693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000158 0.000001 0.000164 Rot= 1.000000 0.000001 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100392734735 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.82D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046218030 0.011528357 -0.011358418 2 1 0.003162941 -0.001233791 0.001413877 3 1 -0.000732656 0.000575145 -0.000529490 4 6 0.005021262 0.012389892 -0.006894197 5 1 0.001584775 -0.000718148 0.001894881 6 6 0.004958980 -0.012421496 -0.006863740 7 1 0.001584284 0.000712713 0.001894725 8 6 -0.046282849 -0.011339719 -0.011318782 9 1 0.003177597 0.001229490 0.001423341 10 1 -0.000739393 -0.000573231 -0.000535670 11 6 0.041867141 -0.022016876 0.017451438 12 1 -0.002312471 0.000965861 -0.000662433 13 1 -0.002370596 0.000985840 -0.001336622 14 6 0.041987793 0.021848131 0.017423844 15 1 -0.002365332 -0.000969737 -0.001333434 16 1 -0.002323447 -0.000962431 -0.000669321 ------------------------------------------------------------------- Cartesian Forces: Max 0.046282849 RMS 0.014725273 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 = 0.000021092 at pt 28 Maximum DWI gradient std dev = 0.006510895 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.78391 # 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 0.280431 -1.393399 0.497273 2 1 0 0.091480 -1.060086 1.516088 3 1 0 0.219390 -2.470732 0.395017 4 6 0 1.239764 -0.686449 -0.291012 5 1 0 1.842885 -1.238788 -1.008908 6 6 0 1.242831 0.681237 -0.291292 7 1 0 1.848386 1.230582 -1.009440 8 6 0 0.286977 1.392668 0.497036 9 1 0 0.096321 1.060250 1.515785 10 1 0 0.230266 2.470154 0.394409 11 6 0 -1.421099 -0.720662 -0.224091 12 1 0 -1.363584 -1.225843 -1.183178 13 1 0 -2.057056 -1.229011 0.493197 14 6 0 -1.418659 0.726191 -0.223641 15 1 0 -2.051959 1.236360 0.494623 16 1 0 -1.359477 1.232040 -1.182209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088477 0.000000 3 H 1.083895 1.806401 0.000000 4 C 1.428808 2.173423 2.166903 0.000000 5 H 2.175717 3.078141 2.474758 1.088213 0.000000 6 C 2.419124 2.761238 3.384281 1.367689 2.135774 7 H 3.407924 3.835645 4.280871 2.135783 2.469376 8 C 2.786075 2.663210 3.865338 2.418998 3.407826 9 H 2.663016 2.120341 3.706629 2.760966 3.835379 10 H 3.865248 3.706753 4.940898 3.384232 4.280898 11 C 1.966761 2.330521 2.477347 2.661925 3.396761 12 H 2.356858 3.070949 2.558566 2.804342 3.211227 13 H 2.343264 2.385592 2.594941 3.431965 4.179229 14 C 2.810567 2.915127 3.645033 3.011197 3.887860 15 H 3.515066 3.303240 4.348734 3.892282 4.853532 16 H 3.521774 3.826216 4.323308 3.351252 4.048474 6 7 8 9 10 6 C 0.000000 7 H 1.088216 0.000000 8 C 1.428724 2.175716 0.000000 9 H 2.173399 3.078231 1.088439 0.000000 10 H 2.166956 2.475004 1.083847 1.806448 0.000000 11 C 3.011040 3.887629 2.811354 2.915712 3.645662 12 H 3.350495 4.047341 3.521942 3.826480 4.323140 13 H 3.892778 4.853864 3.516775 3.305061 4.350335 14 C 2.662730 3.397864 1.967934 2.330743 2.478376 15 H 3.432414 4.180303 2.344155 2.385140 2.596313 16 H 2.805196 3.212512 2.357218 3.070509 2.558502 11 12 13 14 15 11 C 0.000000 12 H 1.085525 0.000000 13 H 1.085063 1.814152 0.000000 14 C 1.446854 2.175818 2.178123 0.000000 15 H 2.178180 3.057993 2.465377 1.085009 0.000000 16 H 2.175967 2.457887 3.057838 1.085467 1.814198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4494404 4.0107288 2.5189304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4342757073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000111 0.000001 0.000166 Rot= 1.000000 0.000001 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916203539150E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 -0.054755579 0.014364553 -0.014778862 2 1 0.003495033 -0.001458066 0.001363502 3 1 -0.001002091 0.000723729 -0.000698275 4 6 0.004847584 0.011829255 -0.007540452 5 1 0.001974956 -0.000931083 0.002425765 6 6 0.004787326 -0.011861179 -0.007512527 7 1 0.001976103 0.000924077 0.002425973 8 6 -0.054840168 -0.014145387 -0.014736920 9 1 0.003510905 0.001450998 0.001372801 10 1 -0.001011421 -0.000721103 -0.000704520 11 6 0.050418898 -0.024567614 0.021344115 12 1 -0.002446155 0.001254270 -0.000574239 13 1 -0.002528949 0.001279489 -0.001560503 14 6 0.050557679 0.024370362 0.021312530 15 1 -0.002524520 -0.001261648 -0.001556697 16 1 -0.002459602 -0.001250654 -0.000581691 ------------------------------------------------------------------- Cartesian Forces: Max 0.054840168 RMS 0.017433181 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 = 0.000018839 at pt 45 Maximum DWI gradient std dev = 0.004534261 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.04520 # 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 0.262931 -1.388702 0.492313 2 1 0 0.104170 -1.065500 1.520958 3 1 0 0.215245 -2.467918 0.392187 4 6 0 1.241136 -0.683032 -0.293319 5 1 0 1.850588 -1.242501 -0.999385 6 6 0 1.244185 0.677810 -0.293591 7 1 0 1.856096 1.234268 -0.999916 8 6 0 0.269448 1.388040 0.492089 9 1 0 0.109068 1.065636 1.520689 10 1 0 0.226083 2.467350 0.391556 11 6 0 -1.404835 -0.728238 -0.217157 12 1 0 -1.372257 -1.220986 -1.185167 13 1 0 -2.066229 -1.224077 0.487539 14 6 0 -1.402351 0.733705 -0.216717 15 1 0 -2.061118 1.231492 0.488977 16 1 0 -1.368201 1.227196 -1.184225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089851 0.000000 3 H 1.084899 1.803673 0.000000 4 C 1.439470 2.174989 2.169836 0.000000 5 H 2.183390 3.071390 2.472340 1.087643 0.000000 6 C 2.418879 2.762491 3.380031 1.360845 2.133885 7 H 3.412462 3.835751 4.282117 2.133892 2.476776 8 C 2.776750 2.665661 3.857633 2.418756 3.412366 9 H 2.665522 2.131142 3.710902 2.762253 3.835513 10 H 3.857544 3.710989 4.935279 3.379983 4.282140 11 C 1.928991 2.326346 2.454067 2.647453 3.387348 12 H 2.348597 3.086604 2.561844 2.813292 3.228267 13 H 2.334976 2.409094 2.600261 3.441095 4.189599 14 C 2.789355 2.919976 3.638374 3.000172 3.885817 15 H 3.502376 3.321088 4.344747 3.896443 4.861821 16 H 3.509173 3.839576 4.318129 3.354299 4.061301 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 C 1.439386 2.183386 0.000000 9 H 2.174974 3.071481 1.089810 0.000000 10 H 2.169887 2.472575 1.084848 1.803728 0.000000 11 C 3.000021 3.885591 2.790142 2.920616 3.638984 12 H 3.353521 4.060155 3.509331 3.839873 4.317936 13 H 3.896945 4.862162 3.504079 3.322967 4.346325 14 C 2.648242 3.388428 1.930149 2.326617 2.455060 15 H 3.441512 4.190629 2.335820 2.408660 2.601561 16 H 2.814181 3.229568 2.348999 3.086258 2.561798 11 12 13 14 15 11 C 0.000000 12 H 1.086694 0.000000 13 H 1.086230 1.810953 0.000000 14 C 1.461945 2.181655 2.183946 0.000000 15 H 2.184005 3.048268 2.455575 1.086173 0.000000 16 H 2.181807 2.448185 3.048077 1.086633 1.811010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4639123 4.0507216 2.5349129 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5668751582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000064 0.000001 0.000170 Rot= 1.000000 0.000001 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817433974975E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059462865 0.016465169 -0.017621359 2 1 0.003456211 -0.001557625 0.001100326 3 1 -0.001281147 0.000848373 -0.000860342 4 6 0.003957722 0.010016366 -0.007445239 5 1 0.002219035 -0.001089483 0.002842932 6 6 0.003905395 -0.010044944 -0.007419452 7 1 0.002221454 0.001081560 0.002843539 8 6 -0.059569913 -0.016234150 -0.017581529 9 1 0.003472782 0.001549969 0.001109034 10 1 -0.001292341 -0.000845031 -0.000866459 11 6 0.055746793 -0.024827744 0.023969609 12 1 -0.002271905 0.001478977 -0.000362661 13 1 -0.002358587 0.001507335 -0.001640028 14 6 0.055899605 0.024616978 0.023938011 15 1 -0.002355452 -0.001489362 -0.001636260 16 1 -0.002286788 -0.001476389 -0.000370124 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569913 RMS 0.018976766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014016 at pt 45 Maximum DWI gradient std dev = 0.003306809 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.30649 # 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 0.245446 -1.383750 0.486888 2 1 0 0.115601 -1.070812 1.524426 3 1 0 0.210387 -2.464870 0.388971 4 6 0 1.242115 -0.680405 -0.295404 5 1 0 1.858504 -1.246472 -0.989120 6 6 0 1.245150 0.675176 -0.295669 7 1 0 1.864022 1.238211 -0.989648 8 6 0 0.251929 1.383155 0.486674 9 1 0 0.120556 1.070922 1.524186 10 1 0 0.221185 2.464314 0.388320 11 6 0 -1.388288 -0.735256 -0.209993 12 1 0 -1.379510 -1.215720 -1.186191 13 1 0 -2.073933 -1.218734 0.482098 14 6 0 -1.385758 0.740661 -0.209561 15 1 0 -2.068811 1.226210 0.483549 16 1 0 -1.375505 1.221936 -1.185275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091455 0.000000 3 H 1.086111 1.800456 0.000000 4 C 1.449146 2.175599 2.171900 0.000000 5 H 2.190753 3.063736 2.469801 1.087019 0.000000 6 C 2.418879 2.763529 3.376293 1.355584 2.133028 7 H 3.416815 3.835248 4.283446 2.133033 2.484690 8 C 2.766913 2.667858 3.849489 2.418758 3.416722 9 H 2.667771 2.141739 3.714648 2.763321 3.835034 10 H 3.849403 3.714700 4.929196 3.376246 4.283467 11 C 1.890840 2.320019 2.430244 2.632361 3.377875 12 H 2.338356 3.098999 2.563062 2.820103 3.244151 13 H 2.325247 2.429483 2.603775 3.448257 4.198727 14 C 2.767489 2.922708 3.630613 2.988731 3.883510 15 H 3.488222 3.336374 4.339097 3.899254 4.868954 16 H 3.494741 3.850009 4.311131 3.355996 4.073123 6 7 8 9 10 6 C 0.000000 7 H 1.087023 0.000000 8 C 1.449063 2.190749 0.000000 9 H 2.175591 3.063824 1.091411 0.000000 10 H 2.171949 2.470028 1.086059 1.800517 0.000000 11 C 2.988587 3.883292 2.768271 2.923400 3.631203 12 H 3.355198 4.071966 3.494885 3.850334 4.310912 13 H 3.899760 4.869302 3.489911 3.338301 4.340646 14 C 2.633132 3.378929 1.891973 2.320331 2.431195 15 H 3.448646 4.199718 2.326043 2.429068 2.605005 16 H 2.821025 3.245470 2.338792 3.098739 2.563030 11 12 13 14 15 11 C 0.000000 12 H 1.088065 0.000000 13 H 1.087589 1.807047 0.000000 14 C 1.475919 2.186612 2.188882 0.000000 15 H 2.188941 3.037464 2.444950 1.087530 0.000000 16 H 2.186765 2.437660 3.037237 1.088002 1.807115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4803526 4.0935450 2.5515839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7261572384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000017 0.000001 0.000178 Rot= 1.000000 0.000001 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712985890081E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=5.67D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 -0.061409481 0.017846740 -0.019833048 2 1 0.003181233 -0.001567769 0.000743233 3 1 -0.001543987 0.000940492 -0.001009280 4 6 0.002748986 0.007918306 -0.006949979 5 1 0.002347219 -0.001197009 0.003163494 6 6 0.002705560 -0.007941787 -0.006925915 7 1 0.002350547 0.001188693 0.003164529 8 6 -0.061539780 -0.017617119 -0.019799020 9 1 0.003197763 0.001560736 0.000750985 10 1 -0.001556523 -0.000936536 -0.001015185 11 6 0.058595170 -0.023723753 0.025582377 12 1 -0.001915089 0.001636964 -0.000105521 13 1 -0.001996416 0.001664126 -0.001605797 14 6 0.058759688 0.023510849 0.025554153 15 1 -0.001994564 -0.001647035 -0.001602475 16 1 -0.001930326 -0.001635898 -0.000112551 ------------------------------------------------------------------- Cartesian Forces: Max 0.061539780 RMS 0.019694962 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 = 0.000010197 at pt 45 Maximum DWI gradient std dev = 0.002477564 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56778 # 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 0.228024 -1.378590 0.481024 2 1 0 0.125657 -1.075968 1.526545 3 1 0 0.204788 -2.461621 0.385339 4 6 0 1.242716 -0.678412 -0.297278 5 1 0 1.866558 -1.250661 -0.978099 6 6 0 1.245740 0.673177 -0.297536 7 1 0 1.872089 1.242372 -0.978623 8 6 0 0.234467 1.378058 0.480819 9 1 0 0.130667 1.076056 1.526331 10 1 0 0.215542 2.461079 0.384669 11 6 0 -1.371516 -0.741716 -0.202620 12 1 0 -1.385257 -1.210107 -1.186300 13 1 0 -2.080084 -1.213059 0.477000 14 6 0 -1.368938 0.747062 -0.202196 15 1 0 -2.074957 1.220590 0.478461 16 1 0 -1.381303 1.216325 -1.185408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093240 0.000000 3 H 1.087498 1.796844 0.000000 4 C 1.457945 2.175362 2.173268 0.000000 5 H 2.197772 3.055241 2.467158 1.086355 0.000000 6 C 2.419018 2.764302 3.372959 1.351592 2.133011 7 H 3.420959 3.834135 4.284839 2.133015 2.493039 8 C 2.756656 2.669762 3.840981 2.418898 3.420867 9 H 2.669725 2.152030 3.717864 2.764120 3.833941 10 H 3.840898 3.717884 4.922711 3.372913 4.284858 11 C 1.852433 2.311551 2.405931 2.616711 3.368311 12 H 2.326163 3.108116 2.562144 2.824766 3.258726 13 H 2.314040 2.446555 2.605369 3.453455 4.206508 14 C 2.745082 2.923320 3.621803 2.976870 3.880897 15 H 3.472674 3.348935 4.331811 3.900632 4.874853 16 H 3.478579 3.857489 4.302350 3.356230 4.083822 6 7 8 9 10 6 C 0.000000 7 H 1.086359 0.000000 8 C 1.457864 2.197769 0.000000 9 H 2.175359 3.055324 1.093194 0.000000 10 H 2.173317 2.467379 1.087445 1.796910 0.000000 11 C 2.976737 3.880691 2.745855 2.924059 3.622369 12 H 3.355414 4.082657 3.478706 3.857841 4.302105 13 H 3.901140 4.875207 3.474341 3.350905 4.333326 14 C 2.617459 3.369337 1.853531 2.311895 2.406833 15 H 3.453818 4.207463 2.314788 2.446160 2.606529 16 H 2.825718 3.260061 2.326625 3.107934 2.562122 11 12 13 14 15 11 C 0.000000 12 H 1.089589 0.000000 13 H 1.089089 1.802598 0.000000 14 C 1.488780 2.190716 2.192968 0.000000 15 H 2.193023 3.025790 2.433655 1.089030 0.000000 16 H 2.190865 2.426435 3.025525 1.089526 1.802674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4987997 4.1391549 2.5689432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9122966513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000001 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606659052317E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061288114 0.018527743 -0.021381816 2 1 0.002773216 -0.001519868 0.000368824 3 1 -0.001769542 0.000994890 -0.001140490 4 6 0.001468632 0.006006483 -0.006267884 5 1 0.002386814 -0.001258989 0.003402429 6 6 0.001432714 -0.006024351 -0.006245212 7 1 0.002390701 0.001250689 0.003403926 8 6 -0.061441319 -0.018309267 -0.021356631 9 1 0.002788983 0.001514053 0.000375313 10 1 -0.001782988 -0.000990510 -0.001146155 11 6 0.059455393 -0.021851422 0.026348231 12 1 -0.001471470 0.001733630 0.000146528 13 1 -0.001544055 0.001753419 -0.001488101 14 6 0.059630364 0.021645331 0.026326234 15 1 -0.001543221 -0.001737742 -0.001485452 16 1 -0.001486107 -0.001734088 0.000140256 ------------------------------------------------------------------- Cartesian Forces: Max 0.061441319 RMS 0.019788801 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= -0.0038975844 Current lowest Hessian eigenvalue = 0.0003042982 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007940 at pt 45 Maximum DWI gradient std dev = 0.001968338 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82907 # 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 0.210708 -1.373278 0.474756 2 1 0 0.134308 -1.080958 1.527419 3 1 0 0.198452 -2.458215 0.381258 4 6 0 1.242961 -0.676906 -0.298961 5 1 0 1.874713 -1.255037 -0.966283 6 6 0 1.245975 0.671667 -0.299213 7 1 0 1.880257 1.246720 -0.966801 8 6 0 0.217104 1.372806 0.474556 9 1 0 0.139368 1.081029 1.527225 10 1 0 0.209159 2.457689 0.380569 11 6 0 -1.354578 -0.747638 -0.195063 12 1 0 -1.389499 -1.204192 -1.185583 13 1 0 -2.084687 -1.207117 0.472342 14 6 0 -1.351948 0.752927 -0.194644 15 1 0 -2.079558 1.214700 0.473811 16 1 0 -1.385593 1.210407 -1.184710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095166 0.000000 3 H 1.089028 1.792941 0.000000 4 C 1.465987 2.174405 2.174112 0.000000 5 H 2.204424 3.045958 2.464418 1.085663 0.000000 6 C 2.419215 2.764793 3.369942 1.348576 2.133654 7 H 3.424889 3.832435 4.286289 2.133657 2.501763 8 C 2.746091 2.671392 3.832203 2.419097 3.424799 9 H 2.671404 2.161992 3.720615 2.764635 3.832258 10 H 3.832124 3.720603 4.915916 3.369895 4.286305 11 C 1.813891 2.301049 2.381202 2.600578 3.358653 12 H 2.312137 3.114089 2.559131 2.827362 3.271965 13 H 2.301403 2.460293 2.605047 3.456772 4.212931 14 C 2.722266 2.921915 3.612040 2.964601 3.877974 15 H 3.455857 3.358770 4.322985 3.900575 4.879521 16 H 3.460842 3.862136 4.291881 3.354966 4.093374 6 7 8 9 10 6 C 0.000000 7 H 1.085667 0.000000 8 C 1.465910 2.204424 0.000000 9 H 2.174404 3.046032 1.095121 0.000000 10 H 2.174159 2.464634 1.088975 1.793010 0.000000 11 C 2.964481 3.877783 2.723023 2.922700 3.612581 12 H 3.354135 4.092205 3.460947 3.862512 4.291609 13 H 3.901082 4.879880 3.457492 3.360775 4.324460 14 C 2.601297 3.359644 1.814939 2.301415 2.382045 15 H 3.457112 4.213849 2.302098 2.459916 2.606135 16 H 2.828338 3.273313 2.312612 3.113975 2.559110 11 12 13 14 15 11 C 0.000000 12 H 1.091233 0.000000 13 H 1.090693 1.797779 0.000000 14 C 1.500567 2.194011 2.196257 0.000000 15 H 2.196306 3.013438 2.421822 1.090634 0.000000 16 H 2.194152 2.414602 3.013134 1.091170 1.797860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5191912 4.1874290 2.5869454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1244764476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000001 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501406485953E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059473395 0.018521368 -0.022241455 2 1 0.002304628 -0.001438373 0.000022815 3 1 -0.001942238 0.001008404 -0.001250972 4 6 0.000252162 0.004437162 -0.005511485 5 1 0.002358393 -0.001280454 0.003568498 6 6 0.000221534 -0.004449619 -0.005490003 7 1 0.002362502 0.001272495 0.003570473 8 6 -0.059648092 -0.018321684 -0.022227545 9 1 0.002319001 0.001433980 0.000027816 10 1 -0.001956217 -0.001003852 -0.001256390 11 6 0.058594934 -0.019534932 0.026351643 12 1 -0.001008782 0.001776531 0.000363440 13 1 -0.001070914 0.001781622 -0.001312530 14 6 0.058779244 0.019343179 0.026338137 15 1 -0.001070716 -0.001767545 -0.001310649 16 1 -0.001022046 -0.001778281 0.000358209 ------------------------------------------------------------------- Cartesian Forces: Max 0.059648092 RMS 0.019355745 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 = 0.000006799 at pt 67 Maximum DWI gradient std dev = 0.001661251 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.09038 # 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 0.193533 -1.367876 0.468112 2 1 0 0.141585 -1.085814 1.527168 3 1 0 0.191390 -2.454709 0.376681 4 6 0 1.242872 -0.675763 -0.300476 5 1 0 1.882967 -1.259585 -0.953586 6 6 0 1.245877 0.670521 -0.300721 7 1 0 1.888527 1.251240 -0.954096 8 6 0 0.199875 1.367460 0.467915 9 1 0 0.146693 1.085872 1.526990 10 1 0 0.202047 2.454198 0.375973 11 6 0 -1.337523 -0.753043 -0.187342 12 1 0 -1.392294 -1.197991 -1.184142 13 1 0 -2.087806 -1.200952 0.468195 14 6 0 -1.334838 0.758277 -0.186925 15 1 0 -2.082676 1.208582 0.469669 16 1 0 -1.388431 1.204198 -1.183287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097205 0.000000 3 H 1.090674 1.788847 0.000000 4 C 1.473383 2.172845 2.174581 0.000000 5 H 2.210688 3.035910 2.461578 1.084953 0.000000 6 C 2.419420 2.765024 3.367177 1.346288 2.134813 7 H 3.428622 3.830183 4.287808 2.134815 2.510832 8 C 2.735343 2.672821 3.823267 2.419303 3.428532 9 H 2.672881 2.171692 3.723026 2.764887 3.830023 10 H 3.823194 3.722982 4.908919 3.367129 4.287821 11 C 1.775324 2.288677 2.356134 2.584030 3.348922 12 H 2.296444 3.117142 2.554127 2.828018 3.283944 13 H 2.287438 2.470802 2.602886 3.458336 4.218049 14 C 2.699170 2.918667 3.601431 2.951941 3.874766 15 H 3.437916 3.365991 4.312739 3.899121 4.883014 16 H 3.441700 3.864153 4.279829 3.352218 4.101834 6 7 8 9 10 6 C 0.000000 7 H 1.084957 0.000000 8 C 1.473312 2.210694 0.000000 9 H 2.172844 3.035971 1.097161 0.000000 10 H 2.174626 2.461789 1.090623 1.788916 0.000000 11 C 2.951838 3.874592 2.699905 2.919493 3.601943 12 H 3.351376 4.100663 3.441778 3.864551 4.279529 13 H 3.899626 4.883378 3.439509 3.368025 4.314169 14 C 2.584713 3.349872 1.776306 2.289052 2.356909 15 H 3.458653 4.218931 2.288074 2.470439 2.603901 16 H 2.829013 3.285300 2.296919 3.117084 2.554097 11 12 13 14 15 11 C 0.000000 12 H 1.092973 0.000000 13 H 1.092371 1.792753 0.000000 14 C 1.511322 2.196526 2.198800 0.000000 15 H 2.198837 3.000552 2.409539 1.092315 0.000000 16 H 2.196654 2.402192 3.000211 1.092912 1.792836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5414100 4.2382197 2.6055186 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614006389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000001 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399816559573E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056128732 0.017825302 -0.022378200 2 1 0.001825659 -0.001341715 -0.000268246 3 1 -0.002050480 0.000978759 -0.001338630 4 6 -0.000825924 0.003215464 -0.004734022 5 1 0.002276423 -0.001264810 0.003664472 6 6 -0.000853551 -0.003223129 -0.004713672 7 1 0.002280423 0.001257457 0.003666930 8 6 -0.056322054 -0.017650752 -0.022377264 9 1 0.001838135 0.001338692 -0.000264866 10 1 -0.002064625 -0.000974306 -0.001343794 11 6 0.056119965 -0.016930369 0.025617985 12 1 -0.000574174 0.001772522 0.000528450 13 1 -0.000623606 0.001755133 -0.001099567 14 6 0.056311687 0.016759426 0.025614504 15 1 -0.000623649 -0.001742598 -0.001098465 16 1 -0.000585497 -0.001775077 0.000524384 ------------------------------------------------------------------- Cartesian Forces: Max 0.056322054 RMS 0.018429051 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 = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001489286 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35169 # 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 0.176537 -1.362454 0.461115 2 1 0 0.147570 -1.090620 1.525915 3 1 0 0.183602 -2.451166 0.371525 4 6 0 1.242463 -0.674888 -0.301840 5 1 0 1.891372 -1.264308 -0.939853 6 6 0 1.245460 0.669644 -0.302080 7 1 0 1.896946 1.255937 -0.940353 8 6 0 0.182815 1.362088 0.460916 9 1 0 0.152720 1.090669 1.525748 10 1 0 0.194207 2.450671 0.370798 11 6 0 -1.320400 -0.757941 -0.179469 12 1 0 -1.393740 -1.191480 -1.182085 13 1 0 -2.089531 -1.194577 0.464615 14 6 0 -1.317653 0.763125 -0.179052 15 1 0 -2.084401 1.202252 0.466092 16 1 0 -1.389915 1.197678 -1.181244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099332 0.000000 3 H 1.092415 1.784656 0.000000 4 C 1.480218 2.170786 2.174803 0.000000 5 H 2.216530 3.025066 2.458622 1.084232 0.000000 6 C 2.419604 2.765042 3.364630 1.344535 2.136382 7 H 3.432184 3.827418 4.289426 2.136383 2.520251 8 C 2.724549 2.674181 3.814302 2.419488 3.432095 9 H 2.674288 2.181295 3.725288 2.764924 3.827272 10 H 3.814235 3.725213 4.901848 3.364580 4.289434 11 C 1.736838 2.274631 2.330800 2.567126 3.339172 12 H 2.279279 3.117543 2.547258 2.826882 3.294836 13 H 2.272281 2.478263 2.599003 3.458282 4.221965 14 C 2.675912 2.913788 3.590065 2.938903 3.871324 15 H 3.419003 3.370783 4.301191 3.896331 4.885424 16 H 3.421314 3.863790 4.266275 3.348024 4.109317 6 7 8 9 10 6 C 0.000000 7 H 1.084236 0.000000 8 C 1.480154 2.216544 0.000000 9 H 2.170782 3.025110 1.099291 0.000000 10 H 2.174846 2.458826 1.092366 1.784723 0.000000 11 C 2.938820 3.871170 2.676616 2.914653 3.590545 12 H 3.347173 4.108150 3.421358 3.864208 4.265945 13 H 3.896833 4.885791 3.420542 3.372839 4.302568 14 C 2.567766 3.340074 1.737735 2.275000 2.331494 15 H 3.458574 4.222807 2.272850 2.477909 2.599939 16 H 2.827888 3.296191 2.279737 3.117527 2.547208 11 12 13 14 15 11 C 0.000000 12 H 1.094794 0.000000 13 H 1.094102 1.787668 0.000000 14 C 1.521068 2.198260 2.200613 0.000000 15 H 2.200637 2.987215 2.396834 1.094050 0.000000 16 H 2.198369 2.389161 2.986837 1.094736 1.787749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5653139 4.2913864 2.6245750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6216184320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304409023925E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051282444 0.016417090 -0.021744566 2 1 0.001371432 -0.001243751 -0.000489163 3 1 -0.002084744 0.000903732 -0.001401708 4 6 -0.001718720 0.002288656 -0.003955580 5 1 0.002150540 -0.001213088 0.003687364 6 6 -0.001745380 -0.002292420 -0.003936454 7 1 0.002154093 0.001206563 0.003690292 8 6 -0.051489248 -0.016272988 -0.021757252 9 1 0.001381656 0.001241879 -0.000487440 10 1 -0.002098662 -0.000899646 -0.001406597 11 6 0.052022232 -0.014098232 0.024130898 12 1 -0.000200709 0.001725765 0.000632434 13 1 -0.000233961 0.001678469 -0.000865043 14 6 0.052217541 0.013953790 0.024137913 15 1 -0.000233895 -0.001667261 -0.000864675 16 1 -0.000209730 -0.001728557 0.000629577 ------------------------------------------------------------------- Cartesian Forces: Max 0.052217541 RMS 0.017002283 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431305 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 = 2.61300 # 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 0.159764 -1.357097 0.453769 2 1 0 0.152377 -1.095529 1.523765 3 1 0 0.175054 -2.447665 0.365639 4 6 0 1.241738 -0.674205 -0.303071 5 1 0 1.900044 -1.269231 -0.924815 6 6 0 1.244726 0.668961 -0.303305 7 1 0 1.905632 1.260834 -0.925302 8 6 0 0.165969 1.356776 0.453563 9 1 0 0.157565 1.095571 1.523602 10 1 0 0.185602 2.447186 0.364892 11 6 0 -1.303253 -0.762318 -0.171450 12 1 0 -1.393953 -1.184587 -1.179511 13 1 0 -2.089968 -1.187970 0.461657 14 6 0 -1.300439 0.767457 -0.171028 15 1 0 -2.084836 1.195689 0.463135 16 1 0 -1.390160 1.190775 -1.178680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101527 0.000000 3 H 1.094230 1.780461 0.000000 4 C 1.486545 2.168306 2.174890 0.000000 5 H 2.221888 3.013312 2.455518 1.083507 0.000000 6 C 2.419755 2.764929 3.362297 1.343169 2.138294 7 H 3.435616 3.824170 4.291200 2.138295 2.530071 8 C 2.713881 2.675690 3.805468 2.419641 3.435528 9 H 2.675842 2.191107 3.727695 2.764829 3.824038 10 H 3.805409 3.727589 4.894862 3.362244 4.291201 11 C 1.698552 2.259124 2.305266 2.549915 3.329509 12 H 2.260841 3.115569 2.538629 2.824094 3.304913 13 H 2.256094 2.482888 2.593526 3.456737 4.224820 14 C 2.652602 2.907527 3.578002 2.925490 3.867736 15 H 3.399270 3.373387 4.288431 3.892258 4.886871 16 H 3.399825 3.861323 4.251242 3.342414 4.116008 6 7 8 9 10 6 C 0.000000 7 H 1.083509 0.000000 8 C 1.486491 2.221914 0.000000 9 H 2.168295 3.013334 1.101491 0.000000 10 H 2.174929 2.455715 1.094185 1.780522 0.000000 11 C 2.925429 3.867606 2.653265 2.908426 3.578444 12 H 3.341557 4.114847 3.399826 3.861755 4.250876 13 H 3.892755 4.887240 3.400743 3.375454 4.289748 14 C 2.550502 3.330351 1.699342 2.259470 2.305865 15 H 3.457001 4.225616 2.256583 2.482535 2.594376 16 H 2.825101 3.306260 2.261263 3.115581 2.538545 11 12 13 14 15 11 C 0.000000 12 H 1.096688 0.000000 13 H 1.095867 1.782661 0.000000 14 C 1.529777 2.199150 2.201668 0.000000 15 H 2.201672 2.973435 2.383664 1.095821 0.000000 16 H 2.199235 2.375365 2.973022 1.096635 1.782737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907491 4.3468155 2.6440079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036823147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217813376418E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044879109 0.014254637 -0.020278999 2 1 0.000967172 -0.001155159 -0.000630830 3 1 -0.002035409 0.000780793 -0.001438232 4 6 -0.002385459 0.001590150 -0.003176526 5 1 0.001986100 -0.001122881 0.003627529 6 6 -0.002412778 -0.001591144 -0.003158872 7 1 0.001988858 0.001117367 0.003630873 8 6 -0.045090729 -0.014145109 -0.020304383 9 1 0.000974952 0.001154111 -0.000630679 10 1 -0.002048634 -0.000777308 -0.001442788 11 6 0.046211996 -0.011051550 0.021844599 12 1 0.000087392 0.001636319 0.000670677 13 1 0.000075277 0.001552917 -0.000621049 14 6 0.046403846 0.010938335 0.021861047 15 1 0.000075701 -0.001542741 -0.000621333 16 1 0.000080824 -0.001638738 0.000668966 ------------------------------------------------------------------- Cartesian Forces: Max 0.046403846 RMS 0.015044467 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509021 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87432 # 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 0.143283 -1.351937 0.446049 2 1 0 0.156156 -1.100820 1.520796 3 1 0 0.165642 -2.444323 0.358734 4 6 0 1.240685 -0.673663 -0.304175 5 1 0 1.909217 -1.274403 -0.907992 6 6 0 1.243661 0.668418 -0.304402 7 1 0 1.914816 1.265983 -0.908463 8 6 0 0.149404 1.351652 0.445831 9 1 0 0.161374 1.100858 1.520632 10 1 0 0.176129 2.443858 0.357966 11 6 0 -1.286141 -0.766113 -0.163273 12 1 0 -1.393064 -1.177167 -1.176507 13 1 0 -2.089214 -1.181061 0.459406 14 6 0 -1.283252 0.771214 -0.162843 15 1 0 -2.084078 1.188827 0.460880 16 1 0 -1.389297 1.183346 -1.175682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103768 0.000000 3 H 1.096098 1.776366 0.000000 4 C 1.492375 2.165453 2.174949 0.000000 5 H 2.226648 3.000394 2.452215 1.082783 0.000000 6 C 2.419885 2.764818 3.360213 1.342084 2.140523 7 H 3.438973 3.820463 4.293223 2.140523 2.540392 8 C 2.703596 2.677726 3.797009 2.419774 3.438888 9 H 2.677920 2.201684 3.730728 2.764735 3.820345 10 H 3.796959 3.730592 4.888192 3.360156 4.293217 11 C 1.660637 2.242395 2.279595 2.532439 3.320132 12 H 2.241338 3.111487 2.528283 2.819772 3.314607 13 H 2.239066 2.484888 2.586569 3.453800 4.226812 14 C 2.629358 2.900180 3.565251 2.911684 3.864150 15 H 3.378881 3.374100 4.274512 3.886930 4.887507 16 H 3.377346 3.857049 4.234648 3.335387 4.122182 6 7 8 9 10 6 C 0.000000 7 H 1.082784 0.000000 8 C 1.492333 2.226686 0.000000 9 H 2.165433 3.000388 1.103739 0.000000 10 H 2.174981 2.452400 1.096060 1.776417 0.000000 11 C 2.911648 3.864045 2.629967 2.901106 3.565647 12 H 3.334527 4.121031 3.377294 3.857491 4.234241 13 H 3.887419 4.887877 3.380270 3.376167 4.275758 14 C 2.532962 3.320901 1.661294 2.242699 2.280082 15 H 3.454031 4.227553 2.239460 2.484526 2.587321 16 H 2.820771 3.315931 2.241703 3.111510 2.528147 11 12 13 14 15 11 C 0.000000 12 H 1.098654 0.000000 13 H 1.097650 1.777877 0.000000 14 C 1.537330 2.199036 2.201850 0.000000 15 H 2.201832 2.959133 2.369894 1.097613 0.000000 16 H 2.199091 2.360516 2.958684 1.098608 1.777945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175372 4.4044238 2.6636669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2060647331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000001 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142867850853E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036825772 0.011283454 -0.017911245 2 1 0.000631967 -0.001084688 -0.000687376 3 1 -0.001890032 0.000607276 -0.001445243 4 6 -0.002774128 0.001056916 -0.002382234 5 1 0.001783757 -0.000986562 0.003465536 6 6 -0.002803164 -0.001056539 -0.002366499 7 1 0.001785358 0.000982202 0.003469182 8 6 -0.037028346 -0.011210812 -0.017946055 9 1 0.000637316 0.001084067 -0.000688561 10 1 -0.001901963 -0.000604558 -0.001449344 11 6 0.038549349 -0.007797033 0.018696326 12 1 0.000270228 0.001498138 0.000641255 13 1 0.000286324 0.001374885 -0.000377172 14 6 0.038725887 0.007718298 0.018718940 15 1 0.000287183 -0.001365453 -0.000378002 16 1 0.000266036 -0.001499592 0.000640490 ------------------------------------------------------------------- Cartesian Forces: Max 0.038725887 RMS 0.012513715 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001813337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13562 # 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 0.127229 -1.347214 0.437867 2 1 0 0.159106 -1.107062 1.517033 3 1 0 0.155141 -2.441347 0.350200 4 6 0 1.239262 -0.673222 -0.305135 5 1 0 1.919367 -1.279901 -0.888486 6 6 0 1.242224 0.667978 -0.305354 7 1 0 1.924972 1.271457 -0.888935 8 6 0 0.133254 1.346957 0.437629 9 1 0 0.164349 1.107096 1.516861 10 1 0 0.165562 2.440895 0.349410 11 6 0 -1.269177 -0.769173 -0.154903 12 1 0 -1.391237 -1.168951 -1.173141 13 1 0 -2.087348 -1.173716 0.458032 14 6 0 -1.266207 0.774244 -0.154461 15 1 0 -2.082205 1.181537 0.459501 16 1 0 -1.387488 1.175126 -1.172320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106024 0.000000 3 H 1.097994 1.772521 0.000000 4 C 1.497643 2.162233 2.175097 0.000000 5 H 2.230583 2.985785 2.448631 1.082081 0.000000 6 C 2.420039 2.764960 3.358482 1.341203 2.143081 7 H 3.442342 3.816322 4.295657 2.143081 2.551364 8 C 2.694178 2.681042 3.789376 2.419933 3.442261 9 H 2.681277 2.214164 3.735322 2.764895 3.816220 10 H 3.789336 3.735155 4.882253 3.358421 4.295642 11 C 1.623409 2.224753 2.253880 2.514765 3.311465 12 H 2.221005 3.105548 2.516117 2.814020 3.324671 13 H 2.221454 2.484447 2.578230 3.449529 4.228256 14 C 2.606358 2.892182 3.551751 2.897454 3.860853 15 H 3.358073 3.373356 4.259455 3.880329 4.887569 16 H 3.353993 3.851357 4.216236 3.326893 4.128318 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 1.497615 2.230633 0.000000 9 H 2.162200 2.985743 1.106003 0.000000 10 H 2.175121 2.448797 1.097965 1.772559 0.000000 11 C 2.897442 3.860772 2.606898 2.893126 3.552091 12 H 3.326030 4.127179 3.353871 3.851799 4.215777 13 H 3.880804 4.887934 3.359357 3.375406 4.260613 14 C 2.515211 3.312144 1.623904 2.224994 2.254235 15 H 3.449721 4.228928 2.221734 2.484061 2.578868 16 H 2.814998 3.325955 2.221288 3.105563 2.515909 11 12 13 14 15 11 C 0.000000 12 H 1.100696 0.000000 13 H 1.099431 1.773505 0.000000 14 C 1.543420 2.197578 2.200902 0.000000 15 H 2.200859 2.944105 2.355260 1.099405 0.000000 16 H 2.197598 2.344080 2.943622 1.100660 1.773560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6453890 4.4641185 2.6832634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264101256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000262 0.000001 0.000405 Rot= 1.000000 0.000001 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826146679103E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027068300 0.007461375 -0.014581941 2 1 0.000381350 -0.001040201 -0.000655320 3 1 -0.001629148 0.000381983 -0.001417254 4 6 -0.002797576 0.000633910 -0.001540202 5 1 0.001536272 -0.000787338 0.003164348 6 6 -0.002828448 -0.000633925 -0.001527082 7 1 0.001536344 0.000784203 0.003168070 8 6 -0.027240932 -0.007424885 -0.014619563 9 1 0.000384542 0.001039564 -0.000657385 10 1 -0.001638956 -0.000380088 -0.001420670 11 6 0.028900546 -0.004397098 0.014629913 12 1 0.000327401 0.001295319 0.000545493 13 1 0.000383468 0.001133324 -0.000142468 14 6 0.029043607 0.004353697 0.014652495 15 1 0.000384586 -0.001124507 -0.000143732 16 1 0.000325243 -0.001295333 0.000545299 ------------------------------------------------------------------- Cartesian Forces: Max 0.029043607 RMS 0.009382033 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 = 0.000008678 at pt 19 Maximum DWI gradient std dev = 0.002625191 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.39687 # 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 0.111958 -1.343533 0.428967 2 1 0 0.161583 -1.115695 1.512386 3 1 0 0.143088 -2.439239 0.338504 4 6 0 1.237400 -0.672862 -0.305845 5 1 0 1.931606 -1.285774 -0.864391 6 6 0 1.240339 0.667617 -0.306056 7 1 0 1.937206 1.277306 -0.864811 8 6 0 0.117879 1.343290 0.428704 9 1 0 0.166846 1.115722 1.512199 10 1 0 0.153440 2.438799 0.337689 11 6 0 -1.252692 -0.771133 -0.146249 12 1 0 -1.388811 -1.159438 -1.169439 13 1 0 -2.084421 -1.165720 0.457995 14 6 0 -1.249639 0.776186 -0.145793 15 1 0 -2.079268 1.173612 0.459452 16 1 0 -1.385073 1.165621 -1.168619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108228 0.000000 3 H 1.099875 1.769212 0.000000 4 C 1.502120 2.158575 2.175498 0.000000 5 H 2.233210 2.968329 2.444634 1.081460 0.000000 6 C 2.420377 2.765981 3.357376 1.340483 2.146002 7 H 3.445895 3.811871 4.298783 2.146004 2.563086 8 C 2.686830 2.687543 3.783689 2.420281 3.445820 9 H 2.687813 2.231424 3.743778 2.765936 3.811789 10 H 3.783661 3.743582 4.878049 3.357312 4.298757 11 C 1.587698 2.206800 2.228399 2.497135 3.304593 12 H 2.200250 3.098035 2.501699 2.807051 3.336792 13 H 2.203756 2.481688 2.568642 3.443959 4.229845 14 C 2.584086 2.884496 3.537398 2.882831 3.858545 15 H 3.337428 3.372093 4.243370 3.872394 4.887561 16 H 3.330051 3.845041 4.195439 3.316891 4.135486 6 7 8 9 10 6 C 0.000000 7 H 1.081459 0.000000 8 C 1.502106 2.233269 0.000000 9 H 2.158526 2.968242 1.108217 0.000000 10 H 2.175509 2.444769 1.099858 1.769233 0.000000 11 C 2.882836 3.858483 2.584535 2.885440 3.537664 12 H 3.316020 4.134358 3.329838 3.845465 4.194912 13 H 3.872844 4.887912 3.338579 3.374096 4.244414 14 C 2.497490 3.305161 1.588004 2.206955 2.228602 15 H 3.444100 4.230425 2.203904 2.481261 2.569146 16 H 2.807990 3.338011 2.200426 3.098020 2.501394 11 12 13 14 15 11 C 0.000000 12 H 1.102826 0.000000 13 H 1.101173 1.769874 0.000000 14 C 1.547322 2.194051 2.198277 0.000000 15 H 2.198212 2.927992 2.339338 1.101161 0.000000 16 H 2.194033 2.325062 2.927475 1.102803 1.769912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734561 4.5254638 2.7019507 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574647728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000333 0.000001 0.000501 Rot= 1.000000 0.000001 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400320067334E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015823133 0.002856619 -0.010319636 2 1 0.000227170 -0.001028220 -0.000537466 3 1 -0.001219168 0.000112900 -0.001341995 4 6 -0.002281811 0.000273650 -0.000586225 5 1 0.001216068 -0.000489909 0.002650028 6 6 -0.002312748 -0.000276355 -0.000576781 7 1 0.001214295 0.000487933 0.002653352 8 6 -0.015937603 -0.002850305 -0.010349256 9 1 0.000228884 0.001027127 -0.000539668 10 1 -0.001225650 -0.000111747 -0.001344305 11 6 0.017330037 -0.001131729 0.009676418 12 1 0.000231745 0.000994060 0.000393326 13 1 0.000352202 0.000805619 0.000070539 14 6 0.017415740 0.001120596 0.009689618 15 1 0.000353015 -0.000797764 0.000068936 16 1 0.000230956 -0.000992475 0.000393115 ------------------------------------------------------------------- Cartesian Forces: Max 0.017415740 RMS 0.005719467 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 = 0.000008742 at pt 19 Maximum DWI gradient std dev = 0.005013048 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 3.65784 # 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 0.098923 -1.343086 0.418558 2 1 0 0.164523 -1.131782 1.506421 3 1 0 0.128942 -2.439758 0.318556 4 6 0 1.235185 -0.672595 -0.305670 5 1 0 1.948994 -1.291386 -0.831510 6 6 0 1.238086 0.667342 -0.305872 7 1 0 1.954562 1.282888 -0.831892 8 6 0 0.104744 1.342838 0.418268 9 1 0 0.169808 1.131784 1.506212 10 1 0 0.139231 2.439326 0.317720 11 6 0 -1.238363 -0.771119 -0.137196 12 1 0 -1.387445 -1.147946 -1.165205 13 1 0 -2.080559 -1.157094 0.460939 14 6 0 -1.235242 0.776175 -0.136733 15 1 0 -2.075399 1.165091 0.462367 16 1 0 -1.383713 1.154163 -1.164394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110134 0.000000 3 H 1.101632 1.767227 0.000000 4 C 1.505044 2.154263 2.176304 0.000000 5 H 2.233407 2.945460 2.440082 1.081173 0.000000 6 C 2.421634 2.770161 3.357705 1.339940 2.149024 7 H 3.450038 3.808225 4.302850 2.149029 2.574280 8 C 2.685930 2.703959 3.783987 2.421560 3.449977 9 H 2.704255 2.263572 3.764055 2.770149 3.808175 10 H 3.783971 3.763836 4.879096 3.357646 4.302812 11 C 1.557030 2.190809 2.204901 2.481236 3.303331 12 H 2.180751 3.089733 2.483899 2.800526 3.356152 13 H 2.187814 2.476704 2.558787 3.437526 4.233882 14 C 2.565076 2.880902 3.522856 2.868882 3.859649 15 H 3.319721 3.373859 4.227853 3.863540 4.889186 16 H 3.307597 3.841332 4.171754 3.306520 4.147103 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505038 2.233455 0.000000 9 H 2.154199 2.945320 1.110134 0.000000 10 H 2.176300 2.440161 1.101629 1.767234 0.000000 11 C 2.868871 3.859575 2.565402 2.881800 3.523020 12 H 3.305622 4.145969 3.307267 3.841702 4.171130 13 H 3.863932 4.889491 3.320697 3.375753 4.228737 14 C 2.481493 3.303764 1.557144 2.190866 2.204944 15 H 3.437606 4.234333 2.187822 2.476223 2.559138 16 H 2.801408 3.357262 2.180808 3.089671 2.483479 11 12 13 14 15 11 C 0.000000 12 H 1.105001 0.000000 13 H 1.102740 1.767720 0.000000 14 C 1.547297 2.187044 2.193012 0.000000 15 H 2.192946 2.910740 2.322191 1.102742 0.000000 16 H 2.187001 2.302112 2.910191 1.104991 1.767739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6970880 4.5843394 2.7156016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561619555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000474 0.000002 0.000620 Rot= 1.000000 0.000001 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165511432451E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004763871 -0.001776307 -0.005695275 2 1 0.000157526 -0.001035699 -0.000374498 3 1 -0.000623391 -0.000131131 -0.001186661 4 6 -0.000883916 -0.000049969 0.000581625 5 1 0.000734438 -0.000038845 0.001786242 6 6 -0.000908613 0.000041915 0.000585980 7 1 0.000730949 0.000037767 0.001788176 8 6 -0.004797206 0.001767540 -0.005704612 9 1 0.000159057 0.001033923 -0.000375845 10 1 -0.000625201 0.000131683 -0.001187115 11 6 0.005255115 0.000930946 0.004428856 12 1 -0.000045673 0.000541978 0.000229316 13 1 0.000194238 0.000371349 0.000236414 14 6 0.005268783 -0.000919663 0.004424441 15 1 0.000193815 -0.000365993 0.000234532 16 1 -0.000046049 -0.000539494 0.000228422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704612 RMS 0.002190221 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 = 0.000006314 at pt 33 Maximum DWI gradient std dev = 0.014476652 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25795 NET REACTION COORDINATE UP TO THIS POINT = 3.91579 # 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 0.093403 -1.351153 0.406187 2 1 0 0.168657 -1.165466 1.498811 3 1 0 0.117856 -2.446745 0.281765 4 6 0 1.234983 -0.672479 -0.301919 5 1 0 1.971867 -1.291714 -0.794916 6 6 0 1.237832 0.667200 -0.302115 7 1 0 1.977349 1.283155 -0.795277 8 6 0 0.099194 1.350884 0.405890 9 1 0 0.174008 1.165405 1.498584 10 1 0 0.128150 2.446310 0.280947 11 6 0 -1.233594 -0.769350 -0.129215 12 1 0 -1.394943 -1.138386 -1.159681 13 1 0 -2.077104 -1.151445 0.471014 14 6 0 -1.230475 0.774450 -0.128775 15 1 0 -2.071969 1.159551 0.472373 16 1 0 -1.391217 1.144678 -1.158904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110842 0.000000 3 H 1.102905 1.767896 0.000000 4 C 1.505063 2.150050 2.176390 0.000000 5 H 2.230428 2.920392 2.435301 1.081433 0.000000 6 C 2.425934 2.783009 3.360344 1.339682 2.149187 7 H 3.454323 3.811818 4.304635 2.149190 2.574875 8 C 2.702043 2.744325 3.799702 2.425904 3.454296 9 H 2.744611 2.330877 3.812010 2.783037 3.811807 10 H 3.799687 3.811792 4.893065 3.360306 4.304602 11 C 1.544691 2.184876 2.192937 2.476506 3.315268 12 H 2.170803 3.084341 2.465387 2.805233 3.389981 13 H 2.180639 2.469819 2.555674 3.434640 4.244576 14 C 2.560669 2.893075 3.516054 2.863925 3.868821 15 H 3.316150 3.388168 4.223392 3.858989 4.895644 16 H 3.298906 3.851418 4.153450 3.306570 4.168792 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.505056 2.230439 0.000000 9 H 2.149988 2.920223 1.110846 0.000000 10 H 2.176371 2.435308 1.102909 1.767897 0.000000 11 C 2.863829 3.868665 2.560870 2.893846 3.516113 12 H 3.305611 4.167614 3.298473 3.851679 4.152742 13 H 3.859274 4.895852 3.316951 3.389867 4.224111 14 C 2.476709 3.315590 1.544721 2.184883 2.192909 15 H 3.434680 4.244902 2.180591 2.469323 2.555957 16 H 2.806059 3.390964 2.170812 3.084250 2.464933 11 12 13 14 15 11 C 0.000000 12 H 1.106382 0.000000 13 H 1.103531 1.767677 0.000000 14 C 1.543804 2.179165 2.187602 0.000000 15 H 2.187565 2.898703 2.311002 1.103537 0.000000 16 H 2.179130 2.283067 2.898147 1.106378 1.767685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962008 4.6136118 2.7083795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165278448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000490 0.000001 0.000346 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587520193704E-03 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441533 -0.003134738 -0.003419197 2 1 0.000067563 -0.000932670 -0.000337083 3 1 -0.000155195 -0.000054785 -0.000940573 4 6 0.000631218 -0.000152178 0.001530377 5 1 0.000261470 0.000239824 0.000836811 6 6 0.000619810 0.000142133 0.001530980 7 1 0.000258778 -0.000240262 0.000836775 8 6 -0.000438085 0.003129068 -0.003417320 9 1 0.000069869 0.000930895 -0.000337162 10 1 -0.000154816 0.000055047 -0.000939516 11 6 -0.000129486 0.000314338 0.001849601 12 1 -0.000302467 0.000150601 0.000178781 13 1 0.000076452 0.000071236 0.000305706 14 6 -0.000136456 -0.000300375 0.001840260 15 1 0.000075414 -0.000069395 0.000303859 16 1 -0.000302537 -0.000148739 0.000177702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419197 RMS 0.001135246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029708669 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16615 # 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 0.092172 -1.361948 0.393735 2 1 0 0.170752 -1.203850 1.490444 3 1 0 0.113456 -2.454711 0.241068 4 6 0 1.237822 -0.672377 -0.295312 5 1 0 1.989491 -1.287806 -0.770789 6 6 0 1.240640 0.667068 -0.295508 7 1 0 1.994898 1.279186 -0.771158 8 6 0 0.097980 1.361663 0.393447 9 1 0 0.176209 1.203724 1.490206 10 1 0 0.123791 2.454266 0.240299 11 6 0 -1.235406 -0.768824 -0.123059 12 1 0 -1.410734 -1.134411 -1.152919 13 1 0 -2.074070 -1.149267 0.485654 14 6 0 -1.232301 0.773969 -0.122649 15 1 0 -2.068965 1.157428 0.486934 16 1 0 -1.406996 1.140779 -1.152177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110828 0.000000 3 H 1.103582 1.768863 0.000000 4 C 1.504263 2.147097 2.174538 0.000000 5 H 2.227427 2.903107 2.430026 1.081590 0.000000 6 C 2.431242 2.799038 3.362136 1.339448 2.146672 7 H 3.457301 3.822018 4.301908 2.146670 2.566998 8 C 2.723617 2.791157 3.819446 2.431244 3.457303 9 H 2.791412 2.407580 3.866320 2.799081 3.822017 10 H 3.819427 3.866119 4.908987 3.362119 4.301887 11 C 1.543158 2.184015 2.189574 2.481094 3.329993 12 H 2.168557 3.081117 2.451438 2.822023 3.425066 13 H 2.178598 2.460042 2.559156 3.435981 4.255628 14 C 2.565740 2.912455 3.516779 2.867619 3.879555 15 H 3.320610 3.405730 4.227406 3.859396 4.902254 16 H 3.301665 3.869111 4.144931 3.319159 4.192804 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504258 2.227421 0.000000 9 H 2.147042 2.902946 1.110831 0.000000 10 H 2.174515 2.430001 1.103585 1.768861 0.000000 11 C 2.867459 3.879335 2.565867 2.913113 3.516781 12 H 3.318171 4.191601 3.301190 3.869286 4.144204 13 H 3.859610 4.902394 3.321307 3.407264 4.228030 14 C 2.481279 3.330259 1.543175 2.184008 2.189546 15 H 3.436008 4.255891 2.178556 2.459574 2.559452 16 H 2.822810 3.425962 2.168570 3.081021 2.451029 11 12 13 14 15 11 C 0.000000 12 H 1.106799 0.000000 13 H 1.103915 1.767811 0.000000 14 C 1.542796 2.176054 2.185737 0.000000 15 H 2.185717 2.893944 2.306701 1.103920 0.000000 16 H 2.176030 2.275193 2.893404 1.106795 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808960 4.6165471 2.6887130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094536684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000104 0.000000 -0.000150 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138305548205E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195549 -0.002406602 -0.002751595 2 1 0.000012566 -0.000741856 -0.000326922 3 1 -0.000065636 0.000062094 -0.000737075 4 6 0.000775711 -0.000066532 0.001577617 5 1 0.000218063 0.000129231 0.000457560 6 6 0.000770988 0.000060569 0.001577637 7 1 0.000216931 -0.000129753 0.000457250 8 6 -0.000189992 0.002403639 -0.002750007 9 1 0.000014909 0.000740626 -0.000326586 10 1 -0.000065758 -0.000061665 -0.000736140 11 6 -0.000516779 0.000002230 0.001325560 12 1 -0.000316071 0.000065399 0.000181235 13 1 0.000087668 0.000042968 0.000276540 14 6 -0.000518319 0.000005948 0.001319314 15 1 0.000086961 -0.000042228 0.000275209 16 1 -0.000315694 -0.000064070 0.000180402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751595 RMS 0.000917403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174583 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26065 NET REACTION COORDINATE UP TO THIS POINT = 4.42680 # 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 0.091171 -1.372213 0.380683 2 1 0 0.171721 -1.242401 1.480980 3 1 0 0.110177 -2.461214 0.199448 4 6 0 1.241658 -0.672236 -0.287867 5 1 0 2.005763 -1.283949 -0.749238 6 6 0 1.244459 0.666905 -0.288062 7 1 0 2.011123 1.275272 -0.749615 8 6 0 0.097006 1.371919 0.380402 9 1 0 0.177304 1.242223 1.480736 10 1 0 0.120541 2.460761 0.198725 11 6 0 -1.238165 -0.768612 -0.117014 12 1 0 -1.429411 -1.131805 -1.145124 13 1 0 -2.070371 -1.147207 0.502316 14 6 0 -1.235062 0.773790 -0.116630 15 1 0 -2.065283 1.155401 0.503520 16 1 0 -1.425642 1.138241 -1.144414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110853 0.000000 3 H 1.104143 1.769638 0.000000 4 C 1.503511 2.144452 2.172134 0.000000 5 H 2.224898 2.887786 2.424707 1.082087 0.000000 6 C 2.436246 2.815267 3.362944 1.339144 2.144317 7 H 3.460197 3.833749 4.298330 2.144313 2.559226 8 C 2.744138 2.837520 3.837425 2.436264 3.460213 9 H 2.837747 2.484630 3.919394 2.815308 3.833743 10 H 3.837403 3.919210 4.921986 3.362938 4.298319 11 C 1.542456 2.183080 2.187025 2.487569 3.344899 12 H 2.167499 3.077707 2.438347 2.842658 3.461256 13 H 2.176623 2.448228 2.563812 3.437953 4.266140 14 C 2.571292 2.931965 3.517787 2.873057 3.890685 15 H 3.324788 3.421851 4.231429 3.860364 4.908487 16 H 3.305907 3.887379 4.137727 3.335564 4.218733 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503509 2.224887 0.000000 9 H 2.144402 2.887638 1.110856 0.000000 10 H 2.172113 2.424672 1.104146 1.769635 0.000000 11 C 2.872871 3.890440 2.571377 2.932544 3.517758 12 H 3.334591 4.217549 3.305422 3.887503 4.137005 13 H 3.860544 4.908598 3.325415 3.423262 4.231985 14 C 2.487738 3.345127 1.542467 2.183067 2.187002 15 H 3.437968 4.266358 2.176588 2.447792 2.564116 16 H 2.843402 3.462080 2.167516 3.077606 2.437983 11 12 13 14 15 11 C 0.000000 12 H 1.107021 0.000000 13 H 1.104296 1.767802 0.000000 14 C 1.542405 2.174136 2.184277 0.000000 15 H 2.184265 2.890272 2.302614 1.104301 0.000000 16 H 2.174118 2.270049 2.889753 1.107017 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664427 4.6144617 2.6679435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857274326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000042 0.000000 -0.000223 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715779926253E-03 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138958 -0.001725881 -0.002149152 2 1 -0.000001092 -0.000566613 -0.000315105 3 1 -0.000044965 0.000124394 -0.000555522 4 6 0.000646567 -0.000061638 0.001279770 5 1 0.000156507 0.000088124 0.000344879 6 6 0.000645201 0.000058580 0.001280051 7 1 0.000155983 -0.000088491 0.000344783 8 6 -0.000133467 0.001724385 -0.002148051 9 1 0.000000914 0.000565886 -0.000314749 10 1 -0.000045473 -0.000123930 -0.000554939 11 6 -0.000456145 -0.000025295 0.001010824 12 1 -0.000256233 0.000046795 0.000171759 13 1 0.000091399 0.000038337 0.000214272 14 6 -0.000455395 0.000029249 0.001006729 15 1 0.000090914 -0.000038016 0.000213387 16 1 -0.000255756 -0.000045884 0.000171063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149152 RMS 0.000705497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033012230 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.68810 # 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 0.090172 -1.381810 0.367372 2 1 0 0.172423 -1.280489 1.470601 3 1 0 0.107061 -2.466281 0.157794 4 6 0 1.245735 -0.672082 -0.280242 5 1 0 2.021687 -1.280423 -0.727334 6 6 0 1.248530 0.666736 -0.280433 7 1 0 2.027021 1.271693 -0.727708 8 6 0 0.096039 1.381511 0.367099 9 1 0 0.178143 1.280275 1.470352 10 1 0 0.117442 2.465824 0.157106 11 6 0 -1.241117 -0.768403 -0.110942 12 1 0 -1.448841 -1.129543 -1.136758 13 1 0 -2.066217 -1.145152 0.519578 14 6 0 -1.238007 0.773603 -0.110581 15 1 0 -2.061137 1.153366 0.520712 16 1 0 -1.445030 1.136041 -1.136076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110921 0.000000 3 H 1.104665 1.770265 0.000000 4 C 1.502812 2.141870 2.169701 0.000000 5 H 2.222479 2.872403 2.419815 1.082623 0.000000 6 C 2.440898 2.831221 3.363152 1.338821 2.142176 7 H 3.462898 3.845222 4.294509 2.142171 2.552122 8 C 2.763327 2.882671 3.853496 2.440921 3.462917 9 H 2.882880 2.560770 3.970458 2.831259 3.845212 10 H 3.853472 3.970284 4.932116 3.363150 4.294503 11 C 1.541876 2.182111 2.184626 2.494468 3.359761 12 H 2.166704 3.074020 2.425605 2.864197 3.497850 13 H 2.174669 2.436036 2.568931 3.439844 4.275985 14 C 2.576490 2.951058 3.518250 2.878848 3.901924 15 H 3.328477 3.437257 4.234931 3.861242 4.914306 16 H 3.310102 3.905194 4.130353 3.352906 4.245527 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502810 2.222466 0.000000 9 H 2.141823 2.872262 1.110925 0.000000 10 H 2.169682 2.419780 1.104668 1.770262 0.000000 11 C 2.878661 3.901681 2.576555 2.951587 3.518204 12 H 3.351972 4.244393 3.309627 3.905293 4.129648 13 H 3.861412 4.914414 3.329058 3.438578 4.235434 14 C 2.494622 3.359963 1.541885 2.182096 2.184608 15 H 3.439846 4.276166 2.174639 2.435630 2.569234 16 H 2.864897 3.498615 2.166722 3.073915 2.425275 11 12 13 14 15 11 C 0.000000 12 H 1.107190 0.000000 13 H 1.104666 1.767724 0.000000 14 C 1.542009 2.172431 2.182809 0.000000 15 H 2.182800 2.886830 2.298525 1.104669 0.000000 16 H 2.172415 2.265588 2.886332 1.107186 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537021 4.6108875 2.6477690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651345738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115136818312E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093672 -0.001208960 -0.001582610 2 1 -0.000006222 -0.000418149 -0.000294014 3 1 -0.000031109 0.000160952 -0.000395117 4 6 0.000468654 -0.000069010 0.000958202 5 1 0.000090900 0.000069800 0.000268499 6 6 0.000468770 0.000067437 0.000958853 7 1 0.000090607 -0.000070003 0.000268581 8 6 -0.000089185 0.001208274 -0.001581896 9 1 -0.000004685 0.000417772 -0.000293746 10 1 -0.000031803 -0.000160593 -0.000394797 11 6 -0.000331310 -0.000038109 0.000745262 12 1 -0.000185442 0.000036698 0.000150787 13 1 0.000084950 0.000031154 0.000149861 14 6 -0.000329974 0.000039880 0.000742625 15 1 0.000084573 -0.000031057 0.000149305 16 1 -0.000185052 -0.000036085 0.000150204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582610 RMS 0.000516319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045037316 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 4.94944 # 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 0.089177 -1.390985 0.353922 2 1 0 0.173028 -1.318541 1.459402 3 1 0 0.104047 -2.470151 0.116041 4 6 0 1.249771 -0.671924 -0.272525 5 1 0 2.037149 -1.277110 -0.704955 6 6 0 1.252566 0.666565 -0.272709 7 1 0 2.042470 1.268329 -0.705314 8 6 0 0.095078 1.390683 0.353655 9 1 0 0.178888 1.318304 1.459148 10 1 0 0.114438 2.469692 0.115377 11 6 0 -1.244027 -0.768197 -0.104832 12 1 0 -1.468353 -1.127404 -1.127997 13 1 0 -2.061677 -1.143152 0.536977 14 6 0 -1.240907 0.773412 -0.104491 15 1 0 -2.056601 1.151379 0.538046 16 1 0 -1.464498 1.133960 -1.127341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111021 0.000000 3 H 1.105173 1.770757 0.000000 4 C 1.502153 2.139407 2.167323 0.000000 5 H 2.220086 2.856765 2.415422 1.083148 0.000000 6 C 2.445332 2.847149 3.362916 1.338491 2.140158 7 H 3.465441 3.856515 4.290494 2.140153 2.545444 8 C 2.781674 2.927226 3.868149 2.445356 3.465460 9 H 2.927425 2.636852 4.020189 2.847189 3.856507 10 H 3.868122 4.020019 4.939854 3.362915 4.290488 11 C 1.541348 2.181227 2.182369 2.501283 3.374204 12 H 2.165977 3.070065 2.413098 2.885739 3.534108 13 H 2.172810 2.423950 2.574582 3.441371 4.284940 14 C 2.581449 2.970058 3.518272 2.884564 3.912908 15 H 3.331948 3.452629 4.238155 3.861807 4.919491 16 H 3.314120 3.922690 4.122614 3.370339 4.272377 6 7 8 9 10 6 C 0.000000 7 H 1.083151 0.000000 8 C 1.502151 2.220073 0.000000 9 H 2.139364 2.856630 1.111025 0.000000 10 H 2.167305 2.415391 1.105175 1.770754 0.000000 11 C 2.884389 3.912681 2.581506 2.970556 3.518216 12 H 3.369457 4.271308 3.313664 3.922780 4.121930 13 H 3.861978 4.919608 3.332494 3.453881 4.238616 14 C 2.501424 3.374388 1.541356 2.181213 2.182354 15 H 3.441359 4.285091 2.172783 2.423572 2.574881 16 H 2.886398 3.534825 2.165995 3.069956 2.412793 11 12 13 14 15 11 C 0.000000 12 H 1.107347 0.000000 13 H 1.105017 1.767603 0.000000 14 C 1.541612 2.170806 2.181367 0.000000 15 H 2.181361 2.883502 2.294537 1.105019 0.000000 16 H 2.170791 2.261367 2.883022 1.107344 1.767598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416756 4.6071116 2.6283867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490275826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146061062787E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051507 -0.000808032 -0.001062127 2 1 -0.000010028 -0.000290478 -0.000272783 3 1 -0.000019380 0.000187067 -0.000253132 4 6 0.000290063 -0.000077738 0.000665683 5 1 0.000031774 0.000056914 0.000196925 6 6 0.000290608 0.000076959 0.000666386 7 1 0.000031545 -0.000056972 0.000197081 8 6 -0.000048253 0.000807731 -0.001061728 9 1 -0.000008960 0.000290306 -0.000272621 10 1 -0.000020172 -0.000186840 -0.000252959 11 6 -0.000200382 -0.000050137 0.000508170 12 1 -0.000118109 0.000028943 0.000126848 13 1 0.000075117 0.000024340 0.000090793 14 6 -0.000199228 0.000050843 0.000506588 15 1 0.000074788 -0.000024362 0.000090500 16 1 -0.000117875 -0.000028545 0.000126375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062127 RMS 0.000351370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066046486 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.21080 # 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 0.088201 -1.399912 0.340396 2 1 0 0.173553 -1.356890 1.447409 3 1 0 0.101147 -2.472952 0.074089 4 6 0 1.253617 -0.671765 -0.264722 5 1 0 2.051948 -1.273924 -0.682327 6 6 0 1.256415 0.666395 -0.264895 7 1 0 2.057262 1.265094 -0.682665 8 6 0 0.094136 1.399609 0.340135 9 1 0 0.179556 1.356639 1.447149 10 1 0 0.111544 2.472491 0.073439 11 6 0 -1.246764 -0.768005 -0.098695 12 1 0 -1.487649 -1.125316 -1.118926 13 1 0 -2.056757 -1.141200 0.554320 14 6 0 -1.243634 0.773233 -0.098371 15 1 0 -2.051683 1.149431 0.555332 16 1 0 -1.483754 1.131929 -1.118293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111132 0.000000 3 H 1.105668 1.771114 0.000000 4 C 1.501519 2.137131 2.165007 0.000000 5 H 2.217687 2.840955 2.411526 1.083662 0.000000 6 C 2.449637 2.863260 3.362298 1.338162 2.138215 7 H 3.467868 3.867865 4.286262 2.138210 2.539024 8 C 2.799527 2.971641 3.881694 2.449660 3.467886 9 H 2.971837 2.713535 4.069054 2.863307 3.867865 10 H 3.881664 4.068882 4.945454 3.362295 4.286255 11 C 1.540857 2.180487 2.180266 2.507735 3.387932 12 H 2.165255 3.065827 2.400767 2.906873 3.569517 13 H 2.171069 2.412138 2.580840 3.442350 4.292827 14 C 2.586283 2.989194 3.517939 2.889975 3.923356 15 H 3.335334 3.468302 4.241218 3.861897 4.923844 16 H 3.317987 3.940015 4.114469 3.387491 4.298766 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501518 2.217674 0.000000 9 H 2.137090 2.840821 1.111136 0.000000 10 H 2.164990 2.411498 1.105670 1.771110 0.000000 11 C 2.889815 3.923149 2.586336 2.989671 3.517876 12 H 3.386662 4.297763 3.317551 3.940103 4.113802 13 H 3.862074 4.923975 3.335854 3.469501 4.241643 14 C 2.507865 3.388103 1.540864 2.180474 2.180254 15 H 3.442326 4.292953 2.171045 2.411784 2.581135 16 H 2.907497 3.570196 2.165272 3.065712 2.400481 11 12 13 14 15 11 C 0.000000 12 H 1.107506 0.000000 13 H 1.105346 1.767453 0.000000 14 C 1.541241 2.169231 2.179960 0.000000 15 H 2.179956 2.880234 2.290636 1.105349 0.000000 16 H 2.169216 2.257248 2.879771 1.107503 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296511 4.6038750 2.6098549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375743158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165864206741E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014775 -0.000482439 -0.000597044 2 1 -0.000013293 -0.000177199 -0.000253024 3 1 -0.000009497 0.000206523 -0.000126875 4 6 0.000134694 -0.000085800 0.000405405 5 1 -0.000016677 0.000045943 0.000130881 6 6 0.000135257 0.000085524 0.000405868 7 1 -0.000016905 -0.000045875 0.000131011 8 6 -0.000012702 0.000482297 -0.000596896 9 1 -0.000012649 0.000177133 -0.000252950 10 1 -0.000010350 -0.000206402 -0.000126778 11 6 -0.000086958 -0.000060518 0.000298628 12 1 -0.000058717 0.000022411 0.000103012 13 1 0.000063845 0.000018396 0.000039131 14 6 -0.000086196 0.000060682 0.000297912 15 1 0.000063564 -0.000018494 0.000039043 16 1 -0.000058641 -0.000022183 0.000102674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597044 RMS 0.000211524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109231514 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.47216 # 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 0.087249 -1.408643 0.326818 2 1 0 0.173988 -1.395605 1.434595 3 1 0 0.098371 -2.474703 0.031932 4 6 0 1.257226 -0.671608 -0.256829 5 1 0 2.066029 -1.270838 -0.659546 6 6 0 1.260026 0.666227 -0.256994 7 1 0 2.071337 1.261957 -0.659865 8 6 0 0.093218 1.408340 0.326558 9 1 0 0.180143 1.395350 1.434325 10 1 0 0.108770 2.474241 0.031285 11 6 0 -1.249287 -0.767832 -0.092537 12 1 0 -1.506629 -1.123256 -1.109579 13 1 0 -2.051460 -1.139289 0.571549 14 6 0 -1.246149 0.773070 -0.092223 15 1 0 -2.046383 1.147513 0.572530 16 1 0 -1.502714 1.129936 -1.108954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111244 0.000000 3 H 1.106149 1.771337 0.000000 4 C 1.500903 2.135062 2.162749 0.000000 5 H 2.215282 2.825032 2.408134 1.084167 0.000000 6 C 2.453839 2.879600 3.361304 1.337838 2.136330 7 H 3.470195 3.879346 4.281800 2.136326 2.532800 8 C 2.816989 3.016020 3.894208 2.453862 3.470213 9 H 3.016219 2.790961 4.117124 2.879657 3.879358 10 H 3.894173 4.116945 4.948955 3.361298 4.281789 11 C 1.540397 2.179895 2.178321 2.513733 3.400857 12 H 2.164515 3.061286 2.388615 2.927467 3.603913 13 H 2.169451 2.400659 2.587719 3.442722 4.299606 14 C 2.591026 3.008507 3.517269 2.895009 3.933184 15 H 3.338666 3.484344 4.244133 3.861459 4.927308 16 H 3.321717 3.957187 4.105913 3.404255 4.324536 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500902 2.215268 0.000000 9 H 2.135024 2.824896 1.111249 0.000000 10 H 2.162732 2.408109 1.106152 1.771333 0.000000 11 C 2.894861 3.932994 2.591078 3.008976 3.517198 12 H 3.403459 4.323577 3.321292 3.957275 4.105249 13 H 3.861646 4.927455 3.339173 3.485517 4.244535 14 C 2.513857 3.401020 1.540405 2.179883 2.178311 15 H 3.442686 4.299711 2.169430 2.400320 2.588018 16 H 2.928071 3.604574 2.164533 3.061164 2.388342 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105655 1.767283 0.000000 14 C 1.540906 2.167699 2.178586 0.000000 15 H 2.178583 2.877015 2.286808 1.105657 0.000000 16 H 2.167684 2.253196 2.876559 1.107665 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174224 4.6014105 2.5921800 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308403890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967397104E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015976 -0.000211337 -0.000189978 2 1 -0.000016018 -0.000075212 -0.000233876 3 1 -0.000001347 0.000219776 -0.000015078 4 6 0.000010908 -0.000092991 0.000175496 5 1 -0.000055053 0.000036537 0.000072182 6 6 0.000011330 0.000093072 0.000175546 7 1 -0.000055266 -0.000036344 0.000072244 8 6 0.000016985 0.000211287 -0.000190035 9 1 -0.000015755 0.000075208 -0.000233929 10 1 -0.000002246 -0.000219792 -0.000015007 11 6 0.000001338 -0.000068677 0.000115662 12 1 -0.000008308 0.000016762 0.000080645 13 1 0.000052121 0.000013330 -0.000005074 14 6 0.000001721 0.000068582 0.000115711 15 1 0.000051966 -0.000013502 -0.000005028 16 1 -0.000008353 -0.000016698 0.000080518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233929 RMS 0.000105516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228194682 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 5.73354 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367053 -1.415836 0.518684 2 1 0 0.022009 -1.036613 1.475995 3 1 0 0.239362 -2.484361 0.408807 4 6 0 1.230239 -0.713968 -0.278411 5 1 0 1.811687 -1.224117 -1.046386 6 6 0 1.233436 0.708808 -0.278780 7 1 0 1.817286 1.216017 -1.046873 8 6 0 0.373718 1.414754 0.518368 9 1 0 0.026408 1.036656 1.475240 10 1 0 0.250262 2.483732 0.408317 11 6 0 -1.500351 -0.680629 -0.256472 12 1 0 -1.311429 -1.242764 -1.163542 13 1 0 -2.002917 -1.246231 0.518658 14 6 0 -1.498136 0.686497 -0.255965 15 1 0 -1.997953 1.253190 0.520009 16 1 0 -1.307048 1.248945 -1.162338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 H 1.081722 1.811658 0.000000 4 C 1.368601 2.154498 2.142054 0.000000 5 H 2.138496 3.098468 2.485559 1.090008 0.000000 6 C 2.429131 2.755591 3.414276 1.422779 2.158655 7 H 3.388331 3.829128 4.278041 2.158703 2.440140 8 C 2.830598 2.655175 3.902967 2.428980 3.388193 9 H 2.654384 2.073274 3.685130 2.754848 3.828435 10 H 3.902877 3.685765 4.968104 3.414269 4.278124 11 C 2.151416 2.333612 2.592806 2.730882 3.448033 12 H 2.382675 2.964407 2.533534 2.742838 3.125368 13 H 2.376032 2.249613 2.563757 3.372228 4.123234 14 C 2.915273 2.877436 3.676297 3.066894 3.902581 15 H 3.566084 3.199587 4.357434 3.863730 4.806662 16 H 3.567843 3.735099 4.335602 3.327488 3.981957 6 7 8 9 10 6 C 0.000000 7 H 1.090004 0.000000 8 C 1.368547 2.138542 0.000000 9 H 2.154296 3.098463 1.085904 0.000000 10 H 2.142216 2.486009 1.081696 1.811758 0.000000 11 C 3.066696 3.902398 2.916015 2.877305 3.676924 12 H 3.326826 3.980963 3.568045 3.734801 4.335481 13 H 3.864203 4.807026 3.567806 3.200747 4.359084 14 C 2.731758 3.449340 2.152624 2.333220 2.593881 15 H 3.372876 4.124627 2.377169 2.248865 2.565381 16 H 2.743443 3.126640 2.382696 2.963105 2.533154 11 12 13 14 15 11 C 0.000000 12 H 1.083727 0.000000 13 H 1.083192 1.818781 0.000000 14 C 1.367129 2.140235 2.142495 0.000000 15 H 2.142472 3.087952 2.499426 1.083094 0.000000 16 H 2.140377 2.491713 3.088022 1.083685 1.818697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3827857 3.8277503 2.4373332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9243805854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000861 -0.000017 -0.002922 Rot= 0.999999 -0.000002 0.001458 -0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111872841272 A.U. after 18 cycles NFock= 17 Conv=0.53D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.36D-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=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.92D-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 0.010128553 -0.003816912 0.003866281 2 1 -0.000503173 0.000075728 -0.000663630 3 1 0.000405474 -0.000216227 0.000277555 4 6 -0.000147808 -0.002597721 0.000608212 5 1 -0.000237683 0.000157678 -0.000294786 6 6 -0.000114436 0.002610329 0.000656900 7 1 -0.000245523 -0.000157330 -0.000295539 8 6 0.010075641 0.003747924 0.003816888 9 1 -0.000488441 -0.000044409 -0.000614976 10 1 0.000424968 0.000205194 0.000280588 11 6 -0.010510302 0.002421534 -0.004183553 12 1 0.000365134 -0.000017178 0.000300757 13 1 0.000473260 -0.000002904 0.000053352 14 6 -0.010435710 -0.002391840 -0.004168457 15 1 0.000452679 0.000019816 0.000071585 16 1 0.000357368 0.000006317 0.000288824 ------------------------------------------------------------------- Cartesian Forces: Max 0.010510302 RMS 0.003371422 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 = 0.000020490 at pt 21 Maximum DWI gradient std dev = 0.035464545 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.26118 # 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 0.384250 -1.421925 0.524428 2 1 0 0.011629 -1.034338 1.467521 3 1 0 0.248538 -2.489093 0.414528 4 6 0 1.229686 -0.718635 -0.277061 5 1 0 1.807876 -1.221579 -1.052438 6 6 0 1.232915 0.713470 -0.277359 7 1 0 1.813347 1.213515 -1.052933 8 6 0 0.390828 1.420738 0.524088 9 1 0 0.016296 1.034868 1.467107 10 1 0 0.259621 2.488420 0.413960 11 6 0 -1.517729 -0.675554 -0.263371 12 1 0 -1.304758 -1.244859 -1.160331 13 1 0 -1.996241 -1.248229 0.521367 14 6 0 -1.515409 0.681501 -0.262828 15 1 0 -1.991327 1.255226 0.522684 16 1 0 -1.300418 1.250890 -1.159222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085585 0.000000 3 H 1.081362 1.811417 0.000000 4 C 1.360795 2.151022 2.139035 0.000000 5 H 2.133860 3.100284 2.487995 1.090169 0.000000 6 C 2.433723 2.755174 3.421128 1.432109 2.162347 7 H 3.387614 3.827756 4.279179 2.162369 2.435101 8 C 2.842670 2.657302 3.913953 2.433606 3.387522 9 H 2.657041 2.069212 3.685128 2.754852 3.827457 10 H 3.913889 3.685283 4.977525 3.421072 4.279195 11 C 2.189799 2.337445 2.620720 2.747787 3.461275 12 H 2.392177 2.946659 2.537918 2.735048 3.114591 13 H 2.386821 2.229910 2.567137 3.365199 4.116902 14 C 2.941577 2.875771 3.690933 3.081580 3.910170 15 H 3.579176 3.185381 4.364472 3.861430 4.800991 16 H 3.580045 3.720687 4.343205 3.325457 3.973160 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 C 1.360756 2.133893 0.000000 9 H 2.150959 3.100308 1.085566 0.000000 10 H 2.139082 2.488216 1.081336 1.811391 0.000000 11 C 3.081498 3.909995 2.942298 2.876340 3.691677 12 H 3.324828 3.972118 3.580179 3.720990 4.343160 13 H 3.861823 4.801204 3.580710 3.187046 4.366119 14 C 2.748549 3.462358 2.190764 2.337449 2.621780 15 H 3.365903 4.118234 2.387898 2.229583 2.568921 16 H 2.735741 3.115803 2.392215 2.945846 2.537736 11 12 13 14 15 11 C 0.000000 12 H 1.083513 0.000000 13 H 1.082933 1.818314 0.000000 14 C 1.357057 2.135590 2.137760 0.000000 15 H 2.137776 3.091009 2.503460 1.082906 0.000000 16 H 2.135640 2.495752 3.090978 1.083488 1.818290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3601595 3.7815414 2.4149645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7307765379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000344 0.000007 -0.000120 Rot= 1.000000 0.000003 -0.000047 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109536042370 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.80D-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=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 0.015339184 -0.005916360 0.005809219 2 1 -0.000633195 0.000056748 -0.000727093 3 1 0.000831489 -0.000403017 0.000509254 4 6 -0.000027300 -0.003475421 0.000840976 5 1 -0.000275988 0.000219350 -0.000431913 6 6 -0.000016164 0.003466955 0.000862444 7 1 -0.000280038 -0.000217388 -0.000430744 8 6 0.015317510 0.005846606 0.005790586 9 1 -0.000631461 -0.000047970 -0.000717140 10 1 0.000834369 0.000400643 0.000504182 11 6 -0.016062028 0.003410858 -0.006380406 12 1 0.000374662 -0.000086138 0.000285424 13 1 0.000436465 -0.000087592 0.000081356 14 6 -0.016021366 -0.003338549 -0.006359596 15 1 0.000435492 0.000087082 0.000079646 16 1 0.000378367 0.000084194 0.000283807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016062028 RMS 0.005115541 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 = 0.000017223 at pt 45 Maximum DWI gradient std dev = 0.020587520 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.52237 # 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 0.401220 -1.428439 0.530675 2 1 0 0.003791 -1.033633 1.460239 3 1 0 0.260806 -2.494736 0.421648 4 6 0 1.229675 -0.722418 -0.276105 5 1 0 1.804879 -1.219002 -1.058045 6 6 0 1.232914 0.717245 -0.276386 7 1 0 1.810309 1.210958 -1.058527 8 6 0 0.407780 1.427175 0.530320 9 1 0 0.008479 1.034266 1.459876 10 1 0 0.271919 2.494016 0.421030 11 6 0 -1.535478 -0.671691 -0.270404 12 1 0 -1.300811 -1.246657 -1.158085 13 1 0 -1.992404 -1.250036 0.522743 14 6 0 -1.533124 0.677718 -0.269842 15 1 0 -1.987498 1.257026 0.524039 16 1 0 -1.296420 1.252666 -1.156975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085316 0.000000 3 H 1.081014 1.810953 0.000000 4 C 1.354879 2.148147 2.136978 0.000000 5 H 2.130295 3.101619 2.490211 1.090361 0.000000 6 C 2.438652 2.755393 3.427691 1.439667 2.164992 7 H 3.387848 3.826994 4.280659 2.165009 2.429966 8 C 2.855622 2.661491 3.926168 2.438561 3.387778 9 H 2.661311 2.067904 3.687199 2.755156 3.826774 10 H 3.926117 3.687297 4.988764 3.427643 4.280670 11 C 2.228271 2.344243 2.651238 2.765623 3.475329 12 H 2.404551 2.933085 2.547921 2.730581 3.107424 13 H 2.400277 2.215971 2.576131 3.361299 4.113297 14 C 2.969581 2.878195 3.709556 3.097333 3.919320 15 H 3.594126 3.176290 4.375051 3.861169 4.797481 16 H 3.594227 3.710461 4.354311 3.325363 3.966987 6 7 8 9 10 6 C 0.000000 7 H 1.090358 0.000000 8 C 1.354851 2.130321 0.000000 9 H 2.148104 3.101639 1.085309 0.000000 10 H 2.137011 2.490375 1.080995 1.810931 0.000000 11 C 3.097285 3.919157 2.970294 2.878881 3.710318 12 H 3.324766 3.965961 3.594353 3.710872 4.354276 13 H 3.861539 4.797659 3.595609 3.178017 4.376692 14 C 2.766328 3.476336 2.229137 2.344267 2.652249 15 H 3.362008 4.114605 2.401322 2.215702 2.577930 16 H 2.731234 3.108568 2.404520 2.932297 2.547693 11 12 13 14 15 11 C 0.000000 12 H 1.083343 0.000000 13 H 1.082750 1.817552 0.000000 14 C 1.349411 2.132174 2.134330 0.000000 15 H 2.134340 3.093462 2.507067 1.082728 0.000000 16 H 2.132207 2.499327 3.093439 1.083328 1.817530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3348088 3.7318463 2.3907672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4969418398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000376 0.000001 -0.000093 Rot= 1.000000 0.000001 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106571178593 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.30D-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=9.76D-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 0.017295826 -0.007032056 0.006938869 2 1 -0.000504359 -0.000051410 -0.000665245 3 1 0.001224949 -0.000540725 0.000700513 4 6 0.000425529 -0.003235971 0.000636879 5 1 -0.000228508 0.000234731 -0.000449071 6 6 0.000432824 0.003226830 0.000652329 7 1 -0.000231508 -0.000233161 -0.000447875 8 6 0.017281889 0.006953685 0.006920887 9 1 -0.000503049 0.000058492 -0.000661751 10 1 0.001227490 0.000535827 0.000696698 11 6 -0.018610047 0.002885620 -0.007368323 12 1 0.000174119 -0.000095219 0.000198711 13 1 0.000205413 -0.000098794 -0.000001098 14 6 -0.018573472 -0.002800781 -0.007348646 15 1 0.000204584 0.000098904 -0.000002204 16 1 0.000178318 0.000094031 0.000199328 ------------------------------------------------------------------- Cartesian Forces: Max 0.018610047 RMS 0.005838724 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 = 0.000010734 at pt 45 Maximum DWI gradient std dev = 0.011137734 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.78357 # 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 0.417924 -1.435210 0.537285 2 1 0 -0.001337 -1.034468 1.454314 3 1 0 0.276296 -2.501210 0.430164 4 6 0 1.230146 -0.725415 -0.275495 5 1 0 1.802787 -1.216510 -1.063060 6 6 0 1.233391 0.720235 -0.275764 7 1 0 1.808187 1.208481 -1.063528 8 6 0 0.424474 1.433871 0.536912 9 1 0 0.003362 1.035170 1.453976 10 1 0 0.287436 2.500428 0.429508 11 6 0 -1.553495 -0.668916 -0.277519 12 1 0 -1.299901 -1.248159 -1.156947 13 1 0 -1.991739 -1.251563 0.522717 14 6 0 -1.551109 0.675025 -0.276939 15 1 0 -1.986838 1.258556 0.524001 16 1 0 -1.295460 1.254163 -1.155828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085042 0.000000 3 H 1.080690 1.810330 0.000000 4 C 1.350601 2.145764 2.135704 0.000000 5 H 2.127623 3.102447 2.492057 1.090573 0.000000 6 C 2.443763 2.756212 3.433959 1.445654 2.166801 7 H 3.388884 3.826842 4.282477 2.166814 2.424997 8 C 2.869088 2.667515 3.939316 2.443692 3.388831 9 H 2.667389 2.069643 3.691703 2.756035 3.826678 10 H 3.939275 3.691762 5.001651 3.433919 4.282485 11 C 2.266628 2.354160 2.684446 2.784214 3.490209 12 H 2.419986 2.924144 2.563874 2.729717 3.104270 13 H 2.416694 2.208326 2.591170 3.360731 4.112705 14 C 2.998857 2.884684 3.732007 3.113939 3.929951 15 H 3.611015 3.172642 4.389353 3.863201 4.796454 16 H 3.610408 3.704784 4.369052 3.327522 3.963833 6 7 8 9 10 6 C 0.000000 7 H 1.090571 0.000000 8 C 1.350580 2.127644 0.000000 9 H 2.145730 3.102459 1.085036 0.000000 10 H 2.135727 2.492181 1.080675 1.810308 0.000000 11 C 3.113916 3.929800 2.999562 2.885444 3.732781 12 H 3.326955 3.962830 3.610528 3.705267 4.369026 13 H 3.863550 4.796605 3.612456 3.174400 4.390986 14 C 2.784868 3.491156 2.267406 2.354178 2.685407 15 H 3.361441 4.113997 2.417711 2.208087 2.592970 16 H 2.730326 3.105356 2.419884 2.923350 2.563596 11 12 13 14 15 11 C 0.000000 12 H 1.083155 0.000000 13 H 1.082549 1.816568 0.000000 14 C 1.343943 2.129826 2.131982 0.000000 15 H 2.131987 3.095334 2.510124 1.082531 0.000000 16 H 2.129845 2.502327 3.095315 1.083144 1.816548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3074822 3.6792971 2.3651067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2265526809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103388148549 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-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=6.40D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017519797 -0.007315947 0.007306710 2 1 -0.000292905 -0.000177715 -0.000528824 3 1 0.001537421 -0.000618112 0.000830446 4 6 0.000813048 -0.002657413 0.000416478 5 1 -0.000153794 0.000227865 -0.000408383 6 6 0.000816735 0.002647790 0.000427473 7 1 -0.000156155 -0.000226738 -0.000407214 8 6 0.017512501 0.007237395 0.007288618 9 1 -0.000292355 0.000182137 -0.000526896 10 1 0.001539778 0.000611789 0.000827350 11 6 -0.019279994 0.002130034 -0.007604114 12 1 -0.000082197 -0.000087234 0.000086966 13 1 -0.000077810 -0.000092773 -0.000104946 14 6 -0.019247724 -0.002042501 -0.007586212 15 1 -0.000078406 0.000093805 -0.000105507 16 1 -0.000077939 0.000087618 0.000088055 ------------------------------------------------------------------- Cartesian Forces: Max 0.019279994 RMS 0.005979680 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 = 0.000006160 at pt 34 Maximum DWI gradient std dev = 0.007652325 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04480 # 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 0.434350 -1.442017 0.544057 2 1 0 -0.003946 -1.036752 1.449796 3 1 0 0.294791 -2.508289 0.439834 4 6 0 1.230967 -0.727778 -0.275104 5 1 0 1.801522 -1.214116 -1.067444 6 6 0 1.234216 0.722589 -0.275364 7 1 0 1.806898 1.206097 -1.067898 8 6 0 0.440895 1.440604 0.543669 9 1 0 0.000758 1.037496 1.449471 10 1 0 0.305958 2.507431 0.439147 11 6 0 -1.571625 -0.666930 -0.284648 12 1 0 -1.301860 -1.249404 -1.156871 13 1 0 -1.994073 -1.252849 0.521398 14 6 0 -1.569212 0.673122 -0.284052 15 1 0 -1.989176 1.259857 0.522677 16 1 0 -1.297372 1.255419 -1.155739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084760 0.000000 3 H 1.080405 1.809610 0.000000 4 C 1.347502 2.143771 2.134896 0.000000 5 H 2.125567 3.102848 2.493393 1.090807 0.000000 6 C 2.448827 2.757626 3.439855 1.450371 2.167960 7 H 3.390398 3.827311 4.284436 2.167970 2.420219 8 C 2.882629 2.675116 3.952960 2.448773 3.390358 9 H 2.675026 2.074254 3.698435 2.757493 3.827188 10 H 3.952927 3.698471 5.015733 3.439822 4.284441 11 C 2.304657 2.366998 2.720108 2.803269 3.505753 12 H 2.438172 2.919676 2.585257 2.732183 3.104871 13 H 2.435885 2.206632 2.611835 3.363183 4.114907 14 C 3.028834 2.894815 3.757645 3.131071 3.941728 15 H 3.629609 3.174130 4.407074 3.867360 4.797752 16 H 3.628268 3.703486 4.387065 3.331830 3.963527 6 7 8 9 10 6 C 0.000000 7 H 1.090805 0.000000 8 C 1.347486 2.125584 0.000000 9 H 2.143745 3.102857 1.084756 0.000000 10 H 2.134912 2.493487 1.080394 1.809589 0.000000 11 C 3.131068 3.941590 3.029529 2.895622 3.758426 12 H 3.331290 3.962547 3.628384 3.704018 4.387045 13 H 3.867691 4.797881 3.631013 3.175902 4.408697 14 C 2.803878 3.506650 2.305359 2.366998 2.721024 15 H 3.363894 4.116188 2.436874 2.206406 2.613629 16 H 2.732747 3.105905 2.438002 2.918862 2.584930 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.082346 1.815422 0.000000 14 C 1.340054 2.128237 2.130404 0.000000 15 H 2.130407 3.096720 2.512711 1.082331 0.000000 16 H 2.128248 2.504827 3.096706 1.082961 1.815405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2793551 3.6249685 2.3385718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9295109130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100207989069 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=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=5.86D-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 0.016863914 -0.007069772 0.007174991 2 1 -0.000086973 -0.000286863 -0.000377838 3 1 0.001749636 -0.000641885 0.000897654 4 6 0.001068939 -0.002060651 0.000271479 5 1 -0.000081222 0.000211480 -0.000345914 6 6 0.001069995 0.002051119 0.000279281 7 1 -0.000083115 -0.000210748 -0.000344874 8 6 0.016860989 0.006994618 0.007158135 9 1 -0.000086543 0.000289366 -0.000376869 10 1 0.001751856 0.000634563 0.000895114 11 6 -0.018884760 0.001488332 -0.007411615 12 1 -0.000313278 -0.000073608 -0.000015716 13 1 -0.000331360 -0.000080788 -0.000196569 14 6 -0.018856980 -0.001403021 -0.007396086 15 1 -0.000331737 0.000082675 -0.000196740 16 1 -0.000309363 0.000075183 -0.000014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.018884760 RMS 0.005804301 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= -0.0001422406 Current lowest Hessian eigenvalue = 0.0000207195 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003502 at pt 34 Maximum DWI gradient std dev = 0.005487891 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30606 # 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 0.450511 -1.448707 0.550856 2 1 0 -0.004368 -1.040312 1.446609 3 1 0 0.315927 -2.515738 0.450371 4 6 0 1.232047 -0.729641 -0.274830 5 1 0 1.800973 -1.211816 -1.071220 6 6 0 1.235296 0.724443 -0.275084 7 1 0 1.806329 1.203803 -1.071664 8 6 0 0.457054 1.447223 0.550451 9 1 0 0.000342 1.041080 1.446292 10 1 0 0.327119 2.514792 0.449657 11 6 0 -1.589775 -0.665493 -0.291745 12 1 0 -1.306347 -1.250432 -1.157745 13 1 0 -1.999082 -1.253937 0.518964 14 6 0 -1.587338 0.671766 -0.291136 15 1 0 -1.994188 1.260970 0.520241 16 1 0 -1.301814 1.256471 -1.156599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084470 0.000000 3 H 1.080169 1.808856 0.000000 4 C 1.345218 2.142099 2.134323 0.000000 5 H 2.123911 3.102923 2.494156 1.091058 0.000000 6 C 2.453700 2.759593 3.445330 1.454087 2.168622 7 H 3.392141 3.828364 4.286359 2.168629 2.415625 8 C 2.895937 2.683997 3.966736 2.453658 3.392112 9 H 2.683933 2.081398 3.707075 2.759494 3.828273 10 H 3.966711 3.707096 5.030543 3.445304 4.286364 11 C 2.342257 2.382411 2.757870 2.822602 3.521821 12 H 2.458694 2.919240 2.611285 2.737554 3.108764 13 H 2.457531 2.210215 2.637445 3.368262 4.119573 14 C 3.059115 2.908052 3.785821 3.148514 3.954373 15 H 3.649636 3.180164 4.427758 3.873405 4.801111 16 H 3.647470 3.706113 4.407834 3.338055 3.965730 6 7 8 9 10 6 C 0.000000 7 H 1.091057 0.000000 8 C 1.345206 2.123924 0.000000 9 H 2.142079 3.102928 1.084466 0.000000 10 H 2.134335 2.494228 1.080161 1.808837 0.000000 11 C 3.148528 3.954246 3.059800 2.908889 3.786604 12 H 3.337539 3.964773 3.647583 3.706679 4.407819 13 H 3.873719 4.801222 3.651008 3.181939 4.429371 14 C 2.823172 3.522679 2.342892 2.382388 2.758743 15 H 3.368972 4.120844 2.458494 2.209993 2.639227 16 H 2.738075 3.109750 2.458460 2.918397 2.610911 11 12 13 14 15 11 C 0.000000 12 H 1.082793 0.000000 13 H 1.082150 1.814180 0.000000 14 C 1.337262 2.127161 2.129349 0.000000 15 H 2.129350 3.097726 2.514911 1.082137 0.000000 16 H 2.127167 2.506908 3.097715 1.082788 1.814165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2512963 3.5696840 2.3116003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6143968888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000435 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971479769822E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-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= 31 RMS=3.32D-08 Max=2.71D-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 0.015784942 -0.006530150 0.006757002 2 1 0.000078340 -0.000365402 -0.000242318 3 1 0.001862622 -0.000624196 0.000910995 4 6 0.001214681 -0.001553047 0.000202085 5 1 -0.000022134 0.000192019 -0.000281456 6 6 0.001214032 0.001543959 0.000207470 7 1 -0.000023675 -0.000191610 -0.000280584 8 6 0.015784959 0.006460182 0.006742024 9 1 0.000078850 0.000366505 -0.000241938 10 1 0.001864634 0.000616311 0.000908892 11 6 -0.017919720 0.001024091 -0.006989383 12 1 -0.000487354 -0.000059474 -0.000096088 13 1 -0.000524736 -0.000067920 -0.000262816 14 6 -0.017896587 -0.000943604 -0.006976375 15 1 -0.000524945 0.000070455 -0.000262742 16 1 -0.000483908 0.000061881 -0.000094770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017919720 RMS 0.005465249 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 = 0.000001972 at pt 34 Maximum DWI gradient std dev = 0.004115948 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56735 # 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 0.466433 -1.455184 0.557596 2 1 0 -0.002967 -1.044938 1.444610 3 1 0 0.339259 -2.523339 0.461493 4 6 0 1.233329 -0.731113 -0.274603 5 1 0 1.801018 -1.209597 -1.074456 6 6 0 1.236577 0.725906 -0.274853 7 1 0 1.806357 1.201588 -1.074889 8 6 0 0.472977 1.453629 0.557178 9 1 0 0.001750 1.045715 1.444294 10 1 0 0.350475 2.522294 0.460755 11 6 0 -1.607905 -0.664430 -0.298785 12 1 0 -1.312954 -1.251282 -1.159428 13 1 0 -2.006389 -1.254861 0.515614 14 6 0 -1.605447 0.670785 -0.298163 15 1 0 -2.001497 1.261928 0.516893 16 1 0 -1.308382 1.257354 -1.158267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084173 0.000000 3 H 1.079983 1.808123 0.000000 4 C 1.343490 2.140703 2.133839 0.000000 5 H 2.122505 3.102768 2.494352 1.091321 0.000000 6 C 2.458302 2.762048 3.450359 1.457023 2.168901 7 H 3.393942 3.829936 4.288114 2.168906 2.411191 8 C 2.908821 2.693863 3.980366 2.458271 3.393920 9 H 2.693819 2.090659 3.717252 2.761977 3.829870 10 H 3.980347 3.717263 5.045646 3.450340 4.288119 11 C 2.379403 2.400008 2.797322 2.842119 3.538309 12 H 2.481122 2.922270 2.641084 2.745369 3.115411 13 H 2.481278 2.218288 2.667214 3.375579 4.126345 14 C 3.089459 2.923851 3.815938 3.166153 3.967678 15 H 3.670836 3.190049 4.450894 3.881080 4.806241 16 H 3.667699 3.712092 4.430799 3.345916 3.970043 6 7 8 9 10 6 C 0.000000 7 H 1.091320 0.000000 8 C 1.343481 2.122514 0.000000 9 H 2.140687 3.102771 1.084170 0.000000 10 H 2.133848 2.494406 1.079977 1.808105 0.000000 11 C 3.166178 3.967561 3.090132 2.924707 3.816722 12 H 3.345423 3.969108 3.667810 3.712683 4.430786 13 H 3.881380 4.806337 3.672180 3.191821 4.452497 14 C 2.842654 3.539132 2.379979 2.399961 2.798156 15 H 3.376285 4.127609 2.482216 2.218066 2.668978 16 H 2.745847 3.116353 2.480830 2.921397 2.640665 11 12 13 14 15 11 C 0.000000 12 H 1.082634 0.000000 13 H 1.081964 1.812907 0.000000 14 C 1.335217 2.126422 2.128639 0.000000 15 H 2.128638 3.098446 2.516795 1.081953 0.000000 16 H 2.126424 2.508640 3.098438 1.082631 1.812896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2238838 3.5140166 2.2844872 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2878653982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000443 0.000000 0.000030 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942700426214E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=6.19D-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 0.014523035 -0.005857092 0.006199392 2 1 0.000196993 -0.000411843 -0.000133025 3 1 0.001888741 -0.000578003 0.000883396 4 6 0.001289936 -0.001151877 0.000183543 5 1 0.000021163 0.000172330 -0.000224183 6 6 0.001288321 0.001143396 0.000187090 7 1 0.000019890 -0.000172167 -0.000223488 8 6 0.014524991 0.005793050 0.006186494 9 1 0.000197643 0.000411967 -0.000133012 10 1 0.001890486 0.000569928 0.000881653 11 6 -0.016675510 0.000705911 -0.006455279 12 1 -0.000600672 -0.000046689 -0.000152013 13 1 -0.000655171 -0.000055861 -0.000302691 14 6 -0.016656844 -0.000631470 -0.006444648 15 1 -0.000655281 0.000058819 -0.000302483 16 1 -0.000597721 0.000049603 -0.000150747 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675510 RMS 0.005049552 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 = 0.000001072 at pt 34 Maximum DWI gradient std dev = 0.003250706 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 1.82866 # 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 0.482147 -1.461395 0.564236 2 1 0 -0.000070 -1.050414 1.443634 3 1 0 0.364325 -2.530903 0.472945 4 6 0 1.234791 -0.732280 -0.274378 5 1 0 1.801546 -1.207448 -1.077234 6 6 0 1.238037 0.727064 -0.274624 7 1 0 1.806869 1.199439 -1.077659 8 6 0 0.488694 1.459770 0.563804 9 1 0 0.004655 1.051190 1.443316 10 1 0 0.375563 2.529752 0.472186 11 6 0 -1.626007 -0.663625 -0.305757 12 1 0 -1.321294 -1.251984 -1.161780 13 1 0 -2.015641 -1.255649 0.511535 14 6 0 -1.623531 0.670060 -0.305124 15 1 0 -2.010750 1.262757 0.512817 16 1 0 -1.316684 1.258097 -1.160604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083872 0.000000 3 H 1.079845 1.807448 0.000000 4 C 1.342145 2.139546 2.133365 0.000000 5 H 2.121256 3.102460 2.494032 1.091592 0.000000 6 C 2.462602 2.764914 3.454936 1.459348 2.168885 7 H 3.395695 3.831943 4.289611 2.168888 2.406893 8 C 2.921172 2.704444 3.993645 2.462579 3.395679 9 H 2.704415 2.101610 3.728589 2.764864 3.831897 10 H 3.993631 3.728593 5.060668 3.454922 4.289615 11 C 2.416120 2.419431 2.838050 2.861794 3.555143 12 H 2.505071 2.928215 2.673813 2.755203 3.124302 13 H 2.506801 2.230124 2.700370 3.384802 4.134904 14 C 3.119737 2.941736 3.847483 3.183945 3.981500 15 H 3.692990 3.203125 4.475983 3.890165 4.812875 16 H 3.688699 3.720854 4.455423 3.355149 3.976081 6 7 8 9 10 6 C 0.000000 7 H 1.091592 0.000000 8 C 1.342138 2.121263 0.000000 9 H 2.139534 3.102462 1.083870 0.000000 10 H 2.133371 2.494071 1.079840 1.807433 0.000000 11 C 3.183981 3.981391 3.120401 2.942602 3.848264 12 H 3.354676 3.975167 3.688808 3.721462 4.455412 13 H 3.890452 4.812960 3.694310 3.204890 4.477574 14 C 2.862298 3.555938 2.416645 2.419358 2.838846 15 H 3.385505 4.136162 2.507715 2.229898 2.702114 16 H 2.755641 3.125205 2.504725 2.927311 2.673353 11 12 13 14 15 11 C 0.000000 12 H 1.082494 0.000000 13 H 1.081792 1.811661 0.000000 14 C 1.333687 2.125902 2.128154 0.000000 15 H 2.128153 3.098958 2.518411 1.081783 0.000000 16 H 2.125902 2.510085 3.098953 1.082492 1.811653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1974694 3.4583268 2.2574118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9546612287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000444 -0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916053183891E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013205855 -0.005146427 0.005590844 2 1 0.000275443 -0.000430123 -0.000050365 3 1 0.001844883 -0.000514674 0.000827710 4 6 0.001326264 -0.000845952 0.000193336 5 1 0.000050195 0.000153469 -0.000177073 6 6 0.001324208 0.000838090 0.000195499 7 1 0.000049129 -0.000153484 -0.000176547 8 6 0.013209017 0.005088455 0.005579970 9 1 0.000276228 0.000429583 -0.000050567 10 1 0.001846325 0.000506753 0.000826268 11 6 -0.015318770 0.000490494 -0.005877662 12 1 -0.000661861 -0.000035774 -0.000186320 13 1 -0.000731662 -0.000044995 -0.000320544 14 6 -0.015304131 -0.000422532 -0.005869116 15 1 -0.000731734 0.000048181 -0.000320278 16 1 -0.000659390 0.000038936 -0.000185155 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318770 RMS 0.004606410 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 = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002726249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.08998 # 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 0.497682 -1.467309 0.570754 2 1 0 0.004069 -1.056535 1.443531 3 1 0 0.390669 -2.538277 0.484516 4 6 0 1.236432 -0.733208 -0.274123 5 1 0 1.802458 -1.205358 -1.079644 6 6 0 1.239676 0.727982 -0.274367 7 1 0 1.807766 1.197348 -1.080062 8 6 0 0.504234 1.465617 0.570310 9 1 0 0.008807 1.057301 1.443209 10 1 0 0.401929 2.537013 0.483738 11 6 0 -1.644098 -0.662999 -0.312657 12 1 0 -1.331033 -1.252562 -1.164674 13 1 0 -2.026544 -1.256317 0.506883 14 6 0 -1.641606 0.669515 -0.312015 15 1 0 -2.021654 1.263471 0.508168 16 1 0 -1.326390 1.258722 -1.163483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.079750 1.806855 0.000000 4 C 1.341072 2.138596 2.132867 0.000000 5 H 2.120112 3.102058 2.493274 1.091868 0.000000 6 C 2.466594 2.768104 3.459069 1.461193 2.168640 7 H 3.397339 3.834297 4.290800 2.168642 2.402712 8 C 2.932933 2.715498 4.006422 2.466578 3.397328 9 H 2.715481 2.113842 3.740734 2.768071 3.834267 10 H 4.006413 3.740734 5.075303 3.459060 4.290803 11 C 2.452458 2.440393 2.879658 2.881643 3.572278 12 H 2.530223 2.936606 2.708718 2.766711 3.135000 13 H 2.533834 2.245131 2.736209 3.395678 4.144987 14 C 3.149897 2.961323 3.880017 3.201901 3.995745 15 H 3.715930 3.218833 4.502572 3.900491 4.820798 16 H 3.710265 3.731898 4.481227 3.365532 3.983517 6 7 8 9 10 6 C 0.000000 7 H 1.091868 0.000000 8 C 1.341066 2.120116 0.000000 9 H 2.138588 3.102059 1.083570 0.000000 10 H 2.132871 2.493302 1.079746 1.806842 0.000000 11 C 3.201944 3.995644 3.150550 2.962194 3.880793 12 H 3.365078 3.982622 3.710373 3.732519 4.481217 13 H 3.900768 4.820872 3.717228 3.220589 4.504151 14 C 2.882121 3.573048 2.452938 2.440298 2.880418 15 H 3.396378 4.146240 2.534725 2.244900 2.737930 16 H 2.767112 3.135866 2.529827 2.935671 2.708219 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081636 1.810484 0.000000 14 C 1.332516 2.125526 2.127816 0.000000 15 H 2.127814 3.099320 2.519794 1.081629 0.000000 16 H 2.125525 2.511289 3.099317 1.082370 1.810478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722566 3.4028223 2.2304737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6180097877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000438 -0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891669667461E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 0.011901502 -0.004450429 0.004980795 2 1 0.000323543 -0.000425871 0.000009712 3 1 0.001748446 -0.000443289 0.000754777 4 6 0.001343806 -0.000617494 0.000216198 5 1 0.000067740 0.000135703 -0.000140042 6 6 0.001341655 0.000610194 0.000217336 7 1 0.000066833 -0.000135840 -0.000139664 8 6 0.011905327 0.004398397 0.004971753 9 1 0.000324425 0.000424894 0.000009398 10 1 0.001749583 0.000435757 0.000753589 11 6 -0.013943634 0.000343821 -0.005295545 12 1 -0.000683019 -0.000026769 -0.000203447 13 1 -0.000766343 -0.000035389 -0.000321993 14 6 -0.013932452 -0.000282329 -0.005288744 15 1 -0.000766416 0.000038653 -0.000321722 16 1 -0.000680997 0.000029991 -0.000202403 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943634 RMS 0.004163238 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442159 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.35131 # 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 0.513065 -1.472912 0.577144 2 1 0 0.009280 -1.063110 1.444180 3 1 0 0.417862 -2.545335 0.496031 4 6 0 1.238272 -0.733946 -0.273816 5 1 0 1.803672 -1.203324 -1.081769 6 6 0 1.241513 0.728711 -0.274059 7 1 0 1.808967 1.195311 -1.082181 8 6 0 0.519623 1.471152 0.576689 9 1 0 0.014033 1.063859 1.443854 10 1 0 0.429140 2.543955 0.495235 11 6 0 -1.662205 -0.662503 -0.319488 12 1 0 -1.341905 -1.253037 -1.168002 13 1 0 -2.038872 -1.256877 0.501778 14 6 0 -1.659701 0.669098 -0.318837 15 1 0 -2.033983 1.264083 0.503067 16 1 0 -1.337232 1.259249 -1.166795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083276 0.000000 3 H 1.079692 1.806355 0.000000 4 C 1.340197 2.137821 2.132338 0.000000 5 H 2.119041 3.101600 2.492170 1.092145 0.000000 6 C 2.470288 2.771528 3.462775 1.462660 2.168220 7 H 3.398843 3.836905 4.291661 2.168220 2.398641 8 C 2.944071 2.726807 4.018585 2.470277 3.398836 9 H 2.726797 2.126975 3.753362 2.771508 3.836887 10 H 4.018578 3.753359 5.089303 3.462769 4.291665 11 C 2.488476 2.462697 2.921781 2.901716 3.589689 12 H 2.556324 2.947078 2.745144 2.779629 3.147152 13 H 2.562173 2.262873 2.774112 3.408030 4.156396 14 C 3.179921 2.982327 3.913164 3.220062 4.010359 15 H 3.739530 3.236734 4.530260 3.911946 4.829845 16 H 3.732242 3.744816 4.507794 3.376901 3.992089 6 7 8 9 10 6 C 0.000000 7 H 1.092145 0.000000 8 C 1.340192 2.119044 0.000000 9 H 2.137816 3.101600 1.083275 0.000000 10 H 2.132341 2.492189 1.079690 1.806343 0.000000 11 C 3.220111 4.010263 3.180564 2.983199 3.913933 12 H 3.376463 3.991211 3.732350 3.745446 4.507783 13 H 3.912212 4.829908 3.740808 3.238478 4.531826 14 C 2.902171 3.590438 2.488917 2.462580 2.922509 15 H 3.408727 4.157644 2.563045 2.262639 2.775808 16 H 2.779995 3.147986 2.555885 2.946113 2.744610 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081497 1.809404 0.000000 14 C 1.331604 2.125248 2.127572 0.000000 15 H 2.127569 3.099571 2.520965 1.081491 0.000000 16 H 2.125246 2.512292 3.099569 1.082265 1.809400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1483620 3.3476072 2.2037216 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2800360400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000425 -0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869571379313E-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=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010646011 -0.003794822 0.004395201 2 1 0.000350339 -0.000404743 0.000052298 3 1 0.001615304 -0.000370574 0.000672928 4 6 0.001353882 -0.000449340 0.000242773 5 1 0.000076625 0.000119002 -0.000111712 6 6 0.001351847 0.000442482 0.000243163 7 1 0.000075847 -0.000119218 -0.000111462 8 6 0.010650052 0.003748464 0.004387775 9 1 0.000351278 0.000403497 0.000051924 10 1 0.001616150 0.000363597 0.000671960 11 6 -0.012602521 0.000242728 -0.004730769 12 1 -0.000675595 -0.000019538 -0.000207735 13 1 -0.000770470 -0.000027075 -0.000312193 14 6 -0.012594207 -0.000187463 -0.004725391 15 1 -0.000770565 0.000030310 -0.000311939 16 1 -0.000673977 0.000022693 -0.000206821 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602521 RMS 0.003735026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326992 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.61264 # 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 0.528317 -1.478188 0.583406 2 1 0 0.015466 -1.069960 1.445497 3 1 0 0.445496 -2.551980 0.507343 4 6 0 1.240339 -0.734535 -0.273444 5 1 0 1.805123 -1.201348 -1.083682 6 6 0 1.243577 0.729290 -0.273687 7 1 0 1.810405 1.193330 -1.084091 8 6 0 0.534881 1.476361 0.582940 9 1 0 0.020235 1.070686 1.445164 10 1 0 0.456789 2.550482 0.506532 11 6 0 -1.680364 -0.662102 -0.326253 12 1 0 -1.353705 -1.253427 -1.171671 13 1 0 -2.052457 -1.257337 0.496312 14 6 0 -1.677849 0.668776 -0.325595 15 1 0 -2.047571 1.264600 0.497605 16 1 0 -1.349005 1.259694 -1.170450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082990 0.000000 3 H 1.079664 1.805946 0.000000 4 C 1.339472 2.137190 2.131786 0.000000 5 H 2.118031 3.101110 2.490815 1.092420 0.000000 6 C 2.473694 2.775095 3.466075 1.463829 2.167669 7 H 3.400191 3.839675 4.292201 2.167669 2.394684 8 C 2.954556 2.738165 4.030042 2.473687 3.400187 9 H 2.738162 2.140651 3.766174 2.775084 3.839666 10 H 4.030038 3.766168 5.102474 3.466071 4.292203 11 C 2.524232 2.486219 2.964085 2.922078 3.607368 12 H 2.583180 2.959368 2.782526 2.793765 3.160482 13 H 2.591670 2.283061 2.813537 3.421747 4.168986 14 C 3.209813 3.004544 3.946600 3.238491 4.025314 15 H 3.763701 3.256500 4.558701 3.924463 4.839899 16 H 3.754510 3.759289 4.534764 3.389141 4.001598 6 7 8 9 10 6 C 0.000000 7 H 1.092420 0.000000 8 C 1.339468 2.118032 0.000000 9 H 2.137187 3.101110 1.082989 0.000000 10 H 2.131787 2.490827 1.079663 1.805937 0.000000 11 C 3.238544 4.025222 3.210446 3.005413 3.947360 12 H 3.388718 4.000735 3.754618 3.759925 4.534752 13 H 3.924720 4.839953 3.764960 3.258230 4.560253 14 C 2.922513 3.608100 2.524639 2.486083 2.964782 15 H 3.422441 4.170230 2.592524 2.282825 2.815207 16 H 2.794100 3.161287 2.582701 2.958375 2.781959 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081374 1.808434 0.000000 14 C 1.330880 2.125036 2.127387 0.000000 15 H 2.127384 3.099740 2.521942 1.081369 0.000000 16 H 2.125034 2.513126 3.099740 1.082175 1.808432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258583 3.2927210 2.1771745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9421203058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000403 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849710036402E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009457941 -0.003190580 0.003846970 2 1 0.000362675 -0.000371695 0.000081939 3 1 0.001459094 -0.000301197 0.000588238 4 6 0.001361815 -0.000326809 0.000267508 5 1 0.000079397 0.000103241 -0.000090419 6 6 0.001359968 0.000320312 0.000267405 7 1 0.000078725 -0.000103498 -0.000090269 8 6 0.009461911 0.003149506 0.003840868 9 1 0.000363608 0.000370282 0.000081577 10 1 0.001459685 0.000294898 0.000587448 11 6 -0.011324014 0.000172133 -0.004195166 12 1 -0.000648863 -0.000013882 -0.000202892 13 1 -0.000753103 -0.000020066 -0.000295204 14 6 -0.011318012 -0.000122731 -0.004190920 15 1 -0.000753228 0.000023196 -0.000294976 16 1 -0.000647598 0.000016891 -0.000202111 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324014 RMS 0.003329758 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002321038 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.87398 # 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 0.543450 -1.483121 0.589539 2 1 0 0.022584 -1.076914 1.447427 3 1 0 0.473189 -2.558137 0.518334 4 6 0 1.242676 -0.735006 -0.272996 5 1 0 1.806761 -1.199437 -1.085450 6 6 0 1.245911 0.729750 -0.273239 7 1 0 1.812030 1.191413 -1.085857 8 6 0 0.550020 1.481229 0.589063 9 1 0 0.027370 1.077612 1.447087 10 1 0 0.484496 2.556519 0.517508 11 6 0 -1.698610 -0.661772 -0.332954 12 1 0 -1.366276 -1.253744 -1.175604 13 1 0 -2.067180 -1.257705 0.490550 14 6 0 -1.696087 0.668525 -0.332290 15 1 0 -2.062298 1.265029 0.491847 16 1 0 -1.361554 1.260071 -1.174370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.079660 1.805624 0.000000 4 C 1.338864 2.136675 2.131224 0.000000 5 H 2.117078 3.100607 2.489297 1.092689 0.000000 6 C 2.476819 2.778715 3.468989 1.464760 2.167026 7 H 3.401379 3.842519 4.292441 2.167026 2.390856 8 C 2.964357 2.749377 4.040715 2.476816 3.401376 9 H 2.749378 2.154531 3.778889 2.778712 3.842516 10 H 4.040712 3.778882 5.114668 3.468987 4.292443 11 C 2.559774 2.510898 3.006260 2.942809 3.625322 12 H 2.610632 2.973296 2.820372 2.808990 3.174782 13 H 2.622214 2.305518 2.854009 3.436767 4.182654 14 C 3.239580 3.027834 3.980033 3.257260 4.040603 15 H 3.788376 3.277889 4.587590 3.938017 4.850884 16 H 3.776972 3.775070 4.561823 3.402179 4.011895 6 7 8 9 10 6 C 0.000000 7 H 1.092690 0.000000 8 C 1.338861 2.117078 0.000000 9 H 2.136673 3.100607 1.082716 0.000000 10 H 2.131225 2.489305 1.079659 1.805616 0.000000 11 C 3.257316 4.040513 3.240202 3.028698 3.980783 12 H 3.401770 4.011045 3.777078 3.775709 4.561808 13 H 3.938265 4.850929 3.789618 3.279605 4.589127 14 C 2.943227 3.626038 2.560152 2.510745 3.006928 15 H 3.437459 4.183895 2.623052 2.305281 2.855654 16 H 2.809297 3.175560 2.610119 2.972278 2.819774 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081267 1.807582 0.000000 14 C 1.330300 2.124870 2.127238 0.000000 15 H 2.127234 3.099848 2.522739 1.081263 0.000000 16 H 2.124869 2.513820 3.099849 1.082098 1.807580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1048007 3.2381654 2.1508364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6051708878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000373 -0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831992236912E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 0.008346603 -0.002641155 0.003341898 2 1 0.000365070 -0.000330829 0.000102105 3 1 0.001291117 -0.000238171 0.000505026 4 6 0.001369144 -0.000238137 0.000287136 5 1 0.000078079 0.000088322 -0.000074482 6 6 0.001367528 0.000231881 0.000286701 7 1 0.000077497 -0.000088598 -0.000074410 8 6 0.008350238 0.002605005 0.003336924 9 1 0.000365960 0.000329331 0.000101768 10 1 0.001291492 0.000232601 0.000504388 11 6 -0.010123000 0.000122289 -0.003694813 12 1 -0.000609807 -0.000009568 -0.000191842 13 1 -0.000721055 -0.000014338 -0.000273979 14 6 -0.010118815 -0.000078326 -0.003691457 15 1 -0.000721204 0.000017312 -0.000273779 16 1 -0.000608847 0.000012380 -0.000191183 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123000 RMS 0.002951514 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002372833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.13532 # 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 0.558469 -1.487688 0.595544 2 1 0 0.030625 -1.083805 1.449935 3 1 0 0.500582 -2.563746 0.528901 4 6 0 1.245332 -0.735384 -0.272464 5 1 0 1.808548 -1.197607 -1.087127 6 6 0 1.248564 0.730116 -0.272708 7 1 0 1.813804 1.189577 -1.087533 8 6 0 0.565045 1.485731 0.595059 9 1 0 0.035431 1.084469 1.449588 10 1 0 0.511899 2.562011 0.528062 11 6 0 -1.716981 -0.661497 -0.339595 12 1 0 -1.379501 -1.254003 -1.179736 13 1 0 -2.082957 -1.257989 0.484541 14 6 0 -1.714451 0.668329 -0.338925 15 1 0 -2.078079 1.265377 0.485842 16 1 0 -1.374759 1.260391 -1.178489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082462 0.000000 3 H 1.079673 1.805378 0.000000 4 C 1.338350 2.136251 2.130668 0.000000 5 H 2.116182 3.100104 2.487702 1.092949 0.000000 6 C 2.479667 2.782298 3.471539 1.465503 2.166327 7 H 3.402405 3.845352 4.292417 2.166326 2.387189 8 C 2.973427 2.760241 4.050531 2.479665 3.402404 9 H 2.760245 2.168279 3.791241 2.782299 3.845353 10 H 4.050529 3.791233 5.125770 3.471538 4.292419 11 C 2.595139 2.536708 3.048020 2.963995 3.643566 12 H 2.638551 2.988744 2.858248 2.825218 3.189892 13 H 2.653717 2.330141 2.895107 3.453068 4.197332 14 C 3.269221 3.052095 4.013205 3.276453 4.056235 15 H 3.813501 3.300722 4.616659 3.952611 4.862755 16 H 3.799539 3.791961 4.588694 3.415973 4.022877 6 7 8 9 10 6 C 0.000000 7 H 1.092950 0.000000 8 C 1.338347 2.116181 0.000000 9 H 2.136250 3.100103 1.082461 0.000000 10 H 2.130668 2.487705 1.079672 1.805371 0.000000 11 C 3.276510 4.056147 3.269833 3.052953 4.013943 12 H 3.415575 4.022037 3.799645 3.792602 4.588674 13 H 3.952849 4.862791 3.814725 3.302422 4.618179 14 C 2.964399 3.644269 2.595491 2.536541 3.048661 15 H 3.453760 4.198572 2.654541 2.329905 2.896727 16 H 2.825500 3.190646 2.638009 2.987704 2.857623 11 12 13 14 15 11 C 0.000000 12 H 1.082032 0.000000 13 H 1.081176 1.806844 0.000000 14 C 1.329828 2.124739 2.127110 0.000000 15 H 2.127106 3.099910 2.523371 1.081172 0.000000 16 H 2.124738 2.514399 3.099911 1.082033 1.806843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0852435 3.1839249 2.1247063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2698297337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000335 -0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816295234555E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 0.007316325 -0.002146806 0.002882175 2 1 0.000360249 -0.000285508 0.000115104 3 1 0.001120548 -0.000183203 0.000426368 4 6 0.001375002 -0.000174109 0.000299685 5 1 0.000074329 0.000074206 -0.000062417 6 6 0.001373606 0.000168011 0.000299053 7 1 0.000073826 -0.000074486 -0.000062402 8 6 0.007319454 0.002115195 0.002878138 9 1 0.000361057 0.000283985 0.000114805 10 1 0.001120748 0.000178377 0.000425854 11 6 -0.009006410 0.000086821 -0.003232478 12 1 -0.000563509 -0.000006346 -0.000176815 13 1 -0.000679318 -0.000009807 -0.000250580 14 6 -0.009003623 -0.000047858 -0.003229818 15 1 -0.000679482 0.000012593 -0.000250406 16 1 -0.000562804 0.000008934 -0.000176267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006410 RMS 0.002602192 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 = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.002441096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.39666 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573366 -1.491862 0.601420 2 1 0 0.039600 -1.090464 1.452999 3 1 0 0.527344 -2.568768 0.538966 4 6 0 1.248362 -0.735687 -0.271845 5 1 0 1.810464 -1.195879 -1.088755 6 6 0 1.251591 0.730405 -0.272090 7 1 0 1.815709 1.187841 -1.089161 8 6 0 0.579949 1.489840 0.600927 9 1 0 0.044425 1.091090 1.452646 10 1 0 0.538669 2.566917 0.538114 11 6 0 -1.735510 -0.661264 -0.346173 12 1 0 -1.393284 -1.254214 -1.184007 13 1 0 -2.099723 -1.258197 0.478324 14 6 0 -1.732975 0.668177 -0.345498 15 1 0 -2.094850 1.265654 0.479630 16 1 0 -1.388526 1.260665 -1.182748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082227 0.000000 3 H 1.079697 1.805196 0.000000 4 C 1.337913 2.135897 2.130133 0.000000 5 H 2.115351 3.099611 2.486101 1.093197 0.000000 6 C 2.482233 2.785753 3.473743 1.466095 2.165606 7 H 3.403275 3.848092 4.292177 2.165605 2.383725 8 C 2.981710 2.770555 4.059422 2.482232 3.403275 9 H 2.770560 2.181559 3.802970 2.785757 3.848095 10 H 4.059421 3.802962 5.135697 3.473743 4.292179 11 C 2.630349 2.563640 3.089102 2.985725 3.662127 12 H 2.666822 3.005624 2.895773 2.842394 3.205695 13 H 2.686104 2.356868 2.936452 3.470654 4.212978 14 C 3.298732 3.077244 4.045878 3.296153 4.072235 15 H 3.839024 3.324849 4.645666 3.968267 4.875495 16 H 3.822131 3.809792 4.615129 3.430502 4.034475 6 7 8 9 10 6 C 0.000000 7 H 1.093197 0.000000 8 C 1.337911 2.115349 0.000000 9 H 2.135897 3.099611 1.082225 0.000000 10 H 2.130132 2.486102 1.079696 1.805190 0.000000 11 C 3.296210 4.072146 3.299333 3.078094 4.046604 12 H 3.430112 4.033641 3.822234 3.810432 4.615104 13 H 3.968496 4.875522 3.840232 3.326533 4.647169 14 C 2.986117 3.662819 2.630679 2.563460 3.089717 15 H 3.471345 4.214217 2.686916 2.356635 2.938048 16 H 2.842656 3.206429 2.666254 3.004564 2.895123 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081099 1.806216 0.000000 14 C 1.329443 2.124635 2.126994 0.000000 15 H 2.126990 3.099938 2.523857 1.081096 0.000000 16 H 2.124633 2.514884 3.099940 1.081977 1.806216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0672476 3.1299817 2.0987840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9366168884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000289 -0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802477471466E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006368929 -0.001706823 0.002467975 2 1 0.000349708 -0.000238520 0.000122342 3 1 0.000954704 -0.000136957 0.000354448 4 6 0.001377026 -0.000127819 0.000304123 5 1 0.000069493 0.000060940 -0.000052958 6 6 0.001375823 0.000121824 0.000303396 7 1 0.000069062 -0.000061213 -0.000052982 8 6 0.006371446 0.001679367 0.002464711 9 1 0.000350408 0.000237016 0.000122087 10 1 0.000954772 0.000132855 0.000354035 11 6 -0.007976547 0.000061477 -0.002809032 12 1 -0.000513614 -0.000003980 -0.000159495 13 1 -0.000631554 -0.000006343 -0.000226422 14 6 -0.007974812 -0.000027079 -0.002806914 15 1 -0.000631726 0.000008920 -0.000226271 16 1 -0.000513117 0.000006334 -0.000159044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976547 RMS 0.002282447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.65799 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588129 -1.495607 0.607163 2 1 0 0.049511 -1.096723 1.456596 3 1 0 0.553176 -2.573171 0.548472 4 6 0 1.251823 -0.735930 -0.271138 5 1 0 1.812510 -1.194279 -1.090362 6 6 0 1.255049 0.730633 -0.271386 7 1 0 1.817742 1.186233 -1.090769 8 6 0 0.594717 1.493522 0.606663 9 1 0 0.054355 1.097306 1.456235 10 1 0 0.564505 2.571209 0.547609 11 6 0 -1.754225 -0.661065 -0.352683 12 1 0 -1.407551 -1.254386 -1.188362 13 1 0 -2.117427 -1.258339 0.471931 14 6 0 -1.751688 0.668058 -0.352003 15 1 0 -2.112560 1.265868 0.473240 16 1 0 -1.402780 1.260903 -1.187091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082013 0.000000 3 H 1.079727 1.805066 0.000000 4 C 1.337540 2.135600 2.129630 0.000000 5 H 2.114592 3.099141 2.484561 1.093427 0.000000 6 C 2.484507 2.788991 3.475617 1.466566 2.164896 7 H 3.403996 3.850662 4.291778 2.164895 2.380518 8 C 2.989136 2.780109 4.067321 2.484507 3.403996 9 H 2.780115 2.194035 3.813825 2.788997 3.850666 10 H 4.067321 3.813818 5.144393 3.475618 4.291779 11 C 2.665405 2.591670 3.129270 3.008085 3.681044 12 H 2.695335 3.023853 2.932616 2.860483 3.222112 13 H 2.719304 2.385646 2.977711 3.489542 4.229570 14 C 3.328091 3.103192 4.077845 3.316443 4.088640 15 H 3.864893 3.350131 4.674401 3.985017 4.889105 16 H 3.844660 3.828398 4.640912 3.445755 4.046649 6 7 8 9 10 6 C 0.000000 7 H 1.093427 0.000000 8 C 1.337538 2.114590 0.000000 9 H 2.135600 3.099140 1.082012 0.000000 10 H 2.129629 2.484560 1.079727 1.805061 0.000000 11 C 3.316499 4.088549 3.328681 3.104033 4.078558 12 H 3.445371 4.045820 3.844761 3.829036 4.640881 13 H 3.985238 4.889122 3.866085 3.351799 4.675887 14 C 3.008468 3.681726 2.665717 2.591481 3.129862 15 H 3.490234 4.230809 2.720106 2.385417 2.979283 16 H 2.860727 3.222828 2.694746 3.022777 2.931944 11 12 13 14 15 11 C 0.000000 12 H 1.081929 0.000000 13 H 1.081036 1.805688 0.000000 14 C 1.329126 2.124551 2.126884 0.000000 15 H 2.126881 3.099941 2.524211 1.081033 0.000000 16 H 2.124550 2.515294 3.099944 1.081930 1.805689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0508815 3.0763277 2.0730749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6060282812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000236 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790386040574E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005504940 -0.001320534 0.002098314 2 1 0.000334261 -0.000192220 0.000124629 3 1 0.000799248 -0.000099319 0.000290719 4 6 0.001372137 -0.000094184 0.000300205 5 1 0.000064636 0.000048646 -0.000045071 6 6 0.001371093 0.000088270 0.000299452 7 1 0.000064269 -0.000048910 -0.000045120 8 6 0.005506798 0.001296852 0.002095687 9 1 0.000334836 0.000190771 0.000124418 10 1 0.000799221 0.000095896 0.000290386 11 6 -0.007033043 0.000043348 -0.002424279 12 1 -0.000462723 -0.000002263 -0.000141145 13 1 -0.000580516 -0.000003780 -0.000202485 14 6 -0.007032079 -0.000013092 -0.002422580 15 1 -0.000580686 0.000006139 -0.000202353 16 1 -0.000462391 0.000004382 -0.000140777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033043 RMS 0.001992200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.91932 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602732 -1.498887 0.612767 2 1 0 0.060339 -1.102419 1.460685 3 1 0 0.577823 -2.576939 0.557393 4 6 0 1.255771 -0.736125 -0.270348 5 1 0 1.814707 -1.192838 -1.091958 6 6 0 1.258994 0.730811 -0.270598 7 1 0 1.819928 1.184783 -1.092366 8 6 0 0.609324 1.496739 0.612261 9 1 0 0.065200 1.102955 1.460319 10 1 0 0.589155 2.574871 0.556519 11 6 0 -1.773148 -0.660893 -0.359116 12 1 0 -1.422233 -1.254526 -1.192748 13 1 0 -2.136025 -1.258422 0.465389 14 6 0 -1.770609 0.667967 -0.358432 15 1 0 -2.131165 1.266027 0.466703 16 1 0 -1.417452 1.261112 -1.191467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081824 0.000000 3 H 1.079760 1.804975 0.000000 4 C 1.337221 2.135347 2.129170 0.000000 5 H 2.113915 3.098705 2.483138 1.093636 0.000000 6 C 2.486477 2.791926 3.477179 1.466940 2.164227 7 H 3.404575 3.852988 4.291280 2.164226 2.377627 8 C 2.995634 2.788697 4.074169 2.486478 3.404575 9 H 2.788704 2.205379 3.823569 2.791932 3.852994 10 H 4.074169 3.823562 5.151823 3.477180 4.291280 11 C 2.700296 2.620744 3.168326 3.031153 3.700369 12 H 2.723982 3.043331 2.968500 2.879456 3.239096 13 H 2.753241 2.416395 3.018597 3.509756 4.247107 14 C 3.357266 3.129828 4.108928 3.337395 4.105502 15 H 3.891051 3.376422 4.702683 4.002898 4.903606 16 H 3.867040 3.847604 4.665862 3.461724 4.059387 6 7 8 9 10 6 C 0.000000 7 H 1.093636 0.000000 8 C 1.337219 2.113914 0.000000 9 H 2.135347 3.098704 1.081823 0.000000 10 H 2.129169 2.483137 1.079760 1.804971 0.000000 11 C 3.337448 4.105408 3.357845 3.130659 4.109627 12 H 3.461344 4.058561 3.867136 3.848238 4.665823 13 H 4.003109 4.903613 3.892227 3.378073 4.704152 14 C 3.031527 3.701042 2.700590 2.620546 3.168896 15 H 3.510448 4.248345 2.754033 2.416171 3.020146 16 H 2.879684 3.239796 2.723376 3.042242 2.967809 11 12 13 14 15 11 C 0.000000 12 H 1.081889 0.000000 13 H 1.080985 1.805252 0.000000 14 C 1.328863 2.124484 2.126779 0.000000 15 H 2.126775 3.099928 2.524454 1.080983 0.000000 16 H 2.124483 2.515643 3.099930 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): 4.0362172 3.0229738 2.0475906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2785901712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000178 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779862434547E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004724104 -0.000987539 0.001771417 2 1 0.000314459 -0.000148619 0.000122485 3 1 0.000658294 -0.000069609 0.000235940 4 6 0.001357233 -0.000069541 0.000288484 5 1 0.000060534 0.000037504 -0.000037986 6 6 0.001356313 0.000063717 0.000287754 7 1 0.000060225 -0.000037759 -0.000038051 8 6 0.004725309 0.000967255 0.001769312 9 1 0.000314906 0.000147252 0.000122314 10 1 0.000658203 0.000066797 0.000235673 11 6 -0.006174024 0.000030389 -0.002077414 12 1 -0.000412669 -0.000001023 -0.000122695 13 1 -0.000528326 -0.000001944 -0.000179458 14 6 -0.006173608 -0.000003876 -0.002076040 15 1 -0.000528489 0.000004083 -0.000179340 16 1 -0.000412463 0.000002913 -0.000122396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174024 RMS 0.001730879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002507420 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.18065 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617146 -1.501668 0.618223 2 1 0 0.072024 -1.107401 1.465207 3 1 0 0.601093 -2.580066 0.565734 4 6 0 1.260257 -0.736281 -0.269482 5 1 0 1.817108 -1.191585 -1.093531 6 6 0 1.263477 0.730949 -0.269734 7 1 0 1.822318 1.183519 -1.093942 8 6 0 0.623741 1.499459 0.617710 9 1 0 0.076900 1.107886 1.464835 10 1 0 0.612425 2.577898 0.564851 11 6 0 -1.792290 -0.660743 -0.365457 12 1 0 -1.437266 -1.254641 -1.197115 13 1 0 -2.155475 -1.258457 0.458727 14 6 0 -1.789750 0.667899 -0.364769 15 1 0 -2.150622 1.266141 0.460045 16 1 0 -1.432478 1.261296 -1.195823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081659 0.000000 3 H 1.079794 1.804912 0.000000 4 C 1.336948 2.135128 2.128761 0.000000 5 H 2.113330 3.098313 2.481881 1.093820 0.000000 6 C 2.488130 2.794479 3.478445 1.467234 2.163628 7 H 3.405023 3.855008 4.290745 2.163627 2.375110 8 C 3.001134 2.796133 4.079919 2.488131 3.405024 9 H 2.796139 2.215293 3.831991 2.794485 3.855013 10 H 4.079919 3.831985 5.157977 3.478446 4.290745 11 C 2.734989 2.650755 3.206120 3.054989 3.720166 12 H 2.752650 3.063917 3.003214 2.899281 3.256632 13 H 2.787834 2.448994 3.058884 3.531314 4.265606 14 C 3.386214 3.157009 4.138991 3.359069 4.122887 15 H 3.917439 3.403558 4.730372 4.021940 4.919034 16 H 3.889177 3.867212 4.689836 3.478397 4.072702 6 7 8 9 10 6 C 0.000000 7 H 1.093820 0.000000 8 C 1.336946 2.113329 0.000000 9 H 2.135129 3.098313 1.081658 0.000000 10 H 2.128761 2.481880 1.079794 1.804909 0.000000 11 C 3.359119 4.122788 3.386782 3.157829 4.139677 12 H 3.478019 4.071874 3.889268 3.867843 4.689788 13 H 4.022142 4.919031 3.918599 3.405192 4.731824 14 C 3.055356 3.720832 2.735269 2.650551 3.206670 15 H 3.532008 4.266844 2.788618 2.448775 3.060412 16 H 2.899497 3.257319 2.752029 3.062818 3.002506 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804896 0.000000 14 C 1.328644 2.124431 2.126675 0.000000 15 H 2.126672 3.099903 2.524603 1.080944 0.000000 16 H 2.124430 2.515942 3.099905 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): 4.0233196 2.9699556 2.0223490 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9548707228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000116 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770747384923E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.004025440 -0.000707466 0.001484830 2 1 0.000290887 -0.000109380 0.000116403 3 1 0.000534451 -0.000046804 0.000190194 4 6 0.001329829 -0.000051311 0.000270334 5 1 0.000057642 0.000027708 -0.000031224 6 6 0.001329015 0.000045607 0.000269654 7 1 0.000057386 -0.000027957 -0.000031293 8 6 0.004026047 0.000690212 0.001483151 9 1 0.000291206 0.000108115 0.000116269 10 1 0.000534321 0.000044530 0.000189978 11 6 -0.005396756 0.000021129 -0.001767240 12 1 -0.000364699 -0.000000123 -0.000104807 13 1 -0.000476657 -0.000000665 -0.000157834 14 6 -0.005396715 0.000002020 -0.001766117 15 1 -0.000476809 0.000002590 -0.000157731 16 1 -0.000364589 0.000001795 -0.000104566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396756 RMS 0.001497513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002462712 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.44197 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631335 -1.503927 0.623517 2 1 0 0.084458 -1.111549 1.470068 3 1 0 0.622866 -2.582562 0.573528 4 6 0 1.265321 -0.736408 -0.268549 5 1 0 1.819792 -1.190543 -1.095051 6 6 0 1.268538 0.731054 -0.268803 7 1 0 1.824991 1.182466 -1.095465 8 6 0 0.637932 1.501657 0.622998 9 1 0 0.089346 1.111980 1.469691 10 1 0 0.634195 2.580300 0.572635 11 6 0 -1.811652 -0.660610 -0.371689 12 1 0 -1.452583 -1.254736 -1.201408 13 1 0 -2.175737 -1.258451 0.451968 14 6 0 -1.809112 0.667849 -0.370997 15 1 0 -2.170893 1.266217 0.453291 16 1 0 -1.447791 1.261461 -1.200107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081519 0.000000 3 H 1.079825 1.804867 0.000000 4 C 1.336715 2.134938 2.128409 0.000000 5 H 2.112845 3.097976 2.480826 1.093975 0.000000 6 C 2.489458 2.796588 3.479434 1.467465 2.163123 7 H 3.405352 3.856672 4.290230 2.163122 2.373015 8 C 3.005592 2.802268 4.084546 2.489459 3.405353 9 H 2.802273 2.223535 3.838931 2.796593 3.856677 10 H 4.084546 3.838925 5.162874 3.479434 4.290231 11 C 2.769441 2.681538 3.242563 3.079634 3.740516 12 H 2.781216 3.085415 3.036611 2.919913 3.274732 13 H 2.823003 2.483263 3.098424 3.554231 4.285106 14 C 3.414888 3.184555 4.167951 3.381505 4.140872 15 H 3.944003 3.431358 4.757378 4.042168 4.935443 16 H 3.910978 3.887004 4.712740 3.495749 4.086620 6 7 8 9 10 6 C 0.000000 7 H 1.093976 0.000000 8 C 1.336714 2.112844 0.000000 9 H 2.134938 3.097976 1.081519 0.000000 10 H 2.128409 2.480825 1.079825 1.804864 0.000000 11 C 3.381550 4.140767 3.415444 3.185364 4.168623 12 H 3.495370 4.085789 3.911063 3.887629 4.712682 13 H 4.042360 4.935429 3.945147 3.432974 4.758813 14 C 3.079995 3.741175 2.769709 2.681330 3.243095 15 H 3.554926 4.286344 2.823779 2.483050 3.099931 16 H 2.920120 3.275408 2.780584 3.084308 3.035889 11 12 13 14 15 11 C 0.000000 12 H 1.081827 0.000000 13 H 1.080918 1.804610 0.000000 14 C 1.328462 2.124389 2.126575 0.000000 15 H 2.126572 3.099871 2.524674 1.080916 0.000000 16 H 2.124389 2.516202 3.099874 1.081828 1.804611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122328 2.9173351 1.9973699 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6354489284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= 0.000052 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762885148955E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003407079 -0.000479474 0.001235509 2 1 0.000264317 -0.000075764 0.000107029 3 1 0.000428842 -0.000029756 0.000152890 4 6 0.001288574 -0.000037686 0.000247832 5 1 0.000056097 0.000019423 -0.000024581 6 6 0.001287849 0.000032152 0.000247223 7 1 0.000055886 -0.000019669 -0.000024650 8 6 0.003407173 0.000464892 0.001234171 9 1 0.000264525 0.000074617 0.000106925 10 1 0.000428690 0.000027937 0.000152714 11 6 -0.004697936 0.000014489 -0.001492258 12 1 -0.000319600 0.000000545 -0.000087910 13 1 -0.000426830 0.000000207 -0.000137968 14 6 -0.004698138 0.000005652 -0.001491335 15 1 -0.000426969 0.000001512 -0.000137876 16 1 -0.000319559 0.000000923 -0.000087716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698138 RMS 0.001290764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002399607 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.70329 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645265 -1.505658 0.628631 2 1 0 0.097485 -1.114789 1.475149 3 1 0 0.643104 -2.584450 0.580827 4 6 0 1.270990 -0.736510 -0.267559 5 1 0 1.822863 -1.189729 -1.096463 6 6 0 1.274203 0.731131 -0.267815 7 1 0 1.828052 1.181638 -1.096881 8 6 0 0.651861 1.503328 0.628107 9 1 0 0.102382 1.115164 1.474767 10 1 0 0.654427 2.582102 0.579926 11 6 0 -1.831227 -0.660491 -0.377788 12 1 0 -1.468110 -1.254813 -1.205573 13 1 0 -2.196779 -1.258414 0.445134 14 6 0 -1.828689 0.667814 -0.377093 15 1 0 -2.191942 1.266265 0.446462 16 1 0 -1.463317 1.261611 -1.204263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079853 1.804831 0.000000 4 C 1.336517 2.134769 2.128117 0.000000 5 H 2.112463 3.097698 2.479996 1.094100 0.000000 6 C 2.490463 2.798216 3.480166 1.467644 2.162727 7 H 3.405575 3.857950 4.289782 2.162727 2.371373 8 C 3.008993 2.807018 4.088060 2.490464 3.405575 9 H 2.807022 2.229958 3.844301 2.798221 3.857954 10 H 4.088060 3.844296 5.166564 3.480167 4.289782 11 C 2.803604 2.712876 3.277632 3.105105 3.761510 12 H 2.809551 3.107566 3.068612 2.941288 3.293424 13 H 2.858673 2.518969 3.137151 3.578510 4.305666 14 C 3.443241 3.212261 4.195783 3.404722 4.159542 15 H 3.970703 3.459638 4.783675 4.063598 4.952897 16 H 3.932352 3.906741 4.734526 3.513734 4.101178 6 7 8 9 10 6 C 0.000000 7 H 1.094100 0.000000 8 C 1.336516 2.112462 0.000000 9 H 2.134770 3.097698 1.081403 0.000000 10 H 2.128117 2.479995 1.079853 1.804828 0.000000 11 C 3.404762 4.159430 3.443786 3.213060 4.196439 12 H 3.513353 4.100341 3.932429 3.907359 4.734458 13 H 4.063780 4.952871 3.971831 3.461236 4.785092 14 C 3.105461 3.762163 2.803861 2.712663 3.278147 15 H 3.579207 4.306905 2.859442 2.518763 3.138640 16 H 2.941489 3.294091 2.808911 3.106454 3.067876 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080899 1.804385 0.000000 14 C 1.328308 2.124357 2.126477 0.000000 15 H 2.126474 3.099836 2.524683 1.080897 0.000000 16 H 2.124357 2.516429 3.099839 1.081805 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): 4.0029632 2.8651976 1.9726699 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3208473603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000011 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756127247897E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002865943 -0.000301657 0.001019915 2 1 0.000235756 -0.000048534 0.000095223 3 1 0.000341232 -0.000017375 0.000122914 4 6 0.001233578 -0.000027427 0.000223476 5 1 0.000055737 0.000012739 -0.000018097 6 6 0.001232935 0.000022118 0.000222943 7 1 0.000055568 -0.000012985 -0.000018160 8 6 0.002865633 0.000289401 0.001018848 9 1 0.000235871 0.000047514 0.000095145 10 1 0.000341072 0.000015934 0.000122770 11 6 -0.004073760 0.000009674 -0.001250659 12 1 -0.000277806 0.000001067 -0.000072233 13 1 -0.000379857 0.000000805 -0.000120098 14 6 -0.004074109 0.000007792 -0.001249892 15 1 -0.000379981 0.000000722 -0.000120016 16 1 -0.000277811 0.000000212 -0.000072077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074109 RMS 0.001108946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002333870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.96461 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658902 -1.506879 0.633540 2 1 0 0.110907 -1.117109 1.480307 3 1 0 0.661846 -2.585776 0.587684 4 6 0 1.277275 -0.736593 -0.266516 5 1 0 1.826444 -1.189142 -1.097703 6 6 0 1.280485 0.731187 -0.266775 7 1 0 1.831624 1.181036 -1.098125 8 6 0 0.665495 1.504490 0.633011 9 1 0 0.115808 1.117426 1.479921 10 1 0 0.673162 2.583348 0.586774 11 6 0 -1.851001 -0.660384 -0.383731 12 1 0 -1.483760 -1.254876 -1.209548 13 1 0 -2.218580 -1.258352 0.438241 14 6 0 -1.848465 0.667792 -0.383032 15 1 0 -2.213752 1.266291 0.439573 16 1 0 -1.478967 1.261746 -1.208229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079876 1.804797 0.000000 4 C 1.336348 2.134619 2.127884 0.000000 5 H 2.112183 3.097482 2.479396 1.094194 0.000000 6 C 2.491159 2.799359 3.480670 1.467783 2.162447 7 H 3.405705 3.858841 4.289430 2.162447 2.370184 8 C 3.011376 2.810385 4.090519 2.491160 3.405706 9 H 2.810389 2.234541 3.848110 2.799363 3.858845 10 H 4.090519 3.848106 5.169137 3.480670 4.289430 11 C 2.837429 2.744507 3.311372 3.131398 3.783245 12 H 2.837513 3.130058 3.099187 2.963315 3.312745 13 H 2.894790 2.555848 3.175097 3.604152 4.327370 14 C 3.471239 3.239914 4.222518 3.428720 4.178985 15 H 3.997528 3.488232 4.809306 4.086242 4.971474 16 H 3.953211 3.926179 4.755188 3.532286 4.116407 6 7 8 9 10 6 C 0.000000 7 H 1.094195 0.000000 8 C 1.336348 2.112182 0.000000 9 H 2.134620 3.097482 1.081310 0.000000 10 H 2.127883 2.479395 1.079876 1.804795 0.000000 11 C 3.428754 4.178865 3.471772 3.240701 4.223160 12 H 3.531900 4.115562 3.953280 3.926790 4.755108 13 H 4.086412 4.971437 3.998640 3.489811 4.810706 14 C 3.131751 3.783892 2.837676 2.744291 3.311870 15 H 3.604852 4.328609 2.895552 2.555648 3.176568 16 H 2.963512 3.313405 2.836866 3.128943 3.098440 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804212 0.000000 14 C 1.328178 2.124333 2.126382 0.000000 15 H 2.126380 3.099801 2.524647 1.080886 0.000000 16 H 2.124333 2.516627 3.099804 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): 3.9954646 2.8136444 1.9482557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0114480255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750335446012E-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=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002397583 -0.000170538 0.000834260 2 1 0.000206355 -0.000027889 0.000081996 3 1 0.000270274 -0.000008731 0.000098860 4 6 0.001166419 -0.000019662 0.000199704 5 1 0.000056198 0.000007645 -0.000011956 6 6 0.001165848 0.000014631 0.000199245 7 1 0.000056063 -0.000007894 -0.000012013 8 6 0.002396989 0.000160292 0.000833408 9 1 0.000206401 0.000026999 0.000081936 10 1 0.000270113 0.000007592 0.000098742 11 6 -0.003519908 0.000006088 -0.001040295 12 1 -0.000239481 0.000001515 -0.000057844 13 1 -0.000336449 0.000001245 -0.000104374 14 6 -0.003520327 0.000009010 -0.001039649 15 1 -0.000336561 0.000000107 -0.000104301 16 1 -0.000239517 -0.000000409 -0.000057719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520327 RMS 0.000950077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002278883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.22593 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672220 -1.507638 0.638215 2 1 0 0.124499 -1.118570 1.485389 3 1 0 0.679200 -2.586609 0.594133 4 6 0 1.284175 -0.736661 -0.265418 5 1 0 1.830666 -1.188768 -1.098695 6 6 0 1.287382 0.731226 -0.265679 7 1 0 1.835838 1.180643 -1.099121 8 6 0 0.678810 1.505193 0.637681 9 1 0 0.129402 1.118828 1.485000 10 1 0 0.690507 2.584107 0.593216 11 6 0 -1.870956 -0.660286 -0.389491 12 1 0 -1.499426 -1.254926 -1.213262 13 1 0 -2.241143 -1.258271 0.431291 14 6 0 -1.868423 0.667780 -0.388788 15 1 0 -2.236324 1.266301 0.432629 16 1 0 -1.494635 1.261869 -1.211935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081238 0.000000 3 H 1.079894 1.804763 0.000000 4 C 1.336206 2.134485 2.127706 0.000000 5 H 2.111997 3.097325 2.479012 1.094260 0.000000 6 C 2.491578 2.800050 3.480976 1.467891 2.162279 7 H 3.405759 3.859372 4.289185 2.162278 2.369417 8 C 3.012838 2.812472 4.092034 2.491578 3.405760 9 H 2.812475 2.237403 3.850478 2.800053 3.859375 10 H 4.092034 3.850475 5.170729 3.480976 4.289186 11 C 2.870876 2.776156 3.343880 3.158493 3.805820 12 H 2.864939 3.152530 3.128333 2.985873 3.332719 13 H 2.931328 2.593627 3.212382 3.631163 4.350324 14 C 3.498864 3.267312 4.248242 3.453483 4.199285 15 H 4.024504 3.517016 4.834385 4.110114 4.991265 16 H 3.973473 3.945079 4.774749 3.551310 4.132320 6 7 8 9 10 6 C 0.000000 7 H 1.094260 0.000000 8 C 1.336205 2.111996 0.000000 9 H 2.134485 3.097325 1.081238 0.000000 10 H 2.127705 2.479011 1.079894 1.804761 0.000000 11 C 3.453510 4.199157 3.499384 3.268087 4.248869 12 H 3.550917 4.131466 3.973532 3.945682 4.774656 13 H 4.110274 4.991216 4.025600 3.518577 4.835769 14 C 3.158842 3.806462 2.871114 2.775938 3.344363 15 H 3.631865 4.351563 2.932085 2.593433 3.213836 16 H 2.986067 3.333373 2.864288 3.151415 3.127575 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804081 0.000000 14 C 1.328068 2.124314 2.126293 0.000000 15 H 2.126291 3.099768 2.524577 1.080882 0.000000 16 H 2.124315 2.516800 3.099770 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): 3.9896309 2.7627834 1.9241193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7074238136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745383718843E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001996224 -0.000080821 0.000674836 2 1 0.000177276 -0.000013464 0.000068364 3 1 0.000213863 -0.000003060 0.000079313 4 6 0.001089847 -0.000013776 0.000178390 5 1 0.000057029 0.000004025 -0.000006389 6 6 0.001089343 0.000009067 0.000178001 7 1 0.000056923 -0.000004277 -0.000006439 8 6 0.001995466 0.000072290 0.000674151 9 1 0.000177273 0.000012701 0.000068318 10 1 0.000213709 0.000002161 0.000079215 11 6 -0.003031517 0.000003293 -0.000858687 12 1 -0.000204620 0.000001955 -0.000044675 13 1 -0.000297041 0.000001627 -0.000090874 14 6 -0.003031960 0.000009721 -0.000858141 15 1 -0.000297139 -0.000000435 -0.000090809 16 1 -0.000204674 -0.000001006 -0.000044575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031960 RMS 0.000811984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.48725 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685200 -1.508012 0.642617 2 1 0 0.138033 -1.119298 1.490242 3 1 0 0.695313 -2.587037 0.600178 4 6 0 1.291680 -0.736718 -0.264253 5 1 0 1.835660 -1.188575 -1.099360 6 6 0 1.294883 0.731251 -0.264517 7 1 0 1.840824 1.180428 -1.099790 8 6 0 0.691784 1.505511 0.642078 9 1 0 0.142935 1.119497 1.489849 10 1 0 0.706609 2.584467 0.599253 11 6 0 -1.891074 -0.660196 -0.395043 12 1 0 -1.514976 -1.254964 -1.216633 13 1 0 -2.264503 -1.258178 0.424273 14 6 0 -1.888545 0.667776 -0.394337 15 1 0 -2.259693 1.266302 0.425617 16 1 0 -1.510189 1.261981 -1.215298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111891 3.097220 2.478814 1.094300 0.000000 6 C 2.491767 2.800359 3.481123 1.467973 2.162206 7 H 3.405754 3.859599 4.289043 2.162206 2.369009 8 C 3.013530 2.813475 4.092764 2.491767 3.405754 9 H 2.813477 2.238800 3.851627 2.800361 3.859601 10 H 4.092764 3.851625 5.171517 3.481124 4.289043 11 C 2.903914 2.807552 3.375290 3.186359 3.829333 12 H 2.891646 3.174589 3.156041 3.008808 3.353345 13 H 2.968306 2.632063 3.249203 3.659566 4.374659 14 C 3.526114 3.294281 4.273077 3.478987 4.220521 15 H 4.051704 3.545928 4.859090 4.135246 5.012374 16 H 3.993048 3.963214 4.793238 3.570679 4.148900 6 7 8 9 10 6 C 0.000000 7 H 1.094301 0.000000 8 C 1.336085 2.111890 0.000000 9 H 2.134366 3.097220 1.081183 0.000000 10 H 2.127575 2.478813 1.079907 1.804724 0.000000 11 C 3.479006 4.220383 3.526622 3.295044 4.273689 12 H 3.570278 4.148034 3.993097 3.963809 4.793132 13 H 4.135395 5.012313 4.052783 3.547470 4.860457 14 C 3.186706 3.829970 2.904144 2.807332 3.375759 15 H 3.660270 4.375898 2.969056 2.631875 3.250639 16 H 3.009001 3.353995 2.890992 3.173474 3.155274 11 12 13 14 15 11 C 0.000000 12 H 1.081762 0.000000 13 H 1.080884 1.803988 0.000000 14 C 1.327974 2.124301 2.126209 0.000000 15 H 2.126207 3.099737 2.524485 1.080883 0.000000 16 H 2.124301 2.516950 3.099740 1.081763 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): 3.9853007 2.7127200 1.9002373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4087204797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741159079608E-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=1.54D-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=1.52D-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=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655090 -0.000025505 0.000538333 2 1 0.000149512 -0.000004411 0.000055183 3 1 0.000169559 0.000000278 0.000063099 4 6 0.001007291 -0.000009279 0.000160474 5 1 0.000057816 0.000001669 -0.000001570 6 6 0.001006848 0.000004920 0.000160148 7 1 0.000057732 -0.000001924 -0.000001614 8 6 0.001654267 0.000018428 0.000537775 9 1 0.000149482 0.000003769 0.000055147 10 1 0.000169416 -0.000000990 0.000063018 11 6 -0.002603333 0.000000941 -0.000703115 12 1 -0.000173103 0.000002461 -0.000032551 13 1 -0.000261779 0.000002050 -0.000079634 14 6 -0.002603765 0.000010248 -0.000702646 15 1 -0.000261865 -0.000000999 -0.000079577 16 1 -0.000173167 -0.000001655 -0.000032470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603765 RMS 0.000692455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261245 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.74858 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697824 -1.508095 0.646701 2 1 0 0.151284 -1.119469 1.494719 3 1 0 0.710349 -2.587165 0.605784 4 6 0 1.299774 -0.736767 -0.263002 5 1 0 1.841550 -1.188522 -1.099625 6 6 0 1.302974 0.731265 -0.263268 7 1 0 1.846708 1.180349 -1.100059 8 6 0 0.704401 1.505541 0.646158 9 1 0 0.156182 1.119611 1.494323 10 1 0 0.721633 2.584530 0.604851 11 6 0 -1.911337 -0.660112 -0.400358 12 1 0 -1.530247 -1.254993 -1.219557 13 1 0 -2.288737 -1.258076 0.417158 14 6 0 -1.908811 0.667779 -0.399648 15 1 0 -2.283936 1.266298 0.418507 16 1 0 -1.525464 1.262081 -1.218214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335983 2.134261 2.127482 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491784 2.800379 3.481154 1.468036 2.162207 7 H 3.405707 3.859598 4.288983 2.162207 2.368877 8 C 3.013643 2.813658 4.092909 2.491784 3.405707 9 H 2.813660 2.239086 3.851855 2.800381 3.859600 10 H 4.092909 3.851853 5.171707 3.481154 4.288983 11 C 2.936517 2.838438 3.405744 3.214962 3.853875 12 H 2.917410 3.195810 3.182266 3.031926 3.374584 13 H 3.005785 2.670964 3.285813 3.689416 4.400538 14 C 3.553002 3.320674 4.297156 3.505202 4.242762 15 H 4.079243 3.574971 4.883645 4.161695 5.034928 16 H 4.011832 3.980361 4.810667 3.590236 4.166090 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 1.335982 2.111845 0.000000 9 H 2.134261 3.097158 1.081143 0.000000 10 H 2.127482 2.478757 1.079917 1.804683 0.000000 11 C 3.505213 4.242615 3.553496 3.321425 4.297753 12 H 3.589825 4.165212 4.011869 3.980946 4.810547 13 H 4.161832 5.034855 4.080306 3.576494 4.884995 14 C 3.215306 3.854507 2.936739 2.838217 3.406199 15 H 3.690122 4.401778 3.006530 2.670781 3.287233 16 H 3.032119 3.375230 2.916754 3.194697 3.181490 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803927 0.000000 14 C 1.327893 2.124291 2.126131 0.000000 15 H 2.126130 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517079 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822772 2.6635517 1.8765759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1151173036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737561353217E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366885 0.000003548 0.000421978 2 1 0.000123812 0.000000444 0.000043049 3 1 0.000134936 0.000001874 0.000049418 4 6 0.000922316 -0.000005824 0.000145935 5 1 0.000058257 0.000000306 0.000002412 6 6 0.000921930 0.000001830 0.000145663 7 1 0.000058192 -0.000000562 0.000002377 8 6 0.001366076 -0.000009401 0.000421517 9 1 0.000123767 -0.000000976 0.000043020 10 1 0.000134809 -0.000002440 0.000049351 11 6 -0.002229828 -0.000001257 -0.000570722 12 1 -0.000144791 0.000003123 -0.000021202 13 1 -0.000230598 0.000002625 -0.000070695 14 6 -0.002230229 0.000010854 -0.000570317 15 1 -0.000230674 -0.000001698 -0.000070647 16 1 -0.000144860 -0.000002447 -0.000021136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230229 RMS 0.000589357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394563 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.00990 # 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 0.710077 -1.507992 0.650419 2 1 0 0.164039 -1.119282 1.498684 3 1 0 0.724462 -2.587097 0.610891 4 6 0 1.308444 -0.736810 -0.261640 5 1 0 1.848455 -1.188561 -1.099418 6 6 0 1.311640 0.731270 -0.261909 7 1 0 1.853605 1.180358 -1.099857 8 6 0 0.716646 1.505385 0.649872 9 1 0 0.168930 1.119369 1.498285 10 1 0 0.735733 2.584403 0.609950 11 6 0 -1.931726 -0.660033 -0.405408 12 1 0 -1.545028 -1.255012 -1.221905 13 1 0 -2.313967 -1.257970 0.409891 14 6 0 -1.929205 0.667788 -0.404695 15 1 0 -2.309175 1.266294 0.411246 16 1 0 -1.540251 1.262170 -1.220554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097126 2.478794 1.094332 0.000000 6 C 2.491690 2.800218 3.481109 1.468084 2.162254 7 H 3.405635 3.859455 4.288979 2.162254 2.368925 8 C 3.013384 2.813313 4.092675 2.491690 3.405635 9 H 2.813315 2.238656 3.851490 2.800220 3.859456 10 H 4.092675 3.851488 5.171512 3.481109 4.288979 11 C 2.968658 2.868572 3.435371 3.244267 3.879531 12 H 2.941954 3.215732 3.206895 3.054986 3.396342 13 H 3.043879 2.710205 3.322504 3.720809 4.428158 14 C 3.579538 3.346362 4.320606 3.532100 4.266073 15 H 4.107280 3.604203 4.908303 4.189555 5.059082 16 H 4.029679 3.996270 4.827005 3.609779 4.183788 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335895 2.111840 0.000000 9 H 2.134172 3.097126 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804641 0.000000 11 C 3.532102 4.265916 3.580018 3.347100 4.321187 12 H 3.609357 4.182897 4.029703 3.996845 4.826869 13 H 4.189680 5.058996 4.108325 3.605706 4.909635 14 C 3.244610 3.880159 2.968873 2.868350 3.435813 15 H 3.721518 4.429397 3.044619 2.710028 3.323908 16 H 3.055182 3.396987 2.941298 3.214620 3.206111 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080902 1.803894 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126059 3.099691 2.524268 1.080901 0.000000 16 H 2.124284 2.517187 3.099693 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803612 2.6153672 1.8531011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8263629700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000255 0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734502197832E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-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=9.72D-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 0.001124370 0.000014707 0.000323504 2 1 0.000100632 0.000002395 0.000032261 3 1 0.000107826 0.000002289 0.000037827 4 6 0.000838158 -0.000003175 0.000134032 5 1 0.000058191 -0.000000354 0.000005584 6 6 0.000837823 -0.000000455 0.000133808 7 1 0.000058139 0.000000100 0.000005554 8 6 0.001123628 -0.000019532 0.000323118 9 1 0.000100584 -0.000002827 0.000032237 10 1 0.000107714 -0.000002743 0.000037770 11 6 -0.001905488 -0.000003594 -0.000458661 12 1 -0.000119562 0.000004072 -0.000010251 13 1 -0.000203232 0.000003498 -0.000064159 14 6 -0.001905850 0.000011808 -0.000458309 15 1 -0.000203301 -0.000002678 -0.000064118 16 1 -0.000119631 -0.000003511 -0.000010198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905850 RMS 0.000500738 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002831471 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.27122 # 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 0.721934 -1.507795 0.653719 2 1 0 0.176093 -1.118918 1.502007 3 1 0 0.737778 -2.586930 0.615425 4 6 0 1.317679 -0.736849 -0.260146 5 1 0 1.856485 -1.188649 -1.098675 6 6 0 1.320872 0.731269 -0.260417 7 1 0 1.861630 1.180411 -1.099118 8 6 0 0.728495 1.505137 0.653167 9 1 0 0.180978 1.118952 1.501606 10 1 0 0.749036 2.584179 0.614477 11 6 0 -1.952219 -0.659959 -0.410158 12 1 0 -1.559053 -1.255021 -1.223509 13 1 0 -2.340372 -1.257861 0.402389 14 6 0 -1.949701 0.667802 -0.409441 15 1 0 -2.335590 1.266292 0.403751 16 1 0 -1.554283 1.262247 -1.222151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491541 2.799973 3.481026 1.468122 2.162324 7 H 3.405554 3.859249 4.289005 2.162324 2.369066 8 C 3.012939 2.812710 4.092252 2.491542 3.405554 9 H 2.812711 2.237875 3.850832 2.799974 3.859249 10 H 4.092252 3.850831 5.171122 3.481027 4.289005 11 C 3.000292 2.897711 3.464264 3.274240 3.906379 12 H 2.964925 3.233836 3.229721 3.077688 3.418464 13 H 3.082750 2.749738 3.359586 3.753897 4.457757 14 C 3.605713 3.371202 4.343522 3.559650 4.290514 15 H 4.135999 3.633723 4.933327 4.218970 5.085028 16 H 4.046379 4.010634 4.842148 3.629051 4.201843 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804599 0.000000 11 C 3.559643 4.290346 3.606179 3.371927 4.344086 12 H 3.628618 4.200938 4.046389 4.011198 4.841996 13 H 4.219082 5.084930 4.137026 3.635206 4.934642 14 C 3.274581 3.907002 3.000500 2.897487 3.464692 15 H 3.754608 4.458996 3.083484 2.749565 3.360974 16 H 3.077887 3.419107 2.964269 3.232726 3.228929 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125997 3.099678 2.524157 1.080916 0.000000 16 H 2.124280 2.517274 3.099679 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793883 2.5682510 1.8297917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5423591272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000287 0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731903773828E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920816 0.000015533 0.000240934 2 1 0.000080186 0.000002635 0.000022870 3 1 0.000086438 0.000002036 0.000028112 4 6 0.000757424 -0.000001199 0.000123783 5 1 0.000057565 -0.000000576 0.000008057 6 6 0.000757135 -0.000002079 0.000123600 7 1 0.000057524 0.000000326 0.000008033 8 6 0.000920164 -0.000019496 0.000240605 9 1 0.000080140 -0.000002982 0.000022850 10 1 0.000086343 -0.000002400 0.000028063 11 6 -0.001625031 -0.000006429 -0.000364216 12 1 -0.000097360 0.000005503 0.000000829 13 1 -0.000179251 0.000004878 -0.000060257 14 6 -0.001625344 0.000013447 -0.000363907 15 1 -0.000179317 -0.000004151 -0.000060225 16 1 -0.000097433 -0.000005046 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625344 RMS 0.000424860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003986134 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.53253 # 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 0.733360 -1.507575 0.656545 2 1 0 0.187247 -1.118516 1.504558 3 1 0 0.750379 -2.586737 0.619321 4 6 0 1.327474 -0.736885 -0.258502 5 1 0 1.865753 -1.188753 -1.097333 6 6 0 1.330663 0.731262 -0.258775 7 1 0 1.870892 1.180475 -1.097779 8 6 0 0.739913 1.504868 0.655990 9 1 0 0.192126 1.118501 1.504153 10 1 0 0.761623 2.583931 0.618366 11 6 0 -1.972780 -0.659889 -0.414567 12 1 0 -1.571983 -1.255022 -1.224154 13 1 0 -2.368188 -1.257751 0.394530 14 6 0 -1.970268 0.667821 -0.413847 15 1 0 -2.363416 1.266295 0.395898 16 1 0 -1.567220 1.262311 -1.222788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111884 3.097120 2.478976 1.094334 0.000000 6 C 2.491381 2.799718 3.480934 1.468150 2.162397 7 H 3.405474 3.859038 4.289040 2.162396 2.369234 8 C 3.012451 2.812054 4.091782 2.491381 3.405474 9 H 2.812055 2.237023 3.850112 2.799719 3.859039 10 H 4.091782 3.850111 5.170680 3.480934 4.289041 11 C 3.031344 2.925594 3.492458 3.304839 3.934489 12 H 2.985870 3.249522 3.250420 3.099645 3.440713 13 H 3.122605 2.789588 3.397381 3.788888 4.489619 14 C 3.631485 3.395017 4.365947 3.587817 4.316141 15 H 4.165611 3.663650 4.958981 4.250134 5.113010 16 H 4.061629 4.023047 4.855904 3.647723 4.220042 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804559 0.000000 11 C 3.587800 4.315963 3.631937 3.395730 4.366495 12 H 3.647278 4.219124 4.061625 4.023599 4.855734 13 H 4.250233 5.112899 4.166620 3.665112 4.960277 14 C 3.305180 3.935109 3.031547 2.925369 3.492874 15 H 3.789601 4.490857 3.123334 2.789420 3.398754 16 H 3.099848 3.441357 2.985214 3.248413 3.249621 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080938 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125943 3.099673 2.524051 1.080937 0.000000 16 H 2.124277 2.517338 3.099675 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792621 2.5222924 1.8066511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2633433414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000315 0.000001 -0.000027 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729697378439E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750314 0.000011903 0.000172340 2 1 0.000062514 0.000002088 0.000014739 3 1 0.000069387 0.000001525 0.000020141 4 6 0.000681948 0.000000125 0.000114396 5 1 0.000056398 -0.000000556 0.000010016 6 6 0.000681696 -0.000003074 0.000114247 7 1 0.000056365 0.000000313 0.000009996 8 6 0.000749757 -0.000015145 0.000172058 9 1 0.000062475 -0.000002360 0.000014722 10 1 0.000069306 -0.000001818 0.000020100 11 6 -0.001383554 -0.000010274 -0.000284875 12 1 -0.000078279 0.000007727 0.000012797 13 1 -0.000158046 0.000007090 -0.000059464 14 6 -0.001383817 0.000016259 -0.000284601 15 1 -0.000158112 -0.000006443 -0.000059439 16 1 -0.000078353 -0.000007362 0.000012827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383817 RMS 0.000360193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006578183 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.79383 # 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 0.744301 -1.507376 0.658843 2 1 0 0.197297 -1.118160 1.506199 3 1 0 0.762299 -2.586559 0.622528 4 6 0 1.337826 -0.736918 -0.256701 5 1 0 1.876364 -1.188852 -1.095332 6 6 0 1.341011 0.731251 -0.256977 7 1 0 1.881497 1.180529 -1.095782 8 6 0 0.750846 1.504622 0.658284 9 1 0 0.202168 1.118101 1.505792 10 1 0 0.773529 2.583703 0.621565 11 6 0 -1.993362 -0.659822 -0.418586 12 1 0 -1.583385 -1.255013 -1.223555 13 1 0 -2.397717 -1.257643 0.386145 14 6 0 -1.990854 0.667843 -0.417861 15 1 0 -2.392954 1.266307 0.387520 16 1 0 -1.578630 1.262359 -1.222182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479067 1.094335 0.000000 6 C 2.491233 2.799498 3.480848 1.468172 2.162461 7 H 3.405402 3.858860 4.289073 2.162461 2.369386 8 C 3.012005 2.811469 4.091353 2.491233 3.405401 9 H 2.811470 2.236266 3.849469 2.799499 3.858861 10 H 4.091353 3.849468 5.170274 3.480848 4.289073 11 C 3.061699 2.951924 3.519930 3.336011 3.963918 12 H 3.004202 3.262072 3.268527 3.120369 3.462757 13 H 3.163701 2.829853 3.436219 3.826054 4.524077 14 C 3.656767 3.417575 4.387869 3.616550 4.343001 15 H 4.196344 3.694120 4.985522 4.283299 5.143319 16 H 4.075009 4.032970 4.867964 3.665375 4.238102 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479067 1.079944 1.804522 0.000000 11 C 3.616525 4.342813 3.657204 3.418273 4.388400 12 H 3.664917 4.237169 4.074989 4.033510 4.867777 13 H 4.283386 5.143196 4.197334 3.695560 4.986798 14 C 3.336350 3.964534 3.061896 2.951698 3.520333 15 H 3.826768 4.525315 3.164424 2.829691 3.437575 16 H 3.120577 3.463402 3.003548 3.260964 3.267722 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080965 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125900 3.099680 2.523954 1.080964 0.000000 16 H 2.124276 2.517377 3.099682 1.081809 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799704 2.4775983 1.7837149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9900330954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000340 0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727822174623E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607886 0.000007640 0.000115703 2 1 0.000047551 0.000001326 0.000007619 3 1 0.000055653 0.000001028 0.000013754 4 6 0.000612812 0.000000746 0.000105530 5 1 0.000054731 -0.000000408 0.000011700 6 6 0.000612593 -0.000003391 0.000105410 7 1 0.000054705 0.000000175 0.000011684 8 6 0.000607414 -0.000010280 0.000115457 9 1 0.000047517 -0.000001535 0.000007603 10 1 0.000055586 -0.000001265 0.000013720 11 6 -0.001176638 -0.000015904 -0.000218375 12 1 -0.000062638 0.000011242 0.000026763 13 1 -0.000138770 0.000010642 -0.000062619 14 6 -0.001176841 0.000021003 -0.000218126 15 1 -0.000138842 -0.000010063 -0.000062605 16 1 -0.000062720 -0.000010957 0.000026781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176841 RMS 0.000305417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011484010 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 7.05511 # 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 0.754684 -1.507215 0.660554 2 1 0 0.206028 -1.117881 1.506785 3 1 0 0.773526 -2.586417 0.625008 4 6 0 1.348729 -0.736950 -0.254747 5 1 0 1.888418 -1.188937 -1.092613 6 6 0 1.351911 0.731236 -0.255025 7 1 0 1.893545 1.180563 -1.093066 8 6 0 0.761220 1.504415 0.659990 9 1 0 0.210892 1.117783 1.506374 10 1 0 0.784742 2.583512 0.624038 11 6 0 -2.013889 -0.659758 -0.422152 12 1 0 -1.592722 -1.254995 -1.221345 13 1 0 -2.429314 -1.257536 0.377001 14 6 0 -2.011385 0.667868 -0.421424 15 1 0 -2.424560 1.266330 0.378384 16 1 0 -1.587975 1.262389 -1.219965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097153 2.479144 1.094338 0.000000 6 C 2.491110 2.799331 3.480777 1.468189 2.162512 7 H 3.405340 3.858728 4.289098 2.162512 2.369506 8 C 3.011638 2.811003 4.091001 2.491110 3.405340 9 H 2.811003 2.235670 3.848956 2.799331 3.858729 10 H 4.091000 3.848956 5.169941 3.480777 4.289098 11 C 3.091186 2.976358 3.546581 3.367667 3.994690 12 H 3.019184 3.270626 3.283418 3.139238 3.484146 13 H 3.206335 2.870704 3.476437 3.865711 4.561500 14 C 3.681413 3.438577 4.409208 3.645773 4.371120 15 H 4.228447 3.725284 5.013206 4.318761 5.176287 16 H 4.085965 4.039715 4.877901 3.681471 4.255647 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645738 4.370921 3.681835 3.439261 4.409722 12 H 3.680999 4.254698 4.085928 4.040242 4.877695 13 H 4.318835 5.176151 4.229416 3.726703 5.014462 14 C 3.368006 3.995303 3.091376 2.976129 3.546972 15 H 3.866428 4.562735 3.207052 2.870546 3.477777 16 H 3.139453 3.484793 3.018530 3.269519 3.282605 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081001 1.804052 0.000000 14 C 1.327629 2.124277 2.125871 0.000000 15 H 2.125870 3.099704 2.523870 1.081000 0.000000 16 H 2.124278 2.517388 3.099705 1.081850 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815831 2.4343107 1.7610561 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7237260151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000363 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726223985629E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=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=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489464 0.000004712 0.000068910 2 1 0.000035187 0.000000598 0.000001191 3 1 0.000044514 0.000000683 0.000008730 4 6 0.000550490 0.000000532 0.000097319 5 1 0.000052599 -0.000000163 0.000013383 6 6 0.000550303 -0.000002900 0.000097226 7 1 0.000052576 -0.000000059 0.000013369 8 6 0.000489059 -0.000006854 0.000068694 9 1 0.000035160 -0.000000755 0.000001178 10 1 0.000044455 -0.000000873 0.000008699 11 6 -0.001000374 -0.000024491 -0.000162716 12 1 -0.000051149 0.000016814 0.000044345 13 1 -0.000120220 0.000016319 -0.000071097 14 6 -0.001000511 0.000028835 -0.000162487 15 1 -0.000120307 -0.000015799 -0.000071095 16 1 -0.000051247 -0.000016597 0.000044351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000511 RMS 0.000259444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020540317 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.31638 # 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 0.764412 -1.507093 0.661613 2 1 0 0.213221 -1.117677 1.506163 3 1 0 0.784005 -2.586311 0.626729 4 6 0 1.360162 -0.736981 -0.252652 5 1 0 1.901990 -1.189010 -1.089121 6 6 0 1.363341 0.731218 -0.252931 7 1 0 1.907112 1.180578 -1.089578 8 6 0 0.770940 1.504250 0.661044 9 1 0 0.218078 1.117547 1.505749 10 1 0 0.795208 2.583360 0.625752 11 6 0 -2.034247 -0.659697 -0.425194 12 1 0 -1.599352 -1.254966 -1.217061 13 1 0 -2.463369 -1.257432 0.366790 14 6 0 -2.031748 0.667896 -0.424461 15 1 0 -2.458624 1.266366 0.368180 16 1 0 -1.594614 1.262396 -1.215673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491011 2.799214 3.480722 1.468202 2.162552 7 H 3.405290 3.858642 4.289117 2.162552 2.369593 8 C 3.011350 2.810655 4.090726 2.491012 3.405290 9 H 2.810655 2.235230 3.848573 2.799215 3.858642 10 H 4.090726 3.848573 5.169683 3.480722 4.289117 11 C 3.119570 2.998499 3.572244 3.399670 4.026777 12 H 3.029911 3.274174 3.294303 3.155490 3.504299 13 H 3.250818 2.912359 3.518370 3.908193 4.602251 14 C 3.705218 3.457668 4.429822 3.675357 4.400473 15 H 4.262175 3.757316 5.042282 4.356829 5.212250 16 H 4.093809 4.042451 4.885163 3.695351 4.272194 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675312 4.400264 3.705625 3.458339 4.430318 12 H 3.694863 4.271230 4.093755 4.042965 4.884938 13 H 4.356890 5.212101 4.263124 3.758711 5.043517 14 C 3.400009 4.027386 3.119755 2.998269 3.572622 15 H 3.908910 4.603484 3.251529 2.912206 3.519693 16 H 3.155711 3.504950 3.029258 3.273067 3.293484 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081051 1.804194 0.000000 14 C 1.327595 2.124283 2.125856 0.000000 15 H 2.125855 3.099750 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081912 1.804195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842328 2.3926275 1.7387886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4663715571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724854112698E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391757 0.000003838 0.000029890 2 1 0.000025301 -0.000000062 -0.000004883 3 1 0.000035463 0.000000526 0.000004810 4 6 0.000495048 -0.000000665 0.000090203 5 1 0.000050017 0.000000200 0.000015356 6 6 0.000494885 -0.000001456 0.000090125 7 1 0.000049997 -0.000000408 0.000015344 8 6 0.000391407 -0.000005570 0.000029701 9 1 0.000025277 -0.000000056 -0.000004895 10 1 0.000035414 -0.000000678 0.000004783 11 6 -0.000851380 -0.000037742 -0.000116176 12 1 -0.000045100 0.000025572 0.000067767 13 1 -0.000100656 0.000025258 -0.000086906 14 6 -0.000851433 0.000041446 -0.000115957 15 1 -0.000100771 -0.000024795 -0.000086920 16 1 -0.000045224 -0.000025408 0.000067758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851433 RMS 0.000221509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036763991 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.57761 # 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 0.773370 -1.507001 0.661956 2 1 0 0.218661 -1.117533 1.504191 3 1 0 0.793653 -2.586235 0.627661 4 6 0 1.372073 -0.737011 -0.250433 5 1 0 1.917103 -1.189071 -1.084814 6 6 0 1.375247 0.731197 -0.250715 7 1 0 1.922220 1.180576 -1.085273 8 6 0 0.779889 1.504119 0.661384 9 1 0 0.223511 1.117376 1.503774 10 1 0 0.804842 2.583242 0.626677 11 6 0 -2.054275 -0.659640 -0.427630 12 1 0 -1.602567 -1.254925 -1.210141 13 1 0 -2.500243 -1.257331 0.355122 14 6 0 -2.051781 0.667925 -0.426894 15 1 0 -2.495507 1.266418 0.356519 16 1 0 -1.597838 1.262377 -1.208746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490934 2.799140 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011128 2.810402 4.090516 2.490935 3.405251 9 H 2.810402 2.234914 3.848294 2.799141 3.858593 10 H 4.090516 3.848294 5.169488 3.480682 4.289134 11 C 3.146553 3.017919 3.596679 3.431799 4.060053 12 H 3.035353 3.271597 3.300269 3.168242 3.522517 13 H 3.297427 2.955053 3.562304 3.953765 4.646614 14 C 3.727918 3.474457 4.449509 3.705099 4.430952 15 H 4.297755 3.790392 5.072969 4.397759 5.251475 16 H 4.097756 4.040255 4.889113 3.706249 4.287163 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804440 0.000000 11 C 3.705044 4.430733 3.728309 3.475113 4.449988 12 H 3.705747 4.286185 4.097686 4.040756 4.888870 13 H 4.397807 5.251314 4.298682 3.791763 5.074182 14 C 3.432137 4.060659 3.146732 3.017687 3.597046 15 H 3.954482 4.647843 3.298130 2.954905 3.563609 16 H 3.168471 3.523172 3.034701 3.270489 3.299444 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081121 1.804405 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523753 1.081120 0.000000 16 H 2.124294 2.517307 3.099830 1.082003 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880871 2.3528178 1.7170710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2206033132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000402 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723668246317E-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=1.32D-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=1.25D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-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 0.000312122 0.000005108 -0.000003194 2 1 0.000017771 -0.000000715 -0.000010913 3 1 0.000028138 0.000000551 0.000001748 4 6 0.000446315 -0.000003019 0.000084692 5 1 0.000046983 0.000000723 0.000017873 6 6 0.000446178 0.000001117 0.000084631 7 1 0.000046964 -0.000000915 0.000017863 8 6 0.000311811 -0.000006507 -0.000003359 9 1 0.000017753 0.000000628 -0.000010923 10 1 0.000028095 -0.000000673 0.000001725 11 6 -0.000726756 -0.000057824 -0.000077313 12 1 -0.000046490 0.000038958 0.000099680 13 1 -0.000077680 0.000038918 -0.000112517 14 6 -0.000726703 0.000060989 -0.000077094 15 1 -0.000077842 -0.000038512 -0.000112548 16 1 -0.000046658 -0.000038828 0.000099648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726756 RMS 0.000191364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064578969 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.83880 # 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 0.781437 -1.506934 0.661532 2 1 0 0.222176 -1.117429 1.500761 3 1 0 0.802370 -2.586181 0.627782 4 6 0 1.384361 -0.737041 -0.248119 5 1 0 1.933692 -1.189125 -1.079676 6 6 0 1.387531 0.731174 -0.248403 7 1 0 1.938803 1.180560 -1.080139 8 6 0 0.787948 1.504016 0.660956 9 1 0 0.227020 1.117255 1.500341 10 1 0 0.813546 2.583150 0.626791 11 6 0 -2.073761 -0.659585 -0.429386 12 1 0 -1.601707 -1.254872 -1.199972 13 1 0 -2.540152 -1.257233 0.341540 14 6 0 -2.071271 0.667955 -0.428646 15 1 0 -2.535424 1.266487 0.342944 16 1 0 -1.596986 1.262326 -1.198569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010956 2.810221 4.090357 2.490875 3.405222 9 H 2.810221 2.234689 3.848094 2.799100 3.858576 10 H 4.090357 3.848093 5.169343 3.480655 4.289151 11 C 3.171791 3.034207 3.619600 3.463735 4.094260 12 H 3.034486 3.261809 3.300402 3.176597 3.538056 13 H 3.346296 2.998966 3.608392 4.002511 4.694654 14 C 3.749210 3.488568 4.468026 3.734701 4.462322 15 H 4.335312 3.824651 5.105395 4.441643 5.294041 16 H 4.097032 4.032241 4.889118 3.713388 4.299934 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335558 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479329 1.079978 1.804425 0.000000 11 C 3.734637 4.462094 3.749585 3.489211 4.468487 12 H 3.712871 4.298941 4.096945 4.032730 4.888856 13 H 4.441677 5.293868 4.336216 3.825996 5.106583 14 C 3.464073 4.094862 3.171965 3.033974 3.619956 15 H 4.003227 4.695876 3.346991 2.998822 3.609677 16 H 3.176835 3.538716 3.033835 3.260699 3.299572 11 12 13 14 15 11 C 0.000000 12 H 1.082130 0.000000 13 H 1.081217 1.804701 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125883 3.099947 2.523724 1.081216 0.000000 16 H 2.124312 2.517203 3.099947 1.082130 1.804701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933118 2.3152141 1.6961028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9896200385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000415 0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722625718314E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248371 0.000008317 -0.000031728 2 1 0.000012442 -0.000001424 -0.000017067 3 1 0.000022264 0.000000726 -0.000000659 4 6 0.000404030 -0.000006549 0.000081124 5 1 0.000043524 0.000001432 0.000021071 6 6 0.000403918 0.000004840 0.000081077 7 1 0.000043503 -0.000001605 0.000021060 8 6 0.000248085 -0.000009449 -0.000031873 9 1 0.000012431 0.000001356 -0.000017073 10 1 0.000022225 -0.000000824 -0.000000679 11 6 -0.000623993 -0.000086814 -0.000044980 12 1 -0.000057846 0.000058366 0.000142275 13 1 -0.000048418 0.000058692 -0.000149976 14 6 -0.000623809 0.000089533 -0.000044754 15 1 -0.000048650 -0.000058352 -0.000150034 16 1 -0.000058079 -0.000058244 0.000142215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623993 RMS 0.000169572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106335258 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.09995 # 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 0.788515 -1.506883 0.660322 2 1 0 0.223699 -1.117354 1.495848 3 1 0 0.810075 -2.586145 0.627093 4 6 0 1.396873 -0.737070 -0.245743 5 1 0 1.951562 -1.189173 -1.073744 6 6 0 1.400040 0.731150 -0.246028 7 1 0 1.956666 1.180534 -1.074210 8 6 0 0.795018 1.503934 0.659742 9 1 0 0.228537 1.117169 1.495425 10 1 0 0.821236 2.583079 0.626096 11 6 0 -2.092467 -0.659534 -0.430413 12 1 0 -1.596347 -1.254804 -1.185982 13 1 0 -2.583025 -1.257138 0.325576 14 6 0 -2.089981 0.667986 -0.429670 15 1 0 -2.578305 1.266574 0.326986 16 1 0 -1.591634 1.262240 -1.184573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289170 2.162622 2.369713 8 C 3.010824 2.810093 4.090236 2.490829 3.405201 9 H 2.810093 2.234528 3.847950 2.799085 3.858582 10 H 4.090236 3.847950 5.169236 3.480639 4.289170 11 C 3.194959 3.047081 3.640728 3.495083 4.128990 12 H 3.026541 3.244021 3.294021 3.179852 3.550290 13 H 3.397310 3.044139 3.656543 4.054191 4.746072 14 C 3.768804 3.499739 4.485135 3.763796 4.494212 15 H 4.374775 3.860127 5.139516 4.488279 5.339704 16 H 4.091062 4.017780 4.884711 3.716156 4.309982 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763722 4.493974 3.769164 3.500370 4.485578 12 H 3.715624 4.308975 4.090960 4.018259 4.884432 13 H 4.488299 5.339517 4.375655 3.861446 5.140678 14 C 3.495420 4.129587 3.195129 3.046848 3.641073 15 H 4.054905 4.747285 3.397996 3.044000 3.657804 16 H 3.180100 3.550956 3.025892 3.242909 3.293187 11 12 13 14 15 11 C 0.000000 12 H 1.082297 0.000000 13 H 1.081340 1.805089 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100107 2.523717 1.081340 0.000000 16 H 2.124336 2.517049 3.100108 1.082297 1.805090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000250 2.2801545 1.6760987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7767171148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000422 0.000001 -0.000044 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721689472792E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198561 0.000012977 -0.000056460 2 1 0.000009055 -0.000002194 -0.000023247 3 1 0.000017628 0.000001008 -0.000002557 4 6 0.000367893 -0.000011036 0.000079466 5 1 0.000039756 0.000002292 0.000024832 6 6 0.000367801 0.000009490 0.000079422 7 1 0.000039731 -0.000002445 0.000024816 8 6 0.000198293 -0.000013901 -0.000056579 9 1 0.000009050 0.000002136 -0.000023245 10 1 0.000017593 -0.000001086 -0.000002575 11 6 -0.000540804 -0.000125389 -0.000018335 12 1 -0.000081303 0.000084247 0.000195445 13 1 -0.000010421 0.000085019 -0.000199074 14 6 -0.000540455 0.000127744 -0.000018091 15 1 -0.000010749 -0.000084765 -0.000199166 16 1 -0.000081628 -0.000084098 0.000195347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540804 RMS 0.000157470 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 = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169941658 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.36108 # 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 0.794572 -1.506847 0.658364 2 1 0 0.223325 -1.117300 1.489544 3 1 0 0.816742 -2.586122 0.625644 4 6 0 1.409424 -0.737099 -0.243341 5 1 0 1.970394 -1.189218 -1.067112 6 6 0 1.412587 0.731126 -0.243629 7 1 0 1.975489 1.180501 -1.067582 8 6 0 0.801068 1.503869 0.657781 9 1 0 0.228161 1.117113 1.489121 10 1 0 0.827890 2.583026 0.624640 11 6 0 -2.110189 -0.659486 -0.430716 12 1 0 -1.586525 -1.254721 -1.167787 13 1 0 -2.628404 -1.257046 0.306838 14 6 0 -2.107708 0.668015 -0.429969 15 1 0 -2.623690 1.266678 0.308253 16 1 0 -1.581821 1.262116 -1.166374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479451 1.094393 0.000000 6 C 2.490794 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858609 4.289191 2.162636 2.369724 8 C 3.010723 2.810008 4.090148 2.490795 3.405187 9 H 2.810008 2.234418 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169160 3.480633 4.289191 11 C 3.215860 3.056514 3.659884 3.525452 4.163745 12 H 3.011315 3.218051 3.280963 3.177774 3.558946 13 H 3.450034 3.090417 3.706361 4.108174 4.800133 14 C 3.786519 3.507934 4.500682 3.792017 4.526166 15 H 4.415828 3.896704 5.175074 4.537113 5.387826 16 H 4.079714 3.996758 4.875795 3.714350 4.317073 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791933 4.525917 3.786866 3.508555 4.501108 12 H 3.713803 4.316051 4.079598 3.997229 4.875500 13 H 4.537119 5.387624 4.416683 3.897998 5.176207 14 C 3.525788 4.164335 3.216027 3.056285 3.660219 15 H 4.108883 4.801333 3.450710 3.090287 3.707598 16 H 3.178032 3.559617 3.010672 3.216941 3.280128 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.081484 1.805557 0.000000 14 C 1.327504 2.124364 2.125999 0.000000 15 H 2.125998 3.100300 2.523729 1.081484 0.000000 16 H 2.124364 2.516842 3.100301 1.082499 1.805557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082492 2.2478678 1.6572311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5843725016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000422 0.000001 -0.000041 Rot= 1.000000 0.000001 0.000277 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720827044844E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160831 0.000018253 -0.000077377 2 1 0.000007198 -0.000002956 -0.000029007 3 1 0.000014056 0.000001327 -0.000004041 4 6 0.000337544 -0.000015880 0.000079197 5 1 0.000035920 0.000003200 0.000028722 6 6 0.000337466 0.000014470 0.000079147 7 1 0.000035889 -0.000003330 0.000028696 8 6 0.000160579 -0.000019015 -0.000077462 9 1 0.000007203 0.000002901 -0.000028990 10 1 0.000014019 -0.000001390 -0.000004060 11 6 -0.000474943 -0.000171215 0.000003175 12 1 -0.000116979 0.000115028 0.000254818 13 1 0.000036746 0.000116304 -0.000255398 14 6 -0.000474419 0.000173278 0.000003440 15 1 0.000036304 -0.000116163 -0.000255532 16 1 -0.000117414 -0.000114812 0.000254672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474943 RMS 0.000155826 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 = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248734956 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.62222 # 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 0.799677 -1.506822 0.655759 2 1 0 0.221338 -1.117266 1.482067 3 1 0 0.822443 -2.586111 0.623539 4 6 0 1.421843 -0.737128 -0.240945 5 1 0 1.989799 -1.189259 -1.059928 6 6 0 1.424999 0.731103 -0.241236 7 1 0 1.994879 1.180463 -1.060408 8 6 0 0.806167 1.503820 0.655174 9 1 0 0.226177 1.117082 1.481649 10 1 0 0.833576 2.582989 0.622528 11 6 0 -2.126838 -0.659442 -0.430365 12 1 0 -1.572864 -1.254622 -1.145315 13 1 0 -2.675476 -1.256959 0.285106 14 6 0 -2.124361 0.668043 -0.429618 15 1 0 -2.670770 1.266797 0.286524 16 1 0 -1.568169 1.261956 -1.143900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134125 2.127288 0.000000 5 H 2.112065 3.097479 2.479512 1.094408 0.000000 6 C 2.490769 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858650 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405178 9 H 2.809958 2.234353 3.847795 2.799114 3.858650 10 H 4.090086 3.847795 5.169112 3.480635 4.289215 11 C 3.234534 3.062831 3.677095 3.554582 4.198066 12 H 2.989385 3.184520 3.261778 3.170797 3.564285 13 H 3.503784 3.137477 3.757209 4.163529 4.855769 14 C 3.802378 3.513428 4.514678 3.819118 4.557760 15 H 4.457948 3.934129 5.211623 4.587311 5.437467 16 H 4.063447 3.969727 4.862765 3.708346 4.321416 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081210 0.000000 10 H 2.127288 2.479512 1.080010 1.804413 0.000000 11 C 3.819023 4.557495 3.802712 3.514045 4.515085 12 H 3.707782 4.320375 4.063318 3.970197 4.862456 13 H 4.587300 5.437246 4.458776 3.935400 5.212724 14 C 3.554915 4.198644 3.234701 3.062614 3.677420 15 H 4.164232 4.856950 3.504451 3.137362 3.758418 16 H 3.171067 3.564957 2.988751 3.183421 3.260947 11 12 13 14 15 11 C 0.000000 12 H 1.082719 0.000000 13 H 1.081633 1.806063 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126074 3.100503 2.523761 1.081632 0.000000 16 H 2.124386 2.516583 3.100503 1.082719 1.806064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178825 2.2183442 1.6395597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4131781629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000416 0.000001 -0.000038 Rot= 1.000000 0.000001 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720012398072E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133376 0.000023114 -0.000093871 2 1 0.000006392 -0.000003600 -0.000033688 3 1 0.000011391 0.000001610 -0.000005170 4 6 0.000312479 -0.000020283 0.000079488 5 1 0.000032318 0.000004007 0.000032101 6 6 0.000312394 0.000018970 0.000079405 7 1 0.000032287 -0.000004111 0.000032048 8 6 0.000133152 -0.000023745 -0.000093904 9 1 0.000006397 0.000003540 -0.000033640 10 1 0.000011357 -0.000001659 -0.000005189 11 6 -0.000424141 -0.000218654 0.000019809 12 1 -0.000161755 0.000146893 0.000311859 13 1 0.000090327 0.000148726 -0.000310408 14 6 -0.000423448 0.000220489 0.000020097 15 1 0.000089772 -0.000148733 -0.000310594 16 1 -0.000162298 -0.000146563 0.000311657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424141 RMS 0.000162622 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 = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333642187 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 8.88340 # 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 0.804007 -1.506807 0.652657 2 1 0 0.218176 -1.117251 1.473727 3 1 0 0.827346 -2.586111 0.620921 4 6 0 1.434020 -0.737156 -0.238573 5 1 0 2.009408 -1.189297 -1.052367 6 6 0 1.437170 0.731080 -0.238867 7 1 0 2.014467 1.180421 -1.052859 8 6 0 0.810492 1.503784 0.652073 9 1 0 0.223025 1.117075 1.473318 10 1 0 0.838465 2.582966 0.619906 11 6 0 -2.142489 -0.659401 -0.429495 12 1 0 -1.556498 -1.254509 -1.118850 13 1 0 -2.723261 -1.256875 0.260390 14 6 0 -2.140017 0.668070 -0.428749 15 1 0 -2.718564 1.266927 0.261807 16 1 0 -1.551813 1.261765 -1.117437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112087 3.097556 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858704 4.289238 2.162657 2.369723 8 C 3.010598 2.809943 4.090049 2.490753 3.405172 9 H 2.809943 2.234331 3.847775 2.799152 3.858704 10 H 4.090049 3.847775 5.169089 3.480643 4.289238 11 C 3.251306 3.066695 3.692630 3.582446 4.231667 12 H 2.962073 3.144799 3.237697 3.160022 3.567121 13 H 3.557802 3.184923 3.808368 4.219249 4.911828 14 C 3.816648 3.516796 4.527333 3.845071 4.588729 15 H 4.500541 3.972089 5.248652 4.637961 5.487605 16 H 4.043280 3.937856 4.846488 3.699093 4.323682 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.134178 3.097555 1.081252 0.000000 10 H 2.127303 2.479567 1.080023 1.804416 0.000000 11 C 3.844962 4.588444 3.816970 3.517417 4.527723 12 H 3.698510 4.322618 4.043141 3.938330 4.846166 13 H 4.637932 5.487359 4.501341 3.973341 5.249717 14 C 3.582777 4.232228 3.251476 3.066501 3.692947 15 H 4.219944 4.912984 3.558461 3.184833 3.809547 16 H 3.160305 3.567792 2.961456 3.143723 3.236875 11 12 13 14 15 11 C 0.000000 12 H 1.082936 0.000000 13 H 1.081764 1.806556 0.000000 14 C 1.327473 2.124393 2.126147 0.000000 15 H 2.126146 3.100685 2.523807 1.081764 0.000000 16 H 2.124392 2.516279 3.100686 1.082936 1.806557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287057 2.1912688 1.6229885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2612047006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719227903913E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114644 0.000026700 -0.000105118 2 1 0.000006206 -0.000004026 -0.000036710 3 1 0.000009529 0.000001798 -0.000005948 4 6 0.000291852 -0.000023552 0.000079499 5 1 0.000029179 0.000004584 0.000034401 6 6 0.000291752 0.000022306 0.000079367 7 1 0.000029147 -0.000004661 0.000034310 8 6 0.000114460 -0.000027227 -0.000105079 9 1 0.000006211 0.000003956 -0.000036618 10 1 0.000009495 -0.000001837 -0.000005968 11 6 -0.000386142 -0.000260681 0.000031618 12 1 -0.000209806 0.000175066 0.000356927 13 1 0.000144942 0.000177538 -0.000354513 14 6 -0.000385318 0.000262341 0.000031917 15 1 0.000144289 -0.000177715 -0.000354752 16 1 -0.000210439 -0.000174590 0.000356666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386142 RMS 0.000173072 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420652402 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 0.803956 -1.506804 0.652710 2 1 0 0.218459 -1.117249 1.473968 3 1 0 0.827268 -2.586110 0.620962 4 6 0 1.433653 -0.737156 -0.238698 5 1 0 2.008733 -1.189298 -1.052660 6 6 0 1.436803 0.731082 -0.238992 7 1 0 2.013793 1.180425 -1.053152 8 6 0 0.810442 1.503782 0.652125 9 1 0 0.223308 1.117072 1.473560 10 1 0 0.838388 2.582965 0.619947 11 6 0 -2.142099 -0.659402 -0.429431 12 1 0 -1.555145 -1.254491 -1.116785 13 1 0 -2.723834 -1.256864 0.258439 14 6 0 -2.139626 0.668070 -0.428685 15 1 0 -2.719137 1.266920 0.259856 16 1 0 -1.550460 1.261741 -1.115372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479507 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 H 3.405124 3.858609 4.289205 2.162641 2.369728 8 C 3.010594 2.809924 4.090045 2.490735 3.405124 9 H 2.809924 2.234326 3.847758 2.799093 3.858610 10 H 4.090045 3.847759 5.169086 3.480634 4.289205 11 C 3.250901 3.066722 3.692244 3.581679 4.230674 12 H 2.959752 3.142691 3.235563 3.157782 3.565051 13 H 3.558543 3.186549 3.809022 4.219235 4.911287 14 C 3.816303 3.516819 4.527020 3.844357 4.587815 15 H 4.501119 3.973387 5.249117 4.637946 5.487118 16 H 4.041563 3.936160 4.845039 3.697172 4.321965 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097438 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804389 0.000000 11 C 3.844249 4.587529 3.816625 3.517440 4.527409 12 H 3.696589 4.320901 4.041425 3.936635 4.844719 13 H 4.637917 5.486872 4.501918 3.974637 5.250181 14 C 3.582010 4.231236 3.251072 3.066528 3.692562 15 H 4.219930 4.912443 3.559200 3.186458 3.810200 16 H 3.158066 3.565723 2.959137 3.141616 3.234742 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804739 0.000000 14 C 1.327475 2.123992 2.125750 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516237 3.099603 1.082174 1.804740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289117 2.1920467 1.6233846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2725257389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719213028208E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000103852 0.000000282 -0.000083779 2 1 -0.000007355 -0.000000011 -0.000018479 3 1 0.000009906 -0.000000011 -0.000006032 4 6 0.000306531 -0.000000765 0.000059574 5 1 0.000041767 -0.000000064 0.000016392 6 6 0.000306321 -0.000000509 0.000059459 7 1 0.000041711 -0.000000104 0.000016356 8 6 0.000103785 -0.000000784 -0.000083746 9 1 -0.000007320 0.000000030 -0.000018449 10 1 0.000009874 -0.000000036 -0.000006044 11 6 -0.000388856 0.000000522 0.000027800 12 1 0.000037629 0.000000681 0.000063671 13 1 -0.000103223 0.000000595 -0.000059067 14 6 -0.000388984 0.000001167 0.000027757 15 1 -0.000103244 -0.000000127 -0.000059075 16 1 0.000037605 -0.000000864 0.000063661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388984 RMS 0.000109814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007623198 Magnitude of analytic gradient = 0.0007608164 Magnitude of difference = 0.0000048629 Angle between gradients (degrees)= 0.3479 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000899 at pt 63 Maximum DWI gradient std dev = 0.693569631 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.14464 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807835 -1.506801 0.649232 2 1 0 0.214380 -1.117258 1.464870 3 1 0 0.831720 -2.586122 0.617955 4 6 0 1.445941 -0.737184 -0.236237 5 1 0 2.028941 -1.189332 -1.044611 6 6 0 1.449081 0.731059 -0.236536 7 1 0 2.033968 1.180379 -1.045125 8 6 0 0.814319 1.503760 0.648650 9 1 0 0.219252 1.117092 1.464481 10 1 0 0.842824 2.582955 0.616934 11 6 0 -2.157400 -0.659361 -0.428264 12 1 0 -1.538931 -1.254384 -1.088996 13 1 0 -2.770777 -1.256797 0.232961 14 6 0 -2.154933 0.668095 -0.427520 15 1 0 -2.766089 1.267065 0.234372 16 1 0 -1.534258 1.261554 -1.087590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080037 1.804421 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112107 3.097632 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405170 3.858770 4.289261 2.162666 2.369716 8 C 3.010569 2.809960 4.090034 2.490744 3.405171 9 H 2.809960 2.234354 3.847793 2.799205 3.858771 10 H 4.090034 3.847793 5.169089 3.480658 4.289261 11 C 3.266767 3.069034 3.706996 3.609293 4.264529 12 H 2.931290 3.100828 3.210482 3.147087 3.568741 13 H 3.611405 3.232373 3.859185 4.274442 4.967296 14 C 3.829825 3.518845 4.539058 3.870103 4.619052 15 H 4.543058 4.010276 5.285680 4.688250 5.537328 16 H 4.020664 3.902760 4.828183 3.688000 4.324937 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112106 0.000000 9 H 2.134236 3.097632 1.081294 0.000000 10 H 2.127318 2.479613 1.080037 1.804421 0.000000 11 C 3.869978 4.618736 3.830137 3.519480 4.539427 12 H 3.687396 4.323841 4.020518 3.903249 4.827849 13 H 4.688198 5.537048 4.543829 4.011516 5.286704 14 C 3.609620 4.265063 3.266946 3.068879 3.707306 15 H 4.275128 4.968418 3.612059 3.232324 3.860333 16 H 3.147385 3.569402 2.930701 3.099796 3.209676 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 1.081841 1.806936 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126196 3.100795 2.523867 1.081840 0.000000 16 H 2.124366 2.515943 3.100795 1.083108 1.806937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404091 2.1660363 1.6072643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1240683401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000408 0.000001 -0.000039 Rot= 1.000000 0.000001 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718464732028E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103536 0.000028971 -0.000110733 2 1 0.000006567 -0.000004244 -0.000038022 3 1 0.000008364 0.000001903 -0.000006367 4 6 0.000274261 -0.000025689 0.000078955 5 1 0.000026368 0.000004929 0.000035535 6 6 0.000274125 0.000024476 0.000078741 7 1 0.000026342 -0.000004975 0.000035382 8 6 0.000103407 -0.000029408 -0.000110597 9 1 0.000006564 0.000004156 -0.000037863 10 1 0.000008332 -0.000001932 -0.000006391 11 6 -0.000358686 -0.000284795 0.000038435 12 1 -0.000247100 0.000190962 0.000375150 13 1 0.000187101 0.000194137 -0.000372747 14 6 -0.000357818 0.000286327 0.000038722 15 1 0.000186405 -0.000194480 -0.000373036 16 1 -0.000247768 -0.000190338 0.000374837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375150 RMS 0.000179197 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462601875 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 0.807791 -1.506799 0.649308 2 1 0 0.214745 -1.117256 1.465192 3 1 0 0.831645 -2.586120 0.618017 4 6 0 1.445500 -0.737184 -0.236396 5 1 0 2.028119 -1.189333 -1.044991 6 6 0 1.448640 0.731060 -0.236695 7 1 0 2.033146 1.180383 -1.045504 8 6 0 0.814275 1.503758 0.648727 9 1 0 0.219616 1.117089 1.464803 10 1 0 0.842749 2.582954 0.616995 11 6 0 -2.156945 -0.659363 -0.428192 12 1 0 -1.537537 -1.254365 -1.086697 13 1 0 -2.771269 -1.256784 0.230784 14 6 0 -2.154478 0.668095 -0.427448 15 1 0 -2.766582 1.267056 0.232195 16 1 0 -1.532864 1.261527 -1.085292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112022 3.097505 2.479548 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858668 4.289225 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405119 9 H 2.809941 2.234350 3.847776 2.799142 3.858669 10 H 4.090030 3.847776 5.169086 3.480647 4.289225 11 C 3.266315 3.069118 3.706564 3.608386 4.263340 12 H 2.928822 3.098618 3.208215 3.144678 3.566492 13 H 3.612110 3.234117 3.859803 4.274270 4.966515 14 C 3.829439 3.518918 4.538705 3.869257 4.617956 15 H 4.543610 4.011675 5.286120 4.688090 5.536624 16 H 4.018847 3.900989 4.826650 3.685936 4.323070 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097505 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804393 0.000000 11 C 3.869133 4.617641 3.829751 3.519553 4.539075 12 H 3.685332 4.321976 4.018701 3.901478 4.826318 13 H 4.688038 5.536344 4.544381 4.012913 5.287143 14 C 3.608714 4.263875 3.266494 3.068963 3.706875 15 H 4.274956 4.967637 3.612764 3.234067 3.860950 16 H 3.144977 3.567155 2.928234 3.097584 3.207411 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804954 0.000000 14 C 1.327460 2.123930 2.125761 0.000000 15 H 2.125760 3.099611 2.523844 1.080997 0.000000 16 H 2.123930 2.515897 3.099612 1.082278 1.804955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405911 2.1669185 1.6077243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1366693738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718447213283E-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 0.000091322 0.000000070 -0.000086962 2 1 -0.000007928 -0.000000063 -0.000018650 3 1 0.000008744 -0.000000030 -0.000006393 4 6 0.000290809 -0.000000772 0.000057145 5 1 0.000040078 -0.000000051 0.000016180 6 6 0.000290532 -0.000000429 0.000056984 7 1 0.000039997 -0.000000108 0.000016125 8 6 0.000091338 -0.000000520 -0.000086856 9 1 -0.000007866 0.000000085 -0.000018597 10 1 0.000008710 -0.000000012 -0.000006406 11 6 -0.000361699 0.000000264 0.000033381 12 1 0.000037676 0.000000832 0.000068734 13 1 -0.000098742 0.000000731 -0.000063327 14 6 -0.000361850 0.000001301 0.000033273 15 1 -0.000098767 -0.000000274 -0.000063344 16 1 0.000037647 -0.000001024 0.000068713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361850 RMS 0.000103668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007204491 Magnitude of analytic gradient = 0.0007182335 Magnitude of difference = 0.0000064034 Angle between gradients (degrees)= 0.4785 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001000 at pt 90 Maximum DWI gradient std dev = 0.766355686 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 9.40589 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811438 -1.506805 0.645659 2 1 0 0.210447 -1.117287 1.455826 3 1 0 0.835832 -2.586142 0.614806 4 6 0 1.457645 -0.737212 -0.233923 5 1 0 2.048219 -1.189366 -1.036797 6 6 0 1.460771 0.731039 -0.234230 7 1 0 2.053197 1.180336 -1.037343 8 6 0 0.817925 1.503746 0.645083 9 1 0 0.215358 1.117131 1.455470 10 1 0 0.846918 2.582956 0.613778 11 6 0 -2.171881 -0.659323 -0.426859 12 1 0 -1.521424 -1.254253 -1.056489 13 1 0 -2.817396 -1.256720 0.203168 14 6 0 -2.169421 0.668119 -0.426121 15 1 0 -2.812720 1.267205 0.204569 16 1 0 -1.516765 1.261332 -1.055096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 1.335485 2.134294 2.127330 0.000000 5 H 2.112120 3.097704 2.479648 1.094453 0.000000 6 C 2.490739 2.799269 3.480675 1.468254 2.162674 7 H 3.405171 3.858846 4.289281 2.162674 2.369708 8 C 3.010558 2.810008 4.090039 2.490740 3.405171 9 H 2.810008 2.234423 3.847847 2.799270 3.858846 10 H 4.090039 3.847848 5.169110 3.480675 4.289281 11 C 3.281572 3.070785 3.720757 3.635485 4.296768 12 H 2.898850 3.054483 3.181793 3.133496 3.570287 13 H 3.664256 3.279700 3.909332 4.328615 5.021579 14 C 3.842464 3.520394 4.550306 3.894548 4.648835 15 H 4.585217 4.048578 5.322453 4.737719 5.586095 16 H 3.996958 3.865982 4.808985 3.676359 4.326126 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112119 0.000000 9 H 2.134293 3.097703 1.081335 0.000000 10 H 2.127330 2.479647 1.080053 1.804427 0.000000 11 C 3.894403 4.648475 3.842768 3.521060 4.550653 12 H 3.675728 4.324986 3.996806 3.866498 4.808638 13 H 4.737639 5.585767 4.585959 4.049818 5.323430 14 C 3.635805 4.297262 3.281766 3.070695 3.721060 15 H 4.329290 5.022653 3.664913 3.279716 3.910448 16 H 3.133808 3.570925 2.898301 3.053520 3.181010 11 12 13 14 15 11 C 0.000000 12 H 1.083269 0.000000 13 H 1.081899 1.807287 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126237 3.100880 2.523929 1.081899 0.000000 16 H 2.124329 2.515590 3.100880 1.083269 1.807288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526600 2.1419791 1.5920911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9962285330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000001 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717725117556E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098732 0.000029229 -0.000109869 2 1 0.000007112 -0.000004172 -0.000037156 3 1 0.000007810 0.000001870 -0.000006400 4 6 0.000258903 -0.000026067 0.000077043 5 1 0.000024080 0.000004938 0.000035023 6 6 0.000258704 0.000024854 0.000076714 7 1 0.000024065 -0.000004949 0.000034784 8 6 0.000098676 -0.000029585 -0.000109613 9 1 0.000007096 0.000004063 -0.000036906 10 1 0.000007778 -0.000001891 -0.000006431 11 6 -0.000339794 -0.000302620 0.000040210 12 1 -0.000283731 0.000202595 0.000381122 13 1 0.000227305 0.000206620 -0.000379710 14 6 -0.000338920 0.000304063 0.000040479 15 1 0.000226591 -0.000207149 -0.000380050 16 1 -0.000284407 -0.000201799 0.000380761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381122 RMS 0.000184128 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 = 0.000000962 at pt 26 Maximum DWI gradient std dev = 0.512166259 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 0.811397 -1.506803 0.645758 2 1 0 0.210877 -1.117286 1.456223 3 1 0 0.835757 -2.586141 0.614886 4 6 0 1.457143 -0.737212 -0.234109 5 1 0 2.047278 -1.189367 -1.037251 6 6 0 1.460270 0.731040 -0.234417 7 1 0 2.052258 1.180341 -1.037797 8 6 0 0.817884 1.503744 0.645182 9 1 0 0.215786 1.117129 1.455865 10 1 0 0.846844 2.582955 0.613858 11 6 0 -2.171373 -0.659325 -0.426783 12 1 0 -1.520009 -1.254234 -1.053973 13 1 0 -2.817810 -1.256706 0.200769 14 6 0 -2.168913 0.668119 -0.426045 15 1 0 -2.813135 1.267193 0.202170 16 1 0 -1.515350 1.261306 -1.052580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804399 0.000000 4 C 1.335449 2.134212 2.127311 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 H 3.405119 3.858744 4.289245 2.162657 2.369713 8 C 3.010554 2.809990 4.090036 2.490721 3.405119 9 H 2.809990 2.234420 3.847833 2.799207 3.858745 10 H 4.090036 3.847833 5.169108 3.480664 4.289244 11 C 3.281079 3.070921 3.720286 3.634463 4.295420 12 H 2.896261 3.052180 3.179418 3.130962 3.567916 13 H 3.664929 3.281547 3.909916 4.328304 5.020588 14 C 3.842043 3.520512 4.549921 3.893595 4.647590 15 H 4.585745 4.050066 5.322868 4.737431 5.585200 16 H 3.995063 3.864149 4.807389 3.674192 4.324159 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081296 0.000000 10 H 2.127310 2.479579 1.080054 1.804399 0.000000 11 C 3.893450 4.647232 3.842347 3.521176 4.550269 12 H 3.673561 4.323021 3.994911 3.864665 4.807044 13 H 4.737351 5.584873 4.586486 4.051304 5.323845 14 C 3.634784 4.295916 3.281273 3.070829 3.720589 15 H 4.328979 5.021664 3.665585 3.281560 3.911030 16 H 3.131276 3.568557 2.895712 3.051216 3.178637 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523904 1.081002 0.000000 16 H 2.123867 2.515545 3.099624 1.082387 1.805180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528138 2.1429408 1.5926014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0097981518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717705536634E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000086316 -0.000000114 -0.000085118 2 1 -0.000007381 -0.000000115 -0.000018025 3 1 0.000008194 -0.000000047 -0.000006357 4 6 0.000276147 -0.000000780 0.000054938 5 1 0.000037985 -0.000000039 0.000015615 6 6 0.000275775 -0.000000351 0.000054704 7 1 0.000037870 -0.000000110 0.000015532 8 6 0.000086432 -0.000000314 -0.000084926 9 1 -0.000007283 0.000000134 -0.000017944 10 1 0.000008157 0.000000007 -0.000006371 11 6 -0.000343015 -0.000000013 0.000033774 12 1 0.000034330 0.000000987 0.000071083 13 1 -0.000092302 0.000000897 -0.000065764 14 6 -0.000343190 0.000001492 0.000033600 15 1 -0.000092332 -0.000000462 -0.000065793 16 1 0.000034297 -0.000001171 0.000071052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343190 RMS 0.000098731 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 = 0.0006869348 Magnitude of analytic gradient = 0.0006840311 Magnitude of difference = 0.0000079605 Angle between gradients (degrees)= 0.6195 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001144 at pt 92 Maximum DWI gradient std dev = 0.822479805 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.66713 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815130 -1.506817 0.642112 2 1 0 0.206878 -1.117338 1.446912 3 1 0 0.839986 -2.586171 0.611638 4 6 0 1.469242 -0.737241 -0.231606 5 1 0 2.067166 -1.189399 -1.029036 6 6 0 1.472349 0.731020 -0.231926 7 1 0 2.072073 1.180295 -1.029634 8 6 0 0.821624 1.503739 0.641547 9 1 0 0.211851 1.117190 1.446607 10 1 0 0.851051 2.582965 0.610602 11 6 0 -2.186349 -0.659285 -0.425477 12 1 0 -1.505404 -1.254122 -1.022304 13 1 0 -2.862530 -1.256643 0.171581 14 6 0 -2.183897 0.668144 -0.424748 15 1 0 -2.857868 1.267341 0.172965 16 1 0 -1.500761 1.261115 -1.020928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080070 1.804433 0.000000 4 C 1.335475 2.134352 2.127338 0.000000 5 H 2.112128 3.097771 2.479668 1.094466 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162684 7 H 3.405174 3.858931 4.289298 2.162683 2.369699 8 C 3.010563 2.810084 4.090060 2.490742 3.405175 9 H 2.810083 2.234534 3.847936 2.799347 3.858932 10 H 4.090060 3.847936 5.169147 3.480695 4.289298 11 C 3.296503 3.072978 3.734595 3.661558 4.328706 12 H 2.866882 3.007931 3.153565 3.121039 3.573162 13 H 3.716068 3.326731 3.958524 4.381390 5.074239 14 C 3.855231 3.522338 4.561636 3.918907 4.678372 15 H 4.626766 4.086845 5.358741 4.786011 5.633501 16 H 3.973726 3.829270 4.790196 3.665702 4.328416 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 C 1.335474 2.112127 0.000000 9 H 2.134351 3.097769 1.081372 0.000000 10 H 2.127337 2.479667 1.080070 1.804432 0.000000 11 C 3.918735 4.677950 3.855531 3.523056 4.561956 12 H 3.665038 4.327214 3.973570 3.829831 4.789833 13 H 4.785895 5.633106 4.627480 4.088104 5.359665 14 C 3.661867 4.329142 3.296720 3.072982 3.734889 15 H 4.382050 5.075248 3.716735 3.326843 3.959606 16 H 3.121364 3.573759 2.866385 3.007072 3.152808 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807528 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100904 2.523988 1.081912 0.000000 16 H 2.124271 2.515242 3.100903 1.083384 1.807529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650884 2.1183034 1.5770971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8711001020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000001 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717015275596E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099064 0.000028035 -0.000102993 2 1 0.000007913 -0.000003890 -0.000034560 3 1 0.000007741 0.000001758 -0.000006057 4 6 0.000244193 -0.000025142 0.000073841 5 1 0.000021995 0.000004700 0.000033167 6 6 0.000243905 0.000023906 0.000073358 7 1 0.000021997 -0.000004672 0.000032815 8 6 0.000099091 -0.000028315 -0.000102595 9 1 0.000007876 0.000003755 -0.000034199 10 1 0.000007707 -0.000001773 -0.000006099 11 6 -0.000326870 -0.000304997 0.000037062 12 1 -0.000307029 0.000203742 0.000366104 13 1 0.000253407 0.000208598 -0.000366244 14 6 -0.000326037 0.000306381 0.000037299 15 1 0.000252720 -0.000209282 -0.000366619 16 1 -0.000307674 -0.000202805 0.000365719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366619 RMS 0.000182888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553304850 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 0.815087 -1.506815 0.642223 2 1 0 0.207342 -1.117339 1.447358 3 1 0 0.839907 -2.586171 0.611725 4 6 0 1.468702 -0.737240 -0.231814 5 1 0 2.066154 -1.189399 -1.029546 6 6 0 1.471811 0.731022 -0.232134 7 1 0 2.071065 1.180300 -1.030142 8 6 0 0.821581 1.503738 0.641658 9 1 0 0.212312 1.117190 1.447050 10 1 0 0.850973 2.582965 0.610689 11 6 0 -2.185804 -0.659286 -0.425392 12 1 0 -1.503975 -1.254107 -1.019610 13 1 0 -2.862890 -1.256628 0.169011 14 6 0 -2.183352 0.668143 -0.424663 15 1 0 -2.858229 1.267328 0.170395 16 1 0 -1.499332 1.261091 -1.018235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804407 0.000000 4 C 1.335440 2.134274 2.127319 0.000000 5 H 2.112045 3.097649 2.479602 1.094428 0.000000 6 C 2.490723 2.799288 3.480685 1.468265 2.162667 7 H 3.405125 3.858836 4.289263 2.162667 2.369704 8 C 3.010560 2.810069 4.090059 2.490723 3.405125 9 H 2.810069 2.234535 3.847924 2.799288 3.858836 10 H 4.090059 3.847925 5.169148 3.480685 4.289262 11 C 3.295976 3.073134 3.734089 3.660460 4.327259 12 H 2.864193 3.005536 3.151100 3.118426 3.570729 13 H 3.716724 3.328649 3.959089 4.380995 5.073119 14 C 3.854779 3.522474 4.561222 3.917881 4.677034 15 H 4.627283 4.088398 5.359145 4.785646 5.632488 16 H 3.971771 3.827377 4.788552 3.663471 4.326399 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081335 0.000000 10 H 2.127319 2.479601 1.080071 1.804407 0.000000 11 C 3.917710 4.676616 3.855079 3.523190 4.561543 12 H 3.662807 4.325200 3.971615 3.827937 4.788191 13 H 4.785530 5.632095 4.627996 4.089654 5.360069 14 C 3.660770 4.327698 3.296192 3.073135 3.734384 15 H 4.381655 5.074131 3.717389 3.328756 3.960169 16 H 3.118753 3.571331 2.863697 3.004674 3.150346 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 2.123807 2.515203 3.099638 1.082497 1.805403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652188 2.1193126 1.5776387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8851378675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716995543953E-01 A.U. after 9 cycles NFock= 8 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 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 0.000087351 -0.000000253 -0.000078377 2 1 -0.000005870 -0.000000157 -0.000016608 3 1 0.000008135 -0.000000058 -0.000005928 4 6 0.000261232 -0.000000776 0.000052555 5 1 0.000035399 -0.000000032 0.000014644 6 6 0.000260733 -0.000000288 0.000052217 7 1 0.000035240 -0.000000105 0.000014524 8 6 0.000087578 -0.000000177 -0.000078087 9 1 -0.000005728 0.000000168 -0.000016489 10 1 0.000008091 0.000000019 -0.000005947 11 6 -0.000330112 -0.000000294 0.000029451 12 1 0.000028191 0.000001120 0.000070085 13 1 -0.000084031 0.000001068 -0.000065635 14 6 -0.000330301 0.000001712 0.000029221 15 1 -0.000084064 -0.000000666 -0.000065672 16 1 0.000028156 -0.000001282 0.000070045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330301 RMS 0.000094312 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 = 0.0006567451 Magnitude of analytic gradient = 0.0006534120 Magnitude of difference = 0.0000090871 Angle between gradients (degrees)= 0.7394 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001216 at pt 96 Maximum DWI gradient std dev = 0.856356618 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.92831 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819201 -1.506834 0.638761 2 1 0 0.204143 -1.117409 1.438440 3 1 0 0.844466 -2.586206 0.608612 4 6 0 1.480822 -0.737270 -0.229278 5 1 0 2.085691 -1.189432 -1.021468 6 6 0 1.483903 0.731002 -0.229616 7 1 0 2.090495 1.180257 -1.022142 8 6 0 0.825709 1.503737 0.638211 9 1 0 0.209208 1.117265 1.438211 10 1 0 0.855504 2.582979 0.607563 11 6 0 -2.201178 -0.659246 -0.424293 12 1 0 -1.491961 -1.254003 -0.987456 13 1 0 -2.905835 -1.256564 0.138868 14 6 0 -2.198734 0.668169 -0.423575 15 1 0 -2.901189 1.267468 0.140232 16 1 0 -1.487335 1.260917 -0.986102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.080089 1.804437 0.000000 4 C 1.335463 2.134408 2.127340 0.000000 5 H 2.112131 3.097831 2.479673 1.094478 0.000000 6 C 2.490746 2.799432 3.480715 1.468275 2.162694 7 H 3.405179 3.859023 4.289311 2.162693 2.369694 8 C 3.010578 2.810180 4.090093 2.490747 3.405179 9 H 2.810179 2.234680 3.848050 2.799432 3.859023 10 H 4.090093 3.848051 5.169197 3.480715 4.289311 11 C 3.312277 3.076565 3.749135 3.687986 4.360615 12 H 2.837247 2.963173 3.127473 3.111155 3.578396 13 H 3.766752 3.373457 4.006664 4.432601 5.125058 14 C 3.868737 3.525508 4.573558 3.943621 4.707915 15 H 4.667610 4.125053 5.394452 4.832963 5.679338 16 H 3.952307 3.794197 4.772920 3.657252 4.332664 6 7 8 9 10 6 C 0.000000 7 H 1.094478 0.000000 8 C 1.335463 2.112130 0.000000 9 H 2.134407 3.097829 1.081404 0.000000 10 H 2.127339 2.479671 1.080088 1.804437 0.000000 11 C 3.943413 4.707404 3.869038 3.526311 4.573845 12 H 3.656545 4.331375 3.952153 3.794831 4.772536 13 H 4.832803 5.678851 4.668300 4.126360 5.395316 14 C 3.688276 4.360964 3.312525 3.076706 3.749416 15 H 4.433239 5.125976 3.767437 3.373704 4.007707 16 H 3.111484 3.578920 2.836816 2.962463 3.126741 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124202 2.126247 0.000000 15 H 2.126247 3.100873 2.524036 1.081887 0.000000 16 H 2.124200 2.514924 3.100872 1.083456 1.807665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773086 2.0943399 1.5619711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7425081525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000001 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716345148642E-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=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102512 0.000025449 -0.000090859 2 1 0.000008700 -0.000003423 -0.000030483 3 1 0.000007996 0.000001576 -0.000005380 4 6 0.000229157 -0.000022937 0.000069030 5 1 0.000020113 0.000004231 0.000030026 6 6 0.000228743 0.000021654 0.000068344 7 1 0.000020138 -0.000004155 0.000029532 8 6 0.000102626 -0.000025646 -0.000090309 9 1 0.000008633 0.000003255 -0.000029984 10 1 0.000007959 -0.000001585 -0.000005438 11 6 -0.000316906 -0.000294235 0.000029806 12 1 -0.000315980 0.000196068 0.000335295 13 1 0.000264814 0.000201534 -0.000337064 14 6 -0.000316125 0.000295580 0.000030015 15 1 0.000264185 -0.000202324 -0.000337448 16 1 -0.000316567 -0.000195042 0.000334919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337448 RMS 0.000175892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580186336 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 0.819151 -1.506834 0.638870 2 1 0 0.204599 -1.117412 1.438895 3 1 0 0.844378 -2.586207 0.608693 4 6 0 1.480279 -0.737269 -0.229496 5 1 0 2.084679 -1.189432 -1.021996 6 6 0 1.483361 0.731003 -0.229833 7 1 0 2.089488 1.180261 -1.022668 8 6 0 0.825659 1.503737 0.638319 9 1 0 0.209659 1.117267 1.438663 10 1 0 0.855418 2.582980 0.607644 11 6 0 -2.200622 -0.659248 -0.424196 12 1 0 -1.490555 -1.253991 -0.984650 13 1 0 -2.906155 -1.256548 0.136201 14 6 0 -2.198178 0.668168 -0.423478 15 1 0 -2.901509 1.267455 0.137565 16 1 0 -1.485930 1.260898 -0.983296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080090 1.804415 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097721 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 H 3.405134 3.858938 4.289279 2.162679 2.369698 8 C 3.010577 2.810170 4.090094 2.490730 3.405134 9 H 2.810169 2.234684 3.848043 2.799381 3.858938 10 H 4.090094 3.848044 5.169199 3.480705 4.289278 11 C 3.311728 3.076705 3.748608 3.686873 4.359159 12 H 2.834518 2.960705 3.124973 3.108556 3.576012 13 H 3.767389 3.375375 4.007211 4.432176 5.123899 14 C 3.868267 3.525630 4.573126 3.942580 4.706567 15 H 4.668115 4.126615 5.394844 4.832569 5.678288 16 H 3.950336 3.792263 4.771266 3.655035 4.330688 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097721 1.081371 0.000000 10 H 2.127322 2.479610 1.080090 1.804415 0.000000 11 C 3.942373 4.706061 3.868568 3.526429 4.573414 12 H 3.654330 4.329404 3.950182 3.792893 4.770885 13 H 4.832411 5.677804 4.668803 4.127917 5.395708 14 C 3.687164 4.359513 3.311975 3.076839 3.748890 15 H 4.432815 5.124821 3.768071 3.375615 4.008252 16 H 3.108888 3.576544 2.834087 2.959989 3.124245 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 2.123756 2.125795 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123755 2.514893 3.099653 1.082601 1.805613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774288 2.0953491 1.5625155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7564352394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716326940744E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092318 -0.000000333 -0.000067568 2 1 -0.000003680 -0.000000179 -0.000014517 3 1 0.000008401 -0.000000063 -0.000005162 4 6 0.000245044 -0.000000745 0.000049618 5 1 0.000032331 -0.000000030 0.000013275 6 6 0.000244383 -0.000000249 0.000049145 7 1 0.000032117 -0.000000094 0.000013108 8 6 0.000092662 -0.000000116 -0.000067179 9 1 -0.000003488 0.000000181 -0.000014354 10 1 0.000008346 0.000000023 -0.000005191 11 6 -0.000319958 -0.000000494 0.000021543 12 1 0.000020443 0.000001175 0.000065783 13 1 -0.000074582 0.000001176 -0.000062749 14 6 -0.000320132 0.000001866 0.000021294 15 1 -0.000074614 -0.000000814 -0.000062789 16 1 0.000020410 -0.000001304 0.000065742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320132 RMS 0.000089927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006263082 Magnitude of analytic gradient = 0.0006230357 Magnitude of difference = 0.0000093325 Angle between gradients (degrees)= 0.8016 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873112199 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 10.18940 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823883 -1.506854 0.635752 2 1 0 0.202615 -1.117492 1.430683 3 1 0 0.849500 -2.586244 0.605873 4 6 0 1.492447 -0.737299 -0.226939 5 1 0 2.103704 -1.189467 -1.014223 6 6 0 1.495489 0.730984 -0.227306 7 1 0 2.108360 1.180223 -1.015011 8 6 0 0.830412 1.503734 0.635224 9 1 0 0.207813 1.117348 1.430564 10 1 0 0.860501 2.582993 0.604804 11 6 0 -2.216654 -0.659206 -0.423454 12 1 0 -1.481875 -1.253900 -0.952961 13 1 0 -2.947091 -1.256479 0.105770 14 6 0 -2.214218 0.668195 -0.422748 15 1 0 -2.942460 1.267582 0.107113 16 1 0 -1.477264 1.260750 -0.951629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 H 1.080107 1.804440 0.000000 4 C 1.335451 2.134461 2.127335 0.000000 5 H 2.112130 3.097884 2.479663 1.094490 0.000000 6 C 2.490752 2.799521 3.480732 1.468287 2.162706 7 H 3.405184 3.859116 4.289320 2.162706 2.369695 8 C 3.010595 2.810287 4.090128 2.490752 3.405185 9 H 2.810285 2.234846 3.848177 2.799521 3.859117 10 H 4.090129 3.848180 5.169249 3.480732 4.289319 11 C 3.329458 3.082323 3.764876 3.715124 4.392685 12 H 2.811497 2.921965 3.104902 3.104928 3.586682 13 H 3.816257 3.419848 4.053699 4.482158 5.173916 14 C 3.883467 3.530576 4.586480 3.969020 4.737637 15 H 4.707685 4.163162 5.429521 4.878477 5.723483 16 H 3.933788 3.762106 4.758046 3.651925 4.339448 6 7 8 9 10 6 C 0.000000 7 H 1.094489 0.000000 8 C 1.335450 2.112129 0.000000 9 H 2.134459 3.097881 1.081429 0.000000 10 H 2.127335 2.479661 1.080107 1.804439 0.000000 11 C 3.968766 4.737001 3.883776 3.531510 4.586726 12 H 3.651169 4.338040 3.933643 3.762852 4.757637 13 H 4.878265 5.722871 4.708357 4.164559 5.430318 14 C 3.715382 4.392906 3.329744 3.082650 3.765131 15 H 4.482763 5.174705 3.816966 3.420279 4.054691 16 H 3.105246 3.587088 2.811141 2.921454 3.104184 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 1.327403 2.124124 2.126219 0.000000 15 H 2.126219 3.100796 2.524066 1.081829 0.000000 16 H 2.124122 2.514654 3.100795 1.083484 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889574 2.0696142 1.5464972 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6055277578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000407 0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715723207047E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106623 0.000021886 -0.000075315 2 1 0.000009272 -0.000002846 -0.000025534 3 1 0.000008361 0.000001357 -0.000004475 4 6 0.000212987 -0.000019796 0.000062672 5 1 0.000018361 0.000003607 0.000025974 6 6 0.000212405 0.000018455 0.000061736 7 1 0.000018407 -0.000003480 0.000025313 8 6 0.000106824 -0.000021990 -0.000074612 9 1 0.000009174 0.000002645 -0.000024878 10 1 0.000008317 -0.000001358 -0.000004556 11 6 -0.000306501 -0.000272235 0.000020086 12 1 -0.000309538 0.000180976 0.000293866 13 1 0.000260843 0.000186627 -0.000296879 14 6 -0.000305740 0.000273542 0.000020281 15 1 0.000260275 -0.000187436 -0.000297227 16 1 -0.000310069 -0.000179953 0.000293547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310069 RMS 0.000163720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.588059001 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 0.823823 -1.506855 0.635847 2 1 0 0.203028 -1.117497 1.431112 3 1 0 0.849403 -2.586246 0.605937 4 6 0 1.491931 -0.737299 -0.227155 5 1 0 2.102752 -1.189467 -1.014736 6 6 0 1.494975 0.730986 -0.227520 7 1 0 2.107416 1.180226 -1.015520 8 6 0 0.830351 1.503735 0.635318 9 1 0 0.208219 1.117351 1.430988 10 1 0 0.860407 2.582996 0.604868 11 6 0 -2.216113 -0.659208 -0.423346 12 1 0 -1.480524 -1.253893 -0.950111 13 1 0 -2.947389 -1.256465 0.103079 14 6 0 -2.213677 0.668194 -0.422639 15 1 0 -2.942758 1.267570 0.104422 16 1 0 -1.475912 1.260735 -0.948779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804422 0.000000 4 C 1.335424 2.134402 2.127320 0.000000 5 H 2.112065 3.097791 2.479609 1.094461 0.000000 6 C 2.490738 2.799478 3.480724 1.468288 2.162693 7 H 3.405147 3.859046 4.289293 2.162693 2.369698 8 C 3.010597 2.810282 4.090132 2.490739 3.405147 9 H 2.810281 2.234855 3.848177 2.799479 3.859046 10 H 4.090132 3.848178 5.169254 3.480724 4.289291 11 C 3.328905 3.082416 3.764345 3.714052 4.391300 12 H 2.808784 2.919448 3.102420 3.102422 3.584438 13 H 3.816881 3.421713 4.054235 4.481758 5.172807 14 C 3.882994 3.530659 4.586045 3.968016 4.736354 15 H 4.708182 4.164688 5.429908 4.878105 5.722475 16 H 3.931842 3.760148 4.756417 3.649791 4.337589 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097790 1.081402 0.000000 10 H 2.127320 2.479607 1.080108 1.804422 0.000000 11 C 3.967765 4.735725 3.883302 3.531587 4.586293 12 H 3.649037 4.336187 3.931697 3.760889 4.756010 13 H 4.877894 5.721868 4.708854 4.166079 5.430706 14 C 3.714312 4.391529 3.329190 3.082736 3.764602 15 H 4.482363 5.173601 3.817587 3.422134 4.055225 16 H 3.102744 3.584853 2.808427 2.918930 3.101706 11 12 13 14 15 11 C 0.000000 12 H 1.082694 0.000000 13 H 1.081020 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125799 3.099669 2.524040 1.081019 0.000000 16 H 2.123713 2.514633 3.099669 1.082694 1.805800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890802 2.0705782 1.5470175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6188114001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715707706015E-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 0.000098494 -0.000000337 -0.000054344 2 1 -0.000001218 -0.000000179 -0.000012020 3 1 0.000008780 -0.000000060 -0.000004180 4 6 0.000226974 -0.000000687 0.000045892 5 1 0.000028898 -0.000000033 0.000011606 6 6 0.000226105 -0.000000233 0.000045240 7 1 0.000028617 -0.000000077 0.000011382 8 6 0.000098952 -0.000000132 -0.000053863 9 1 -0.000000966 0.000000172 -0.000011806 10 1 0.000008709 0.000000019 -0.000004223 11 6 -0.000309277 -0.000000604 0.000011893 12 1 0.000012544 0.000001153 0.000059121 13 1 -0.000064858 0.000001205 -0.000057719 14 6 -0.000309394 0.000001927 0.000011685 15 1 -0.000064881 -0.000000887 -0.000057753 16 1 0.000012522 -0.000001247 0.000059088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309394 RMS 0.000085218 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 = 0.0005931964 Magnitude of analytic gradient = 0.0005904084 Magnitude of difference = 0.0000087816 Angle between gradients (degrees)= 0.8062 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.869042498 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.45044 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829303 -1.506873 0.633197 2 1 0 0.202529 -1.117581 1.423853 3 1 0 0.855219 -2.586281 0.603537 4 6 0 1.504105 -0.737329 -0.224613 5 1 0 2.121076 -1.189505 -1.007437 6 6 0 1.507092 0.730967 -0.225021 7 1 0 2.125522 1.180194 -1.008391 8 6 0 0.835860 1.503728 0.632697 9 1 0 0.207914 1.117430 1.423889 10 1 0 0.866168 2.583004 0.602434 11 6 0 -2.232895 -0.659165 -0.423053 12 1 0 -1.475395 -1.253818 -0.919559 13 1 0 -2.986272 -1.256390 0.072872 14 6 0 -2.230463 0.668224 -0.422354 15 1 0 -2.981647 1.267684 0.074198 16 1 0 -1.470790 1.260617 -0.918242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081450 0.000000 3 H 1.080126 1.804440 0.000000 4 C 1.335437 2.134510 2.127325 0.000000 5 H 2.112127 3.097930 2.479641 1.094500 0.000000 6 C 2.490756 2.799608 3.480745 1.468299 2.162721 7 H 3.405190 3.859207 4.289326 2.162720 2.369703 8 C 3.010608 2.810391 4.090159 2.490756 3.405190 9 H 2.810389 2.235017 3.848305 2.799607 3.859208 10 H 4.090160 3.848308 5.169297 3.480745 4.289325 11 C 3.348333 3.090711 3.782077 3.743081 4.424911 12 H 2.790470 2.885407 3.086590 3.102762 3.598120 13 H 3.864624 3.465959 4.099666 4.530055 5.220780 14 C 3.899667 3.537941 4.600618 3.995206 4.767533 15 H 4.746998 4.201194 5.463953 4.922533 5.765891 16 H 3.918723 3.733796 4.746025 3.650056 4.348857 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 C 1.335437 2.112124 0.000000 9 H 2.134508 3.097926 1.081447 0.000000 10 H 2.127324 2.479638 1.080126 1.804438 0.000000 11 C 3.994895 4.766724 3.899997 3.539072 4.600813 12 H 3.649244 4.347287 3.918605 3.734715 4.745586 13 H 4.922260 5.765111 4.747668 4.202748 5.464675 14 C 3.743287 4.424947 3.348662 3.091292 3.782287 15 H 4.530604 5.221382 3.865359 3.466633 4.100583 16 H 3.103041 3.598340 2.790188 2.885157 3.085861 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 2.126179 0.000000 15 H 2.126179 3.100697 2.524079 1.081755 0.000000 16 H 2.124048 2.514440 3.100696 1.083484 1.807672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997503 2.0439690 1.5306171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4576753490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000409 0.000001 -0.000056 Rot= 1.000000 0.000001 0.000269 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715154456893E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-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 0.000109076 0.000017770 -0.000058626 2 1 0.000009447 -0.000002238 -0.000020333 3 1 0.000008633 0.000001116 -0.000003483 4 6 0.000195429 -0.000016110 0.000055072 5 1 0.000016721 0.000002910 0.000021467 6 6 0.000194620 0.000014702 0.000053824 7 1 0.000016784 -0.000002726 0.000020610 8 6 0.000109380 -0.000017759 -0.000057763 9 1 0.000009321 0.000002002 -0.000019499 10 1 0.000008577 -0.000001111 -0.000003597 11 6 -0.000292924 -0.000244922 0.000009999 12 1 -0.000292661 0.000162513 0.000250036 13 1 0.000246701 0.000167911 -0.000253738 14 6 -0.000292102 0.000246177 0.000010215 15 1 0.000246171 -0.000168644 -0.000254003 16 1 -0.000293172 -0.000161593 0.000249819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293172 RMS 0.000148908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573607746 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 0.829236 -1.506875 0.633272 2 1 0 0.202881 -1.117588 1.424234 3 1 0 0.855117 -2.586284 0.603580 4 6 0 1.503638 -0.737328 -0.224815 5 1 0 2.120226 -1.189504 -1.007909 6 6 0 1.506628 0.730968 -0.225222 7 1 0 2.124681 1.180196 -1.008857 8 6 0 0.835792 1.503730 0.632771 9 1 0 0.208258 1.117435 1.424264 10 1 0 0.866068 2.583008 0.602478 11 6 0 -2.232394 -0.659167 -0.422937 12 1 0 -1.474142 -1.253815 -0.916743 13 1 0 -2.986547 -1.256377 0.070229 14 6 0 -2.229961 0.668223 -0.422238 15 1 0 -2.981923 1.267673 0.071556 16 1 0 -1.469537 1.260607 -0.915425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 H 1.080127 1.804426 0.000000 4 C 1.335415 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479596 1.094477 0.000000 6 C 2.490746 2.799575 3.480739 1.468300 2.162710 7 H 3.405161 3.859153 4.289303 2.162711 2.369705 8 C 3.010613 2.810391 4.090164 2.490746 3.405160 9 H 2.810390 2.235030 3.848310 2.799575 3.859153 10 H 4.090165 3.848313 5.169304 3.480739 4.289301 11 C 3.347800 3.090753 3.781566 3.742098 4.423658 12 H 2.787855 2.882904 3.084202 3.100435 3.596099 13 H 3.865226 3.467715 4.100183 4.529705 5.219769 14 C 3.899211 3.537980 4.600199 3.994285 4.766371 15 H 4.747481 4.202640 5.464331 4.922207 5.764971 16 H 3.916858 3.731862 4.744466 3.648076 4.347182 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134462 3.097854 1.081427 0.000000 10 H 2.127312 2.479594 1.080127 1.804425 0.000000 11 C 3.993977 4.765571 3.899539 3.539102 4.600396 12 H 3.647267 4.345622 3.916739 3.732775 4.744031 13 H 4.921936 5.764198 4.748150 4.204185 5.465054 14 C 3.742306 4.423703 3.348128 3.091322 3.781778 15 H 4.530256 5.220378 3.865958 3.468377 4.101100 16 H 3.100719 3.596332 2.787573 2.882644 3.083476 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805960 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514426 3.099684 1.082773 1.805960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998806 2.0448487 1.5310907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4698939079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715141907409E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103248 -0.000000282 -0.000040719 2 1 0.000001098 -0.000000162 -0.000009447 3 1 0.000009065 -0.000000052 -0.000003136 4 6 0.000206997 -0.000000612 0.000041375 5 1 0.000025299 -0.000000037 0.000009801 6 6 0.000205861 -0.000000227 0.000040487 7 1 0.000024933 -0.000000059 0.000009502 8 6 0.000103835 -0.000000196 -0.000040146 9 1 0.000001425 0.000000147 -0.000009171 10 1 0.000008972 0.000000011 -0.000003200 11 6 -0.000295427 -0.000000610 0.000002509 12 1 0.000005789 0.000001057 0.000051518 13 1 -0.000055720 0.000001146 -0.000051638 14 6 -0.000295436 0.000001866 0.000002415 15 1 -0.000055726 -0.000000868 -0.000051655 16 1 0.000005786 -0.000001123 0.000051506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295436 RMS 0.000079921 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 = 0.0005558052 Magnitude of analytic gradient = 0.0005537109 Magnitude of difference = 0.0000076851 Angle between gradients (degrees)= 0.7637 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854759084 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.71146 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835478 -1.506889 0.631149 2 1 0 0.203942 -1.117668 1.418061 3 1 0 0.861648 -2.586314 0.601670 4 6 0 1.515736 -0.737359 -0.222332 5 1 0 2.137692 -1.189546 -1.001209 6 6 0 1.518645 0.730950 -0.222802 7 1 0 2.141835 1.180171 -1.002407 8 6 0 0.842075 1.503715 0.630687 9 1 0 0.209596 1.117505 1.418319 10 1 0 0.872521 2.583009 0.600511 11 6 0 -2.249863 -0.659124 -0.423115 12 1 0 -1.472299 -1.253756 -0.887570 13 1 0 -3.023505 -1.256298 0.040464 14 6 0 -2.247427 0.668254 -0.422416 15 1 0 -3.018873 1.267775 0.041791 16 1 0 -1.467685 1.260515 -0.886250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081462 0.000000 3 H 1.080144 1.804436 0.000000 4 C 1.335424 2.134555 2.127309 0.000000 5 H 2.112122 3.097970 2.479611 1.094510 0.000000 6 C 2.490757 2.799689 3.480752 1.468311 2.162739 7 H 3.405196 3.859294 4.289329 2.162738 2.369720 8 C 3.010612 2.810485 4.090179 2.490758 3.405196 9 H 2.810482 2.235180 3.848423 2.799688 3.859294 10 H 4.090180 3.848427 5.169334 3.480752 4.289328 11 C 3.368903 3.101830 3.800756 3.771760 4.457149 12 H 2.774242 2.853811 3.072598 3.104443 3.612350 13 H 3.911963 3.511895 4.144673 4.576360 5.265690 14 C 3.917340 3.547687 4.615985 4.022086 4.797467 15 H 4.785616 4.239221 5.497810 4.965179 5.806585 16 H 3.907120 3.709440 4.736855 3.651450 4.360591 6 7 8 9 10 6 C 0.000000 7 H 1.094508 0.000000 8 C 1.335423 2.112120 0.000000 9 H 2.134552 3.097965 1.081459 0.000000 10 H 2.127309 2.479608 1.080144 1.804433 0.000000 11 C 4.021701 4.796415 3.917711 3.549117 4.616115 12 H 3.650578 4.358802 3.907056 3.710630 4.736384 13 H 4.964835 5.805574 4.786308 4.241034 5.498449 14 C 3.771879 4.456912 3.369280 3.102756 3.800887 15 H 4.576817 5.266016 3.912721 3.512894 4.145474 16 H 3.104637 3.612282 2.774029 2.853903 3.071810 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123986 2.126136 0.000000 15 H 2.126136 3.100600 2.524077 1.081685 0.000000 16 H 2.123985 2.514276 3.100600 1.083472 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095287 2.0175252 1.5144044 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2989618552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000407 0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714640119544E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.49D-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 0.000108517 0.000013665 -0.000042914 2 1 0.000009234 -0.000001678 -0.000015482 3 1 0.000008678 0.000000879 -0.000002532 4 6 0.000176598 -0.000012413 0.000046881 5 1 0.000015117 0.000002240 0.000017051 6 6 0.000175481 0.000010922 0.000045224 7 1 0.000015185 -0.000001990 0.000015951 8 6 0.000108958 -0.000013497 -0.000041868 9 1 0.000009090 0.000001405 -0.000014427 10 1 0.000008604 -0.000000863 -0.000002692 11 6 -0.000274900 -0.000218312 0.000001324 12 1 -0.000272154 0.000144678 0.000210349 13 1 0.000229373 0.000149577 -0.000214310 14 6 -0.000273896 0.000219483 0.000001615 15 1 0.000228821 -0.000150141 -0.000214445 16 1 -0.000272707 -0.000143956 0.000210275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274900 RMS 0.000134062 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.544461057 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 0.835408 -1.506892 0.631207 2 1 0 0.204235 -1.117677 1.418390 3 1 0 0.861546 -2.586318 0.601696 4 6 0 1.515325 -0.737358 -0.222516 5 1 0 2.136951 -1.189544 -1.001632 6 6 0 1.518236 0.730951 -0.222984 7 1 0 2.141106 1.180172 -1.002822 8 6 0 0.842003 1.503719 0.630743 9 1 0 0.209878 1.117513 1.418641 10 1 0 0.872422 2.583013 0.600538 11 6 0 -2.249410 -0.659125 -0.422998 12 1 0 -1.471174 -1.253756 -0.884842 13 1 0 -3.023747 -1.256286 0.037916 14 6 0 -2.246974 0.668253 -0.422299 15 1 0 -3.019115 1.267766 0.039243 16 1 0 -1.466559 1.260508 -0.883521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.080145 1.804426 0.000000 4 C 1.335407 2.134519 2.127299 0.000000 5 H 2.112081 3.097912 2.479575 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162730 7 H 3.405175 3.859255 4.289312 2.162730 2.369721 8 C 3.010618 2.810489 4.090187 2.490751 3.405173 9 H 2.810488 2.235196 3.848432 2.799667 3.859254 10 H 4.090188 3.848436 5.169342 3.480748 4.289309 11 C 3.368405 3.101831 3.800278 3.770880 4.456043 12 H 2.771786 2.851384 3.070358 3.102340 3.610585 13 H 3.912528 3.513515 4.145158 4.576055 5.264781 14 C 3.916913 3.547691 4.615593 4.021262 4.796439 15 H 4.786073 4.240563 5.498168 4.964895 5.805757 16 H 3.905376 3.707575 4.735400 3.649662 4.359127 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097911 1.081444 0.000000 10 H 2.127299 2.479574 1.080145 1.804425 0.000000 11 C 4.020880 4.795398 3.917282 3.549109 4.615725 12 H 3.648793 4.357349 3.905311 3.708758 4.734933 13 H 4.964553 5.804754 4.786763 4.242364 5.498808 14 C 3.771003 4.455817 3.368780 3.102743 3.800412 15 H 4.576515 5.265117 3.913283 3.514500 4.145960 16 H 3.102539 3.610531 2.771572 2.851463 3.069574 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081037 1.806094 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123659 2.514269 3.099698 1.082838 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096623 2.0183067 1.5148241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3099724671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714630068651E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104901 -0.000000198 -0.000028328 2 1 0.000002977 -0.000000137 -0.000007072 3 1 0.000009120 -0.000000041 -0.000002165 4 6 0.000185620 -0.000000535 0.000036295 5 1 0.000021740 -0.000000041 0.000008023 6 6 0.000184125 -0.000000219 0.000035086 7 1 0.000021259 -0.000000042 0.000007624 8 6 0.000105662 -0.000000263 -0.000027646 9 1 0.000003404 0.000000118 -0.000006713 10 1 0.000008998 0.000000001 -0.000002260 11 6 -0.000277195 -0.000000564 -0.000005165 12 1 0.000000801 0.000000931 0.000044272 13 1 -0.000047609 0.000001039 -0.000045600 14 6 -0.000277041 0.000001724 -0.000005059 15 1 -0.000047588 -0.000000796 -0.000045584 16 1 0.000000825 -0.000000977 0.000044293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277195 RMS 0.000073914 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 = 0.0005135559 Magnitude of analytic gradient = 0.0005120912 Magnitude of difference = 0.0000065037 Angle between gradients (degrees)= 0.7080 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848211287 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.97253 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842342 -1.506900 0.629615 2 1 0 0.206781 -1.117750 1.413323 3 1 0 0.868741 -2.586341 0.600294 4 6 0 1.527258 -0.737388 -0.220129 5 1 0 2.153470 -1.189590 -0.995594 6 6 0 1.530050 0.730932 -0.220694 7 1 0 2.157165 1.180153 -0.997159 8 6 0 0.848999 1.503697 0.629203 9 1 0 0.212831 1.117572 1.413908 10 1 0 0.879501 2.583007 0.599043 11 6 0 -2.267417 -0.659084 -0.423616 12 1 0 -1.472061 -1.253712 -0.856883 13 1 0 -3.059033 -1.256202 0.008495 14 6 0 -2.264963 0.668286 -0.422901 15 1 0 -3.054368 1.267860 0.009853 16 1 0 -1.467412 1.260436 -0.855527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080162 1.804430 0.000000 4 C 1.335411 2.134596 2.127290 0.000000 5 H 2.112119 3.098006 2.479577 1.094520 0.000000 6 C 2.490755 2.799765 3.480755 1.468323 2.162759 7 H 3.405203 3.859376 4.289331 2.162758 2.369746 8 C 3.010604 2.810565 4.090188 2.490756 3.405202 9 H 2.810561 2.235331 3.848527 2.799763 3.859375 10 H 4.090190 3.848533 5.169359 3.480755 4.289329 11 C 3.390971 3.115505 3.820759 3.800934 4.489191 12 H 2.762289 2.826806 3.062453 3.109335 3.628750 13 H 3.958455 3.557843 4.188903 4.621202 5.308749 14 C 3.936314 3.559658 4.632454 4.049442 4.827238 15 H 4.823665 4.277377 5.531209 5.006517 5.845644 16 H 3.898558 3.688681 4.730192 3.655555 4.374132 6 7 8 9 10 6 C 0.000000 7 H 1.094518 0.000000 8 C 1.335411 2.112116 0.000000 9 H 2.134592 3.097999 1.081464 0.000000 10 H 2.127290 2.479574 1.080162 1.804425 0.000000 11 C 4.048960 4.825833 3.936762 3.561549 4.632502 12 H 3.654617 4.372031 3.898600 3.690304 4.729691 13 H 5.006088 5.844304 4.824421 4.279613 5.531756 14 C 3.800913 4.488541 3.391400 3.116921 3.820757 15 H 4.621508 5.308658 3.959229 3.559291 4.189521 16 H 3.109368 3.628231 2.762129 2.827360 3.061530 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.081632 1.807585 0.000000 14 C 1.327372 2.123938 2.126101 0.000000 15 H 2.126100 3.100524 2.524067 1.081631 0.000000 16 H 2.123938 2.514153 3.100526 1.083464 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182528 1.9905689 1.4980078 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1311747202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000401 0.000001 -0.000055 Rot= 1.000000 0.000001 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714179162436E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104717 0.000009980 -0.000029423 2 1 0.000008727 -0.000001211 -0.000011318 3 1 0.000008463 0.000000661 -0.000001698 4 6 0.000156943 -0.000009095 0.000038750 5 1 0.000013494 0.000001664 0.000013103 6 6 0.000155385 0.000007488 0.000036517 7 1 0.000013545 -0.000001336 0.000011681 8 6 0.000105371 -0.000009590 -0.000028122 9 1 0.000008587 0.000000896 -0.000009975 10 1 0.000008364 -0.000000633 -0.000001918 11 6 -0.000252743 -0.000196989 -0.000005079 12 1 -0.000254389 0.000130431 0.000178352 13 1 0.000215335 0.000134867 -0.000182368 14 6 -0.000251386 0.000198039 -0.000004642 15 1 0.000214666 -0.000135163 -0.000182326 16 1 -0.000255078 -0.000130010 0.000178467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255078 RMS 0.000121173 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580165867 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 0.842271 -1.506904 0.629661 2 1 0 0.207029 -1.117760 1.413614 3 1 0 0.868640 -2.586345 0.600307 4 6 0 1.526891 -0.737388 -0.220299 5 1 0 2.152814 -1.189588 -0.995979 6 6 0 1.529688 0.730933 -0.220861 7 1 0 2.156526 1.180154 -0.997533 8 6 0 0.848926 1.503701 0.629247 9 1 0 0.213064 1.117582 1.414189 10 1 0 0.879404 2.583012 0.599058 11 6 0 -2.267004 -0.659085 -0.423501 12 1 0 -1.471060 -1.253715 -0.854246 13 1 0 -3.059229 -1.256191 0.006039 14 6 0 -2.264551 0.668285 -0.422786 15 1 0 -3.054565 1.267853 0.007397 16 1 0 -1.466411 1.260431 -0.852890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 H 1.080163 1.804423 0.000000 4 C 1.335399 2.134570 2.127283 0.000000 5 H 2.112088 3.097963 2.479549 1.094507 0.000000 6 C 2.490752 2.799750 3.480753 1.468324 2.162752 7 H 3.405188 3.859350 4.289319 2.162753 2.369745 8 C 3.010613 2.810574 4.090197 2.490752 3.405186 9 H 2.810571 2.235350 3.848540 2.799750 3.859349 10 H 4.090199 3.848545 5.169369 3.480753 4.289315 11 C 3.390507 3.115480 3.820312 3.800140 4.488202 12 H 2.759997 2.824474 3.060364 3.107442 3.627211 13 H 3.958972 3.559336 4.189346 4.620918 5.307906 14 C 3.935916 3.559639 4.632087 4.048697 4.826319 15 H 4.824087 4.278620 5.531539 5.006253 5.844876 16 H 3.896936 3.686900 4.728840 3.653944 4.372854 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134569 3.097962 1.081454 0.000000 10 H 2.127283 2.479548 1.080163 1.804420 0.000000 11 C 4.048220 4.824928 3.936362 3.561515 4.632138 12 H 3.653011 4.370770 3.896977 3.688512 4.728345 13 H 5.005827 5.843547 4.824839 4.280839 5.532087 14 C 3.800124 4.487568 3.390934 3.116877 3.820314 15 H 4.621228 5.307829 3.959742 3.560764 4.189966 16 H 3.107480 3.626712 2.759836 2.825011 3.059448 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 1.327372 2.123645 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123644 2.514150 3.099712 1.082891 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183823 1.9912671 1.4983829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1411455334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714170866189E-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 0.000103064 -0.000000117 -0.000017954 2 1 0.000004314 -0.000000113 -0.000005037 3 1 0.000008916 -0.000000030 -0.000001333 4 6 0.000163610 -0.000000458 0.000030984 5 1 0.000018367 -0.000000042 0.000006385 6 6 0.000161606 -0.000000204 0.000029313 7 1 0.000017721 -0.000000029 0.000005843 8 6 0.000104095 -0.000000297 -0.000017116 9 1 0.000004888 0.000000095 -0.000004558 10 1 0.000008751 -0.000000004 -0.000001473 11 6 -0.000254901 -0.000000541 -0.000010627 12 1 -0.000002478 0.000000820 0.000038070 13 1 -0.000040536 0.000000941 -0.000040242 14 6 -0.000254522 0.000001569 -0.000010219 15 1 -0.000040478 -0.000000726 -0.000040177 16 1 -0.000002417 -0.000000863 0.000038141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254901 RMS 0.000067262 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 = 0.0004670400 Magnitude of analytic gradient = 0.0004660078 Magnitude of difference = 0.0000055999 Angle between gradients (degrees)= 0.6760 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860508469 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.23366 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849801 -1.506906 0.628575 2 1 0 0.210908 -1.117826 1.409605 3 1 0 0.876428 -2.586362 0.599409 4 6 0 1.538591 -0.737417 -0.218035 5 1 0 2.168365 -1.189636 -0.990613 6 6 0 1.541204 0.730916 -0.218751 7 1 0 2.171371 1.180139 -0.992752 8 6 0 0.856553 1.503675 0.628235 9 1 0 0.217572 1.117636 1.410694 10 1 0 0.887016 2.583001 0.598006 11 6 0 -2.285388 -0.659045 -0.424511 12 1 0 -1.474086 -1.253686 -0.827114 13 1 0 -3.093122 -1.256104 -0.023333 14 6 0 -2.282895 0.668317 -0.423750 15 1 0 -3.088382 1.267942 -0.021887 16 1 0 -1.469358 1.260368 -0.825664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081470 0.000000 3 H 1.080178 1.804420 0.000000 4 C 1.335400 2.134635 2.127268 0.000000 5 H 2.112117 3.098039 2.479539 1.094530 0.000000 6 C 2.490752 2.799835 3.480753 1.468335 2.162781 7 H 3.405210 3.859453 4.289333 2.162780 2.369778 8 C 3.010589 2.810635 4.090187 2.490752 3.405209 9 H 2.810630 2.235472 3.848620 2.799833 3.859452 10 H 4.090190 3.848628 5.169374 3.480754 4.289330 11 C 3.414275 3.131446 3.841880 3.830351 4.520832 12 H 2.753835 2.803672 3.055472 3.116686 3.646681 13 H 4.004314 3.604032 4.232579 4.664730 5.350075 14 C 3.956359 3.573591 4.649851 4.077029 4.856650 15 H 4.861294 4.315829 5.564296 5.046664 5.883155 16 H 3.892444 3.670903 4.725556 3.661709 4.388936 6 7 8 9 10 6 C 0.000000 7 H 1.094527 0.000000 8 C 1.335399 2.112113 0.000000 9 H 2.134629 3.098029 1.081464 0.000000 10 H 2.127269 2.479536 1.080178 1.804414 0.000000 11 C 4.076412 4.854709 3.956947 3.576224 4.649791 12 H 3.660699 4.386376 3.892680 3.673235 4.725033 13 H 5.046128 5.881321 4.862186 4.318769 5.564736 14 C 3.830101 4.519537 3.414767 3.133593 3.841658 15 H 4.664785 5.349326 4.005090 3.606136 4.232900 16 H 3.116431 3.645444 2.753703 2.804889 3.054291 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081599 1.807581 0.000000 14 C 1.327365 2.123905 2.126076 0.000000 15 H 2.126073 3.100476 2.524052 1.081598 0.000000 16 H 2.123906 2.514059 3.100480 1.083468 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259441 1.9634181 1.4815874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9567532887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene IRC.chk" B after Tr= -0.000393 0.000001 -0.000052 Rot= 1.000000 0.000001 0.000198 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713769689068E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-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 0.000098168 0.000006887 -0.000018469 2 1 0.000008020 -0.000000845 -0.000007941 3 1 0.000008027 0.000000474 -0.000000994 4 6 0.000137067 -0.000006317 0.000031137 5 1 0.000011854 0.000001209 0.000009783 6 6 0.000134819 0.000004539 0.000028039 7 1 0.000011838 -0.000000781 0.000007908 8 6 0.000099188 -0.000006182 -0.000016774 9 1 0.000007931 0.000000480 -0.000006196 10 1 0.000007885 -0.000000430 -0.000001301 11 6 -0.000227670 -0.000182661 -0.000009231 12 1 -0.000242670 0.000120796 0.000154237 13 1 0.000207909 0.000125032 -0.000158274 14 6 -0.000225688 0.000183543 -0.000008554 15 1 0.000206971 -0.000124913 -0.000157984 16 1 -0.000243651 -0.000120833 0.000154614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243651 RMS 0.000111074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575419245 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 0.849728 -1.506911 0.628615 2 1 0 0.211128 -1.117837 1.409877 3 1 0 0.876325 -2.586367 0.599415 4 6 0 1.538248 -0.737416 -0.218197 5 1 0 2.167757 -1.189634 -0.990979 6 6 0 1.540867 0.730916 -0.218908 7 1 0 2.170788 1.180139 -0.993101 8 6 0 0.856476 1.503681 0.628272 9 1 0 0.217769 1.117646 1.410949 10 1 0 0.886919 2.583007 0.598016 11 6 0 -2.284996 -0.659046 -0.424397 12 1 0 -1.473176 -1.253690 -0.824514 13 1 0 -3.093266 -1.256094 -0.025751 14 6 0 -2.282504 0.668317 -0.423636 15 1 0 -3.088527 1.267938 -0.024306 16 1 0 -1.468449 1.260364 -0.823063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.080179 1.804416 0.000000 4 C 1.335391 2.134617 2.127263 0.000000 5 H 2.112095 3.098009 2.479518 1.094521 0.000000 6 C 2.490750 2.799828 3.480753 1.468335 2.162776 7 H 3.405201 3.859438 4.289325 2.162777 2.369776 8 C 3.010599 2.810647 4.090198 2.490750 3.405199 9 H 2.810644 2.235494 3.848636 2.799828 3.859437 10 H 4.090201 3.848644 5.169385 3.480753 4.289320 11 C 3.413826 3.131404 3.841447 3.829602 4.519906 12 H 2.751652 2.801400 3.053483 3.114937 3.645299 13 H 4.004786 3.605435 4.232980 4.664438 5.349247 14 C 3.955973 3.573558 4.649495 4.076326 4.855788 15 H 4.861681 4.317004 5.564598 5.046393 5.882401 16 H 3.890902 3.669174 4.724272 3.660220 4.387787 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.134615 3.098006 1.081458 0.000000 10 H 2.127264 2.479518 1.080179 1.804412 0.000000 11 C 4.075715 4.853869 3.956558 3.576167 4.649439 12 H 3.659218 4.385250 3.891139 3.671489 4.723758 13 H 5.045860 5.880583 4.862567 4.319919 5.565038 14 C 3.829360 4.518635 3.414314 3.133523 3.841231 15 H 4.664499 5.348520 4.005556 3.607512 4.233304 16 H 3.114691 3.644090 2.751518 2.802590 3.052312 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327365 2.123635 2.125795 0.000000 15 H 2.125794 3.099726 2.524036 1.081057 0.000000 16 H 2.123633 2.514059 3.099725 1.082935 1.806302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260645 1.9640671 1.4819376 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9660617967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713762444337E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098239 -0.000000045 -0.000009649 2 1 0.000005136 -0.000000092 -0.000003369 3 1 0.000008495 -0.000000021 -0.000000644 4 6 0.000141716 -0.000000390 0.000025762 5 1 0.000015268 -0.000000041 0.000004947 6 6 0.000138930 -0.000000179 0.000023382 7 1 0.000014367 -0.000000022 0.000004182 8 6 0.000099718 -0.000000277 -0.000008553 9 1 0.000005941 0.000000081 -0.000002703 10 1 0.000008272 -0.000000006 -0.000000851 11 6 -0.000229743 -0.000000606 -0.000014107 12 1 -0.000004468 0.000000762 0.000033001 13 1 -0.000034290 0.000000896 -0.000035712 14 6 -0.000229045 0.000001454 -0.000013256 15 1 -0.000034182 -0.000000700 -0.000035577 16 1 -0.000004354 -0.000000816 0.000033147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229743 RMS 0.000060173 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 = 0.0004176804 Magnitude of analytic gradient = 0.0004168879 Magnitude of difference = 0.0000051543 Angle between gradients (degrees)= 0.6993 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.868086572 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 11.49483 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001468 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49483 2 -0.04144 -11.23366 3 -0.04140 -10.97253 4 -0.04135 -10.71146 5 -0.04129 -10.45044 6 -0.04123 -10.18940 7 -0.04116 -9.92831 8 -0.04109 -9.66713 9 -0.04102 -9.40589 10 -0.04094 -9.14464 11 -0.04086 -8.88340 12 -0.04078 -8.62222 13 -0.04069 -8.36108 14 -0.04060 -8.09995 15 -0.04049 -7.83880 16 -0.04037 -7.57761 17 -0.04024 -7.31638 18 -0.04008 -7.05511 19 -0.03989 -6.79383 20 -0.03967 -6.53253 21 -0.03941 -6.27122 22 -0.03910 -6.00990 23 -0.03874 -5.74858 24 -0.03832 -5.48725 25 -0.03783 -5.22593 26 -0.03725 -4.96461 27 -0.03657 -4.70329 28 -0.03579 -4.44197 29 -0.03487 -4.18065 30 -0.03382 -3.91932 31 -0.03261 -3.65799 32 -0.03123 -3.39666 33 -0.02966 -3.13532 34 -0.02789 -2.87398 35 -0.02590 -2.61264 36 -0.02369 -2.35131 37 -0.02125 -2.08998 38 -0.01859 -1.82866 39 -0.01571 -1.56735 40 -0.01265 -1.30606 41 -0.00947 -1.04480 42 -0.00629 -0.78357 43 -0.00333 -0.52237 44 -0.00099 -0.26118 45 0.00000 0.00000 46 -0.00131 0.26132 47 -0.00555 0.52261 48 -0.01247 0.78391 49 -0.02124 1.04520 50 -0.03112 1.30649 51 -0.04156 1.56778 52 -0.05219 1.82907 53 -0.06272 2.09038 54 -0.07288 2.35169 55 -0.08242 2.61300 56 -0.09108 2.87432 57 -0.09857 3.13562 58 -0.10460 3.39687 59 -0.10886 3.65784 60 -0.11120 3.91579 61 -0.11226 4.16615 62 -0.11300 4.42680 63 -0.11358 4.68810 64 -0.11401 4.94944 65 -0.11432 5.21080 66 -0.11452 5.47216 67 -0.11462 5.73354 -------------------------------------------------------------------------- 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 0.849728 -1.506911 0.628615 2 1 0 0.211128 -1.117837 1.409877 3 1 0 0.876325 -2.586367 0.599415 4 6 0 1.538248 -0.737416 -0.218197 5 1 0 2.167757 -1.189634 -0.990979 6 6 0 1.540867 0.730916 -0.218908 7 1 0 2.170788 1.180139 -0.993101 8 6 0 0.856476 1.503681 0.628272 9 1 0 0.217769 1.117646 1.410949 10 1 0 0.886919 2.583007 0.598016 11 6 0 -2.284996 -0.659046 -0.424397 12 1 0 -1.473176 -1.253690 -0.824514 13 1 0 -3.093266 -1.256094 -0.025751 14 6 0 -2.282504 0.668317 -0.423636 15 1 0 -3.088527 1.267938 -0.024306 16 1 0 -1.468449 1.260364 -0.823063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.080179 1.804416 0.000000 4 C 1.335391 2.134617 2.127263 0.000000 5 H 2.112095 3.098009 2.479518 1.094521 0.000000 6 C 2.490750 2.799828 3.480753 1.468335 2.162776 7 H 3.405201 3.859438 4.289325 2.162777 2.369776 8 C 3.010599 2.810647 4.090198 2.490750 3.405199 9 H 2.810644 2.235494 3.848636 2.799828 3.859437 10 H 4.090201 3.848644 5.169385 3.480753 4.289320 11 C 3.413826 3.131404 3.841447 3.829602 4.519906 12 H 2.751652 2.801400 3.053483 3.114937 3.645299 13 H 4.004786 3.605435 4.232980 4.664438 5.349247 14 C 3.955973 3.573558 4.649495 4.076326 4.855788 15 H 4.861681 4.317004 5.564598 5.046393 5.882401 16 H 3.890902 3.669174 4.724272 3.660220 4.387787 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.134615 3.098006 1.081458 0.000000 10 H 2.127264 2.479518 1.080179 1.804412 0.000000 11 C 4.075715 4.853869 3.956558 3.576167 4.649439 12 H 3.659218 4.385250 3.891139 3.671489 4.723758 13 H 5.045860 5.880583 4.862567 4.319919 5.565038 14 C 3.829360 4.518635 3.414314 3.133523 3.841231 15 H 4.664499 5.348520 4.005556 3.607512 4.233304 16 H 3.114691 3.644090 2.751518 2.802590 3.052312 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327365 2.123635 2.125795 0.000000 15 H 2.125794 3.099726 2.524036 1.081057 0.000000 16 H 2.123633 2.514059 3.099725 1.082935 1.806302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260645 1.9640671 1.4819376 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.36985 -0.03661 0.47502 0.36557 0.00411 2 1PX 0.06579 -0.02046 0.06625 -0.08818 0.02687 3 1PY 0.11105 -0.01425 0.01973 -0.09072 0.00636 4 1PZ -0.08307 0.01210 -0.08263 0.10782 -0.01288 5 2 H 1S 0.15105 -0.00529 0.16745 0.23257 -0.01437 6 3 H 1S 0.12372 -0.01015 0.21239 0.21837 -0.00270 7 4 C 1S 0.49951 -0.07295 0.32681 -0.29069 0.03017 8 1PX -0.06111 -0.00091 -0.06848 -0.15453 0.00611 9 1PY 0.05632 -0.01112 -0.22271 -0.22156 -0.01842 10 1PZ 0.07397 -0.00767 0.08349 0.18963 0.00147 11 5 H 1S 0.17748 -0.02867 0.14405 -0.20639 0.01941 12 6 C 1S 0.49952 -0.07298 -0.32679 -0.29069 -0.03018 13 1PX -0.06122 -0.00087 0.06749 -0.15354 -0.00617 14 1PY -0.05602 0.01109 -0.22303 0.22229 -0.01836 15 1PZ 0.07410 -0.00770 -0.08343 0.18957 -0.00143 16 7 H 1S 0.17748 -0.02868 -0.14404 -0.20639 -0.01941 17 8 C 1S 0.36986 -0.03668 -0.47502 0.36556 -0.00408 18 1PX 0.06525 -0.02038 -0.06606 -0.08773 -0.02681 19 1PY -0.11136 0.01435 0.02004 0.09114 0.00650 20 1PZ -0.08308 0.01210 0.08270 0.10785 0.01289 21 9 H 1S 0.15105 -0.00536 -0.16745 0.23257 0.01434 22 10 H 1S 0.12372 -0.01018 -0.21239 0.21837 0.00274 23 11 C 1S 0.07333 0.59535 0.01433 -0.02058 -0.44376 24 1PX 0.00921 -0.00125 0.00512 0.01368 0.00180 25 1PY 0.01893 0.18299 -0.01089 -0.01314 0.32416 26 1PZ 0.00007 0.00082 -0.00043 0.00120 -0.00078 27 12 H 1S 0.04037 0.22583 0.01957 0.00584 -0.30988 28 13 H 1S 0.02616 0.22913 0.00769 -0.01073 -0.31488 29 14 C 1S 0.07333 0.59535 -0.01441 -0.02060 0.44376 30 1PX 0.00914 -0.00193 -0.00515 0.01373 -0.00059 31 1PY -0.01897 -0.18298 -0.01085 0.01307 0.32416 32 1PZ 0.00005 0.00061 0.00043 0.00121 0.00115 33 15 H 1S 0.02616 0.22913 -0.00772 -0.01075 0.31488 34 16 H 1S 0.04037 0.22583 -0.01961 0.00583 0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S -0.23732 -0.05450 -0.01205 0.01604 0.01081 2 1PX 0.20634 -0.08779 -0.04060 -0.27993 -0.00133 3 1PY 0.13556 0.36345 -0.02508 -0.11614 -0.01279 4 1PZ -0.25463 0.10551 -0.00084 0.34513 0.05074 5 2 H 1S -0.26025 0.14080 0.00851 0.27945 0.02734 6 3 H 1S -0.19625 -0.26262 0.01165 0.08465 0.01301 7 4 C 1S 0.30568 0.01049 -0.00459 -0.01041 0.00016 8 1PX 0.08757 -0.19363 0.00646 0.19555 0.03827 9 1PY -0.16491 0.30683 0.00609 0.29670 0.02589 10 1PZ -0.10836 0.23619 -0.05700 -0.23908 0.00173 11 5 H 1S 0.26381 -0.26117 0.02703 0.11400 0.00778 12 6 C 1S -0.30567 0.01049 -0.00466 -0.01040 0.00030 13 1PX -0.08784 -0.19456 0.00641 0.19429 0.03773 14 1PY -0.16451 -0.30591 -0.00619 -0.29763 -0.02606 15 1PZ 0.10876 0.23663 -0.05705 -0.23896 0.00229 16 7 H 1S -0.26380 -0.26117 0.02703 0.11401 0.00736 17 8 C 1S 0.23732 -0.05450 -0.01202 0.01603 0.01090 18 1PX -0.20537 -0.08903 -0.04052 -0.27887 -0.00125 19 1PY 0.13653 -0.36304 0.02543 0.11745 0.01154 20 1PZ 0.25490 0.10591 -0.00078 0.34554 0.05080 21 9 H 1S 0.26026 0.14080 0.00847 0.27945 0.02774 22 10 H 1S 0.19624 -0.26262 0.01181 0.08463 0.01211 23 11 C 1S 0.02865 -0.00435 0.00075 -0.00654 0.00168 24 1PX -0.00694 0.03103 0.49870 -0.03015 -0.00555 25 1PY -0.02048 -0.00090 0.00495 -0.05555 0.61015 26 1PZ 0.00008 -0.00623 -0.24606 0.03323 0.00417 27 12 H 1S 0.01251 0.01484 0.30130 -0.00138 -0.24881 28 13 H 1S 0.02382 -0.01769 -0.30532 0.04287 -0.24458 29 14 C 1S -0.02860 -0.00431 0.00075 -0.00651 0.00168 30 1PX 0.00676 0.03101 0.49868 -0.02997 -0.00784 31 1PY -0.02054 0.00082 -0.00655 0.05565 -0.61013 32 1PZ -0.00011 -0.00623 -0.24606 0.03330 0.00347 33 15 H 1S -0.02377 -0.01765 -0.30532 0.04291 -0.24458 34 16 H 1S -0.01255 0.01484 0.30131 -0.00139 -0.24881 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04196 0.03546 -0.00239 0.00781 -0.00030 2 1PX -0.02171 0.24978 0.09556 0.01818 0.33176 3 1PY 0.49524 -0.11250 -0.32676 0.01144 0.02061 4 1PZ 0.02511 -0.30261 -0.07768 0.05970 0.27824 5 2 H 1S 0.15320 -0.28755 -0.20849 0.02917 0.01148 6 3 H 1S -0.33666 0.11972 0.27381 -0.00767 -0.01644 7 4 C 1S 0.04869 -0.08272 0.05115 0.00703 -0.00378 8 1PX -0.18340 -0.22309 -0.06970 0.04010 0.43325 9 1PY 0.01446 -0.00455 0.42067 -0.00151 -0.02564 10 1PZ 0.22431 0.27594 0.13525 0.00328 0.34231 11 5 H 1S -0.16873 -0.31504 -0.23522 0.02210 0.01359 12 6 C 1S -0.04869 0.08272 0.05114 -0.00733 -0.00342 13 1PX 0.18253 0.22069 -0.07124 -0.03901 0.43513 14 1PY 0.01351 -0.00557 -0.42028 0.00114 0.02443 15 1PZ -0.22513 -0.27788 0.13556 -0.00352 0.34013 16 7 H 1S 0.16873 0.31506 -0.23523 -0.02066 0.01533 17 8 C 1S -0.04193 -0.03545 -0.00246 -0.00780 -0.00068 18 1PX 0.02306 -0.25105 0.09638 -0.01835 0.33115 19 1PY 0.49517 -0.11134 0.32640 0.00946 -0.02135 20 1PZ -0.02580 0.30203 -0.07843 -0.05877 0.27904 21 9 H 1S -0.15313 0.28757 -0.20858 -0.02788 0.01247 22 10 H 1S 0.33670 -0.11975 0.27383 0.00601 -0.01655 23 11 C 1S -0.00139 0.00414 0.00352 -0.00231 0.01227 24 1PX 0.00406 -0.03651 -0.01129 -0.44928 0.01622 25 1PY 0.00205 -0.00278 -0.00466 0.00245 -0.03790 26 1PZ -0.00005 0.01401 -0.03602 0.22256 -0.05648 27 12 H 1S 0.00085 -0.02510 0.00542 -0.34852 0.02888 28 13 H 1S -0.00373 0.02948 0.00005 0.34665 -0.00156 29 14 C 1S 0.00135 -0.00416 0.00351 0.00230 0.01225 30 1PX -0.00428 0.03635 -0.00857 0.44939 0.01584 31 1PY 0.00042 -0.00305 0.00474 0.00104 0.03789 32 1PZ 0.00026 -0.01401 -0.03734 -0.22237 -0.05616 33 15 H 1S 0.00320 -0.02948 -0.00205 -0.34665 -0.00116 34 16 H 1S -0.00165 0.02500 0.00751 0.34852 0.02846 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00809 0.00072 -0.00044 0.00462 -0.00063 2 1PX 0.03140 -0.43651 0.43084 0.00816 0.32901 3 1PY -0.01788 -0.00098 0.00083 0.00198 0.00066 4 1PZ -0.00189 -0.35486 0.35134 0.01406 0.26838 5 2 H 1S -0.01804 0.00071 -0.00039 -0.00097 -0.00044 6 3 H 1S 0.01237 -0.00022 0.00093 -0.00064 0.00115 7 4 C 1S 0.00262 0.00006 0.00035 0.00017 0.00122 8 1PX 0.02535 -0.32856 -0.33882 -0.02298 -0.43789 9 1PY 0.01210 0.00013 -0.00042 0.00078 0.00068 10 1PZ 0.03133 -0.26743 -0.27547 -0.01896 -0.35607 11 5 H 1S -0.01034 -0.00042 0.00004 0.00104 -0.00092 12 6 C 1S 0.00264 -0.00008 0.00031 -0.00018 -0.00126 13 1PX 0.02543 0.32883 -0.33926 0.02303 0.43850 14 1PY -0.01217 -0.00084 0.00137 0.00072 -0.00060 15 1PZ 0.03122 0.26708 -0.27494 0.01893 0.35530 16 7 H 1S -0.01023 0.00017 -0.00018 -0.00105 0.00062 17 8 C 1S -0.00807 -0.00062 -0.00035 -0.00459 0.00079 18 1PX 0.03137 0.43714 0.43151 -0.00821 -0.32931 19 1PY 0.01771 -0.00235 -0.00214 0.00198 0.00147 20 1PZ -0.00179 0.35408 0.35053 -0.01405 -0.26799 21 9 H 1S -0.01793 -0.00073 -0.00038 0.00096 0.00046 22 10 H 1S 0.01233 0.00017 0.00090 0.00064 -0.00120 23 11 C 1S 0.00086 -0.01344 0.00671 0.00032 0.00603 24 1PX 0.31442 -0.04049 0.01150 -0.31229 0.02063 25 1PY -0.00249 0.00937 -0.00706 0.00052 -0.00408 26 1PZ 0.63040 0.02643 0.00111 -0.63348 0.02659 27 12 H 1S 0.00206 -0.02824 -0.00304 -0.00097 -0.00290 28 13 H 1S -0.00093 0.02568 0.00073 0.00059 -0.00279 29 14 C 1S 0.00086 0.01345 0.00672 -0.00032 -0.00602 30 1PX 0.31440 0.04053 0.01155 0.31228 -0.02064 31 1PY 0.00058 0.00926 0.00702 -0.00138 -0.00397 32 1PZ 0.63041 -0.02646 0.00114 0.63348 -0.02659 33 15 H 1S -0.00092 -0.02569 0.00072 -0.00059 0.00278 34 16 H 1S 0.00205 0.02825 -0.00305 0.00097 0.00290 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09656 0.00392 -0.13916 0.03084 2 1PX -0.00355 -0.20175 -0.01265 0.02832 0.07869 3 1PY 0.14219 -0.02372 -0.01076 -0.17561 0.03576 4 1PZ 0.00256 0.24711 -0.00079 -0.03503 -0.08491 5 2 H 1S -0.09147 -0.23750 -0.00122 0.23442 0.06951 6 3 H 1S 0.22331 0.08131 -0.00868 -0.06328 -0.00058 7 4 C 1S 0.27561 -0.02253 0.00697 0.37239 -0.05983 8 1PX -0.01403 -0.25571 -0.00397 0.12674 0.05845 9 1PY 0.58450 -0.01458 -0.00371 -0.02154 0.03640 10 1PZ 0.01901 0.31408 0.00416 -0.15439 -0.07309 11 5 H 1S 0.05690 0.40062 0.00010 -0.45725 -0.02030 12 6 C 1S -0.27561 -0.02255 0.00697 -0.37254 0.05989 13 1PX 0.01612 -0.25492 -0.00396 -0.12656 -0.05825 14 1PY 0.58443 0.01582 0.00374 -0.02103 0.03672 15 1PZ -0.01957 0.31470 0.00417 0.15446 0.07314 16 7 H 1S -0.05690 0.40064 0.00011 0.45729 0.02027 17 8 C 1S 0.01078 -0.09655 0.00393 0.13925 -0.03085 18 1PX 0.00405 -0.20140 -0.01263 -0.02882 -0.07843 19 1PY 0.14218 0.02467 0.01082 -0.17572 0.03622 20 1PZ -0.00271 0.24735 -0.00077 0.03522 0.08503 21 9 H 1S 0.09147 -0.23753 -0.00124 -0.23452 -0.06948 22 10 H 1S -0.22332 0.08131 -0.00869 0.06345 0.00050 23 11 C 1S -0.00070 0.00047 -0.01226 -0.00169 0.05295 24 1PX -0.00024 -0.00230 0.38675 -0.00010 0.00781 25 1PY 0.00064 0.00008 0.01098 -0.01908 0.57265 26 1PZ 0.00124 0.00321 -0.19047 -0.00289 -0.00408 27 12 H 1S 0.00133 0.00359 -0.38522 -0.01015 0.25449 28 13 H 1S 0.00048 -0.00294 0.40622 -0.00843 0.26433 29 14 C 1S 0.00070 0.00046 -0.01226 0.00167 -0.05295 30 1PX 0.00025 -0.00230 0.38671 0.00002 -0.00568 31 1PY 0.00064 -0.00008 -0.01219 -0.01910 0.57267 32 1PZ -0.00124 0.00320 -0.19048 0.00286 0.00474 33 15 H 1S -0.00048 -0.00294 0.40621 0.00844 -0.26436 34 16 H 1S -0.00133 0.00359 -0.38524 0.01016 -0.25448 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23046 0.23256 0.23402 1 1 C 1S 0.15716 -0.10600 0.43879 0.19619 0.10585 2 1PX 0.26313 -0.05923 -0.09111 0.04489 0.20392 3 1PY 0.14442 -0.44952 -0.05157 -0.37583 -0.14164 4 1PZ -0.32514 0.07450 0.11177 -0.05370 -0.24837 5 2 H 1S 0.22146 0.17002 -0.37975 0.04892 0.22317 6 3 H 1S -0.01051 -0.34636 -0.33364 -0.46256 -0.21637 7 4 C 1S -0.26232 0.25888 -0.05487 0.04520 -0.29539 8 1PX 0.20412 -0.09928 0.08375 -0.08035 -0.06517 9 1PY 0.14813 -0.15993 0.06654 0.23889 0.23830 10 1PZ -0.25198 0.12201 -0.10319 0.09807 0.07919 11 5 H 1S -0.01721 -0.10714 -0.03590 0.15049 0.33762 12 6 C 1S 0.26260 0.25840 -0.05484 -0.04489 -0.29541 13 1PX -0.20339 -0.09831 0.08327 0.08118 -0.06583 14 1PY 0.14927 0.16020 -0.06707 0.23874 -0.23772 15 1PZ 0.25215 0.12191 -0.10334 -0.09854 0.07948 16 7 H 1S 0.01705 -0.10688 -0.03588 -0.15088 0.33748 17 8 C 1S -0.15725 -0.10574 0.43896 -0.19608 0.10558 18 1PX -0.26209 -0.05725 -0.09069 -0.04644 0.20396 19 1PY 0.14611 0.44959 0.05218 -0.37569 0.14029 20 1PZ 0.32557 0.07381 0.11185 0.05445 -0.24876 21 9 H 1S -0.22132 0.17013 -0.37977 -0.04934 0.22314 22 10 H 1S 0.01017 -0.34638 -0.33391 0.46257 -0.21586 23 11 C 1S -0.01784 0.00387 0.02469 0.02377 -0.01406 24 1PX -0.00459 -0.00864 -0.00012 0.00603 -0.00090 25 1PY -0.15534 -0.00337 -0.01871 0.01380 0.01067 26 1PZ -0.00019 0.00315 0.00481 -0.00236 -0.00156 27 12 H 1S -0.06662 0.00499 -0.01673 -0.01311 0.01182 28 13 H 1S -0.07061 -0.01292 -0.02538 -0.00506 0.01349 29 14 C 1S 0.01783 0.00387 0.02478 -0.02375 -0.01406 30 1PX 0.00398 -0.00863 -0.00002 -0.00596 -0.00093 31 1PY -0.15536 0.00341 0.01865 0.01383 -0.01067 32 1PZ 0.00001 0.00316 0.00480 0.00237 -0.00156 33 15 H 1S 0.07060 -0.01293 -0.02540 0.00506 0.01349 34 16 H 1S 0.06665 0.00499 -0.01680 0.01309 0.01182 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00456 -0.04357 0.01779 -0.35972 2 1PX 0.00922 0.02048 -0.00345 0.10580 3 1PY -0.01790 -0.01871 -0.00320 -0.08884 4 1PZ 0.00031 -0.01045 0.02254 -0.13191 5 2 H 1S 0.01043 0.05037 -0.03138 0.41818 6 3 H 1S -0.01590 0.00670 -0.01735 0.14277 7 4 C 1S 0.00189 -0.00079 0.00815 -0.01972 8 1PX -0.00926 -0.02416 0.00824 -0.18563 9 1PY 0.00842 0.00414 -0.00602 0.00419 10 1PZ 0.01038 0.02943 -0.00731 0.22798 11 5 H 1S 0.01101 0.02669 -0.01565 0.21102 12 6 C 1S -0.00188 0.00072 0.00817 0.01969 13 1PX 0.00927 0.02406 0.00866 0.18535 14 1PY 0.00840 0.00398 0.00601 0.00329 15 1PZ -0.01039 -0.02938 -0.00783 -0.22817 16 7 H 1S -0.01101 -0.02655 -0.01611 -0.21097 17 8 C 1S 0.00449 0.04336 0.01854 0.35965 18 1PX -0.00929 -0.02049 -0.00368 -0.10588 19 1PY -0.01788 -0.01866 0.00298 -0.08832 20 1PZ -0.00030 0.01027 0.02276 0.13209 21 9 H 1S -0.01039 -0.05004 -0.03221 -0.41806 22 10 H 1S 0.01596 -0.00649 -0.01757 -0.14274 23 11 C 1S -0.53881 -0.08366 -0.37255 0.02285 24 1PX 0.07312 -0.43505 -0.01321 0.04801 25 1PY -0.20266 -0.02502 0.29735 0.00416 26 1PZ -0.03641 0.21313 0.00721 -0.02852 27 12 H 1S 0.21930 0.39781 0.38219 -0.05765 28 13 H 1S 0.33566 -0.30203 0.35288 0.02519 29 14 C 1S 0.53882 0.08709 -0.37178 -0.02251 30 1PX -0.07388 0.43507 -0.01037 -0.04800 31 1PY -0.20242 -0.02366 -0.29753 0.00459 32 1PZ 0.03618 -0.21321 0.00493 0.02850 33 15 H 1S -0.33566 0.29876 0.35561 -0.02553 34 16 H 1S -0.21931 -0.40131 0.37855 0.05729 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03317 1.04367 3 1PY -0.03611 -0.03296 1.10303 4 1PZ 0.04074 -0.02961 0.04178 1.05695 5 2 H 1S 0.55286 -0.47206 0.31815 0.57907 0.84515 6 3 H 1S 0.55677 0.03947 -0.80882 -0.04634 -0.00078 7 4 C 1S 0.32463 0.25961 0.30551 -0.31960 0.00440 8 1PX -0.26804 0.43108 -0.21927 0.65698 0.01003 9 1PY -0.27780 -0.21109 -0.10864 0.25956 0.01013 10 1PZ 0.32938 0.65667 0.27151 0.15866 -0.01285 11 5 H 1S -0.00895 -0.01573 -0.00383 0.02027 0.08889 12 6 C 1S -0.00330 0.00419 -0.02077 -0.00510 -0.02034 13 1PX 0.00688 0.00671 -0.00160 -0.00168 0.00054 14 1PY 0.01263 0.00799 0.03179 -0.01028 0.02746 15 1PZ -0.00859 -0.00154 0.00202 0.00713 -0.00048 16 7 H 1S 0.03978 0.02549 0.03285 -0.03142 0.00670 17 8 C 1S -0.01945 0.00496 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29 14 C 1S 0.00058 -0.00059 0.00084 -0.00033 0.00051 30 1PX 0.00074 -0.00061 0.00425 -0.00024 0.00399 31 1PY -0.00027 -0.00045 0.00253 -0.00025 0.00178 32 1PZ 0.00091 0.00009 0.00628 -0.00010 0.00579 33 15 H 1S -0.00045 -0.00006 0.00169 0.00027 0.00140 34 16 H 1S 0.00036 0.00087 -0.00175 0.00105 -0.00059 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S -0.02343 1.10525 13 1PX 0.00359 0.03915 1.00686 14 1PY 0.02479 0.01497 0.02129 0.98059 15 1PZ -0.00384 -0.04881 -0.03376 -0.02619 1.02184 16 7 H 1S -0.01268 0.56175 0.46439 0.33041 -0.57077 17 8 C 1S 0.03978 0.32463 -0.26654 0.27908 0.32952 18 1PX 0.02506 0.25801 0.43473 0.20933 0.65504 19 1PY -0.03297 -0.30674 0.21752 -0.11069 -0.27395 20 1PZ -0.03164 -0.31971 0.65540 -0.26201 0.15706 21 9 H 1S 0.00670 0.00440 0.00997 -0.01018 -0.01286 22 10 H 1S -0.01331 -0.01507 0.00769 0.00174 -0.00787 23 11 C 1S -0.00033 -0.00059 0.00085 0.00033 0.00051 24 1PX 0.00042 -0.00061 0.00425 0.00023 0.00397 25 1PY 0.00023 0.00046 -0.00255 -0.00025 -0.00180 26 1PZ 0.00034 0.00009 0.00629 0.00008 0.00577 27 12 H 1S 0.00186 0.00087 -0.00177 -0.00105 -0.00060 28 13 H 1S -0.00021 -0.00006 0.00169 -0.00027 0.00140 29 14 C 1S 0.00013 -0.00208 0.01072 -0.00052 0.00801 30 1PX -0.00012 -0.00218 0.01195 -0.00099 0.00928 31 1PY 0.00001 -0.00154 0.00910 -0.00029 0.00667 32 1PZ -0.00088 0.00126 -0.00548 0.00019 -0.00427 33 15 H 1S -0.00012 0.00064 -0.00234 0.00021 -0.00140 34 16 H 1S 0.00047 0.00291 -0.00700 0.00102 -0.00245 16 17 18 19 20 16 7 H 1S 0.86293 17 8 C 1S -0.00895 1.12079 18 1PX -0.01566 -0.03298 1.04378 19 1PY 0.00391 0.03627 0.03309 1.10271 20 1PZ 0.02031 0.04074 -0.02976 -0.04176 1.05717 21 9 H 1S 0.08889 0.55286 -0.47225 -0.31591 0.58015 22 10 H 1S -0.02247 0.55677 0.04231 0.80863 -0.04717 23 11 C 1S 0.00014 -0.00076 -0.00155 0.00084 -0.00234 24 1PX -0.00011 -0.00345 -0.00029 0.00128 -0.00529 25 1PY -0.00001 0.00055 0.00244 -0.00010 0.00212 26 1PZ -0.00088 -0.00534 0.00544 0.00228 -0.00444 27 12 H 1S 0.00047 0.00019 -0.00070 -0.00044 -0.00089 28 13 H 1S -0.00013 -0.00063 0.00031 -0.00050 0.00025 29 14 C 1S -0.00033 -0.00764 0.00578 0.00010 -0.00003 30 1PX 0.00042 -0.00578 -0.00334 -0.00148 -0.00463 31 1PY -0.00023 -0.00452 0.00171 0.00017 -0.00074 32 1PZ 0.00035 0.00270 -0.01060 -0.00022 -0.00607 33 15 H 1S -0.00021 0.00076 -0.00159 -0.00022 -0.00059 34 16 H 1S 0.00187 0.00615 -0.01979 -0.00012 -0.01628 21 22 23 24 25 21 9 H 1S 0.84516 22 10 H 1S -0.00078 0.85258 23 11 C 1S 0.00057 0.00058 1.11725 24 1PX 0.00063 0.00074 0.00202 1.11010 25 1PY 0.00127 0.00027 -0.06645 -0.00309 1.03319 26 1PZ 0.00025 0.00091 -0.00128 -0.05559 0.00172 27 12 H 1S 0.00144 0.00036 0.55330 0.62294 -0.42267 28 13 H 1S 0.00019 -0.00045 0.55438 -0.62365 -0.42425 29 14 C 1S -0.00004 -0.00095 0.32464 0.00002 0.51250 30 1PX 0.00418 -0.00027 -0.00190 0.29024 -0.00256 31 1PY -0.00109 -0.00050 -0.51249 -0.00122 -0.61030 32 1PZ 0.00915 0.00129 0.00000 0.35061 -0.00100 33 15 H 1S 0.00226 0.00012 -0.00363 0.01069 -0.01770 34 16 H 1S 0.00902 0.00642 -0.00362 -0.00953 -0.01479 26 27 28 29 30 26 1PZ 1.02805 27 12 H 1S -0.30815 0.85181 28 13 H 1S 0.30762 -0.00606 0.85995 29 14 C 1S 0.00058 -0.00362 -0.00363 1.11725 30 1PX 0.35060 -0.00947 0.01075 0.00227 1.11012 31 1PY -0.00197 0.01482 0.01767 0.06644 0.00287 32 1PZ 0.82649 0.00547 -0.00619 -0.00121 -0.05559 33 15 H 1S -0.00621 0.09098 -0.02597 0.55438 -0.62205 34 16 H 1S 0.00545 -0.02603 0.09098 0.55330 0.62453 31 32 33 34 31 1PY 1.03317 32 1PZ -0.00151 1.02805 33 15 H 1S 0.42623 0.30811 0.85995 34 16 H 1S 0.42068 -0.30766 -0.00606 0.85181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX 0.00000 1.04367 3 1PY 0.00000 0.00000 1.10303 4 1PZ 0.00000 0.00000 0.00000 1.05695 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84515 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 0.85258 7 4 C 1S 0.00000 1.10525 8 1PX 0.00000 0.00000 1.00683 9 1PY 0.00000 0.00000 0.00000 0.98079 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02168 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 0.86293 12 6 C 1S 0.00000 1.10525 13 1PX 0.00000 0.00000 1.00686 14 1PY 0.00000 0.00000 0.00000 0.98059 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02184 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 H 1S 0.86293 17 8 C 1S 0.00000 1.12079 18 1PX 0.00000 0.00000 1.04378 19 1PY 0.00000 0.00000 0.00000 1.10271 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05717 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 0.84516 22 10 H 1S 0.00000 0.85258 23 11 C 1S 0.00000 0.00000 1.11725 24 1PX 0.00000 0.00000 0.00000 1.11010 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03319 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 1.02805 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11012 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 1.03317 32 1PZ 0.00000 1.02805 33 15 H 1S 0.00000 0.00000 0.85995 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04367 3 1PY 1.10303 4 1PZ 1.05695 5 2 H 1S 0.84515 6 3 H 1S 0.85258 7 4 C 1S 1.10525 8 1PX 1.00683 9 1PY 0.98079 10 1PZ 1.02168 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 1.00686 14 1PY 0.98059 15 1PZ 1.02184 16 7 H 1S 0.86293 17 8 C 1S 1.12079 18 1PX 1.04378 19 1PY 1.10271 20 1PZ 1.05717 21 9 H 1S 0.84516 22 10 H 1S 0.85258 23 11 C 1S 1.11725 24 1PX 1.11010 25 1PY 1.03319 26 1PZ 1.02805 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.11012 31 1PY 1.03317 32 1PZ 1.02805 33 15 H 1S 0.85995 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324444 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845147 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845158 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851811 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.859952 0.000000 0.000000 0.000000 14 C 0.000000 4.288580 0.000000 0.000000 15 H 0.000000 0.000000 0.859952 0.000000 16 H 0.000000 0.000000 0.000000 0.851815 Mulliken charges: 1 1 C -0.324444 2 H 0.154853 3 H 0.147424 4 C -0.114554 5 H 0.137068 6 C -0.114537 7 H 0.137067 8 C -0.324452 9 H 0.154842 10 H 0.147424 11 C -0.288582 12 H 0.148189 13 H 0.140048 14 C -0.288580 15 H 0.140048 16 H 0.148185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022514 6 C 0.022530 8 C -0.022185 11 C -0.000346 14 C -0.000347 APT charges: 1 1 C -0.324444 2 H 0.154853 3 H 0.147424 4 C -0.114554 5 H 0.137068 6 C -0.114537 7 H 0.137067 8 C -0.324452 9 H 0.154842 10 H 0.147424 11 C -0.288582 12 H 0.148189 13 H 0.140048 14 C -0.288580 15 H 0.140048 16 H 0.148185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022514 6 C 0.022530 8 C -0.022185 11 C -0.000346 14 C -0.000347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329660617967D+02 E-N=-2.239802170226D+02 KE=-2.079567144980D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035321 -1.031977 2 O -0.981818 -0.986466 3 O -0.940471 -0.934246 4 O -0.809427 -0.811147 5 O -0.752260 -0.773716 6 O -0.676066 -0.681787 7 O -0.620687 -0.599655 8 O -0.584405 -0.577316 9 O -0.550378 -0.498392 10 O -0.526688 -0.485384 11 O -0.520762 -0.505438 12 O -0.455669 -0.459176 13 O -0.439382 -0.442312 14 O -0.438292 -0.466740 15 O -0.436704 -0.417867 16 O -0.387497 -0.375511 17 O -0.350913 -0.350705 18 V 0.011035 -0.262945 19 V 0.046790 -0.239683 20 V 0.073961 -0.220877 21 V 0.161492 -0.180548 22 V 0.190058 -0.207061 23 V 0.205627 -0.232556 24 V 0.213643 -0.242722 25 V 0.215346 -0.156362 26 V 0.215856 -0.145938 27 V 0.216130 -0.181608 28 V 0.230465 -0.239182 29 V 0.232564 -0.194290 30 V 0.234018 -0.193594 31 V 0.236314 -0.217051 32 V 0.243669 -0.191204 33 V 0.243686 -0.218529 34 V 0.245511 -0.208691 Total kinetic energy from orbitals=-2.079567144980D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 0.063 52.733 -15.582 0.042 24.006 This type of calculation cannot be archived. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 57 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 14:35:36 2017.