Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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; -------- Ex1TSIRC -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38265 -1.4095 0.50982 C -0.37655 1.41104 0.50956 C -1.25868 0.70808 -0.28517 C -1.26193 -0.70299 -0.28483 H -0.27148 -2.48021 0.4014 H -0.26065 2.48121 0.40057 H -1.84353 1.22652 -1.04448 H -1.84957 -1.21914 -1.04355 H -0.06534 -1.03977 1.47988 H -0.06186 1.04051 1.48018 C 1.45491 -0.69385 -0.25453 H 1.28948 -1.24509 -1.17233 H 1.98097 -1.25179 0.50992 C 1.45812 0.68793 -0.2536 H 1.98682 1.24222 0.51171 H 1.29583 1.24118 -1.17076 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 -0.382647 -1.409496 0.509819 2 6 0 -0.376549 1.411043 0.509556 3 6 0 -1.258679 0.708081 -0.285172 4 6 0 -1.261928 -0.702987 -0.284831 5 1 0 -0.271482 -2.480206 0.401395 6 1 0 -0.260646 2.481207 0.400568 7 1 0 -1.843533 1.226517 -1.044481 8 1 0 -1.849568 -1.219135 -1.043548 9 1 0 -0.065339 -1.039769 1.479878 10 1 0 -0.061860 1.040509 1.480179 11 6 0 1.454910 -0.693848 -0.254530 12 1 0 1.289475 -1.245085 -1.172328 13 1 0 1.980965 -1.251790 0.509922 14 6 0 1.458117 0.687932 -0.253598 15 1 0 1.986816 1.242218 0.511710 16 1 0 1.295828 1.241180 -1.170764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820546 0.000000 3 C 2.425608 1.379819 0.000000 4 C 1.379768 2.425710 1.411072 0.000000 5 H 1.081912 3.894170 3.407507 2.147183 0.000000 6 H 3.894148 1.081926 2.147157 3.407555 4.961425 7 H 3.390959 2.145023 1.089670 2.153676 4.278048 8 H 2.145004 3.391129 2.153705 1.089670 2.483650 9 H 1.085540 2.654215 2.755801 2.158575 1.811209 10 H 2.654624 1.085557 2.158552 2.755939 3.688245 11 C 2.114946 2.892859 3.054490 2.717022 2.569385 12 H 2.377528 3.558003 3.330915 2.755209 2.537462 13 H 2.368867 3.556480 3.868923 3.383663 2.567937 14 C 2.893168 2.114543 2.717054 3.055205 3.668464 15 H 3.556114 2.369388 3.384311 3.869449 4.355286 16 H 3.559174 2.376799 2.755717 3.332683 4.333227 6 7 8 9 10 6 H 0.000000 7 H 2.483535 0.000000 8 H 4.278163 2.445660 0.000000 9 H 3.687862 3.830198 3.095694 0.000000 10 H 1.811267 3.095620 3.830286 2.080281 0.000000 11 C 3.667869 3.897634 3.437739 2.332164 2.884060 12 H 4.331527 3.992606 3.141791 2.985276 3.753111 13 H 4.355691 4.815076 4.133681 2.274451 3.220119 14 C 2.568641 3.437508 3.898936 2.882847 2.332514 15 H 2.568761 4.134435 4.816111 3.218098 2.275015 16 H 2.535619 3.141934 3.995354 3.752520 2.985144 11 12 13 14 15 11 C 0.000000 12 H 1.083321 0.000000 13 H 1.082783 1.818837 0.000000 14 C 1.381784 2.146872 2.149152 0.000000 15 H 2.149046 3.083658 2.494016 1.082798 0.000000 16 H 2.146887 2.486274 3.083669 1.083335 1.818841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992351 3.8660762 2.4555583 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.723098035570 -2.663561425398 0.963418287342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.711574485612 2.666484831725 0.962921289369 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 C3 Shell 3 SP 6 bf 9 - 12 -2.378558599214 1.338079169900 -0.538896980767 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 C4 Shell 4 SP 6 bf 13 - 16 -2.384698319420 -1.328452904979 -0.538252584156 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 17 - 17 -0.513026630008 -4.686910093140 0.758526621110 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.492549557632 4.688801708999 0.756963817598 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 H7 Shell 7 S 6 bf 19 - 19 -3.483772486937 2.317781227329 -1.973783041003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.495176984149 -2.303831269016 -1.972019926521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.123472815797 -1.964878651464 2.796564130083 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 -0.116898458580 1.966277048803 2.797132937649 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 2.749381447997 -1.311182697850 -0.480991992603 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 2.436754605203 -2.352869662164 -2.215378857914 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 3.743481328832 -2.365540275885 0.963612929133 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 2.755441799705 1.300003078048 -0.479230767848 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 3.754538116435 2.347451817341 0.966991759459 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 2.448760035325 2.345490281615 -2.212423326242 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 144.0470779261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860264365 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34936 -0.08950 -0.47051 0.36874 0.04127 2 1PX -0.04125 0.11778 0.05599 0.05832 -0.16478 3 1PY 0.09856 -0.04007 0.01101 -0.08504 0.02340 4 1PZ -0.05783 0.03552 0.05753 0.12101 -0.05072 5 2 C 1S 0.34935 -0.08906 0.47066 0.36863 -0.04141 6 1PX -0.04165 0.11792 -0.05604 0.05866 0.16485 7 1PY -0.09837 0.03958 0.01123 0.08481 0.02274 8 1PZ -0.05782 0.03545 -0.05757 0.12101 0.05071 9 3 C 1S 0.42075 -0.30394 0.28795 -0.26962 -0.18317 10 1PX 0.08902 0.01606 0.08355 0.15033 0.01567 11 1PY -0.06871 0.06952 0.20446 0.20360 -0.12124 12 1PZ 0.05900 -0.01159 0.06467 0.17732 -0.00872 13 4 C 1S 0.42077 -0.30422 -0.28769 -0.26954 0.18331 14 1PX 0.08936 0.01565 -0.08268 0.14947 -0.01637 15 1PY 0.06833 -0.06941 0.20484 -0.20427 -0.12111 16 1PZ 0.05895 -0.01161 -0.06469 0.17739 0.00868 17 5 H 1S 0.12144 -0.01639 -0.22677 0.21655 -0.00735 18 6 H 1S 0.12145 -0.01617 0.22684 0.21648 0.00732 19 7 H 1S 0.13871 -0.12359 0.13524 -0.18306 -0.11907 20 8 H 1S 0.13871 -0.12372 -0.13513 -0.18301 0.11921 21 9 H 1S 0.16158 -0.00774 -0.17522 0.23631 -0.03410 22 10 H 1S 0.16154 -0.00764 0.17527 0.23628 0.03395 23 11 C 1S 0.27705 0.50609 -0.11960 -0.12820 -0.40895 24 1PX -0.04579 0.04516 0.03296 -0.05755 -0.03622 25 1PY 0.06295 0.14394 0.08504 -0.08301 0.27852 26 1PZ 0.01263 -0.00499 -0.01093 0.06219 0.00333 27 12 H 1S 0.11893 0.19657 -0.08215 -0.05954 -0.27190 28 13 H 1S 0.11323 0.21063 -0.07949 -0.01910 -0.28971 29 14 C 1S 0.27705 0.50621 0.11915 -0.12799 0.40901 30 1PX -0.04608 0.04447 -0.03269 -0.05722 0.03761 31 1PY -0.06276 -0.14406 0.08532 0.08334 0.27831 32 1PZ 0.01252 -0.00518 0.01094 0.06224 -0.00301 33 15 H 1S 0.11321 0.21072 0.07922 -0.01902 0.28969 34 16 H 1S 0.11893 0.19666 0.08203 -0.05936 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06017 -0.00935 -0.00419 0.02870 2 1PX 0.14978 0.01638 0.08305 0.24103 0.00986 3 1PY -0.11943 0.34623 -0.09897 -0.04855 -0.04970 4 1PZ 0.25299 0.15522 0.15864 0.30666 0.14784 5 2 C 1S -0.23984 -0.06007 -0.00913 -0.00428 0.02887 6 1PX -0.15007 0.01479 0.08327 0.24109 0.00975 7 1PY -0.11892 -0.34621 0.09860 0.04774 0.04838 8 1PZ -0.25298 0.15549 0.15892 0.30667 0.14805 9 3 C 1S 0.28062 -0.00140 0.02502 -0.01991 -0.01972 10 1PX -0.07006 0.12954 -0.20773 -0.18707 -0.13993 11 1PY 0.16669 -0.29751 -0.03755 -0.28573 0.05546 12 1PZ -0.11749 0.23170 -0.13228 -0.16014 -0.07054 13 4 C 1S -0.28054 -0.00133 0.02509 -0.01990 -0.01983 14 1PX 0.07087 0.13093 -0.20766 -0.18575 -0.14072 15 1PY 0.16656 0.29699 0.03839 0.28651 -0.05491 16 1PZ 0.11729 0.23147 -0.13245 -0.16016 -0.07108 17 5 H 1S 0.18743 -0.26315 0.05776 0.03525 0.03439 18 6 H 1S -0.18745 -0.26311 0.05776 0.03528 0.03344 19 7 H 1S 0.25961 -0.24393 0.13826 0.04722 0.10196 20 8 H 1S -0.25958 -0.24385 0.13845 0.04718 0.10245 21 9 H 1S 0.24391 0.14804 0.10450 0.23686 0.10510 22 10 H 1S -0.24390 0.14812 0.10473 0.23674 0.10557 23 11 C 1S -0.14388 -0.01041 -0.00302 -0.02078 0.02204 24 1PX -0.03153 -0.00537 0.20012 -0.11043 -0.11434 25 1PY 0.09382 0.09560 -0.04547 -0.19050 0.56166 26 1PZ 0.04994 0.13636 0.42609 -0.22207 -0.02966 27 12 H 1S -0.12490 -0.11914 -0.24206 0.19874 -0.16995 28 13 H 1S -0.07762 0.02115 0.28216 -0.07451 -0.25528 29 14 C 1S 0.14383 -0.01034 -0.00308 -0.02078 0.02206 30 1PX 0.03214 -0.00578 0.20024 -0.10951 -0.11701 31 1PY 0.09358 -0.09571 0.04392 0.19134 -0.56108 32 1PZ -0.04952 0.13636 0.42619 -0.22188 -0.03024 33 15 H 1S 0.07774 0.02131 0.28214 -0.07457 -0.25516 34 16 H 1S 0.12466 -0.11920 -0.24207 0.19877 -0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 1 1 C 1S 0.05079 0.00697 0.05270 0.00579 0.01049 2 1PX -0.08608 0.31253 -0.11434 -0.07497 -0.10623 3 1PY 0.48488 -0.04725 -0.01108 -0.32978 -0.05640 4 1PZ 0.11756 -0.22688 -0.29420 -0.03768 -0.23673 5 2 C 1S -0.05071 0.00704 -0.05268 0.00571 -0.01052 6 1PX 0.08868 0.31311 0.11344 -0.07317 0.10610 7 1PY 0.48455 0.04514 -0.01171 0.33008 -0.05756 8 1PZ -0.11759 -0.22596 0.29492 -0.03712 0.23689 9 3 C 1S -0.06372 -0.02303 0.06556 0.04699 0.02026 10 1PX -0.14282 0.28419 -0.25128 -0.04336 -0.14711 11 1PY 0.00436 -0.18521 0.02632 -0.38708 -0.00471 12 1PZ -0.20161 -0.27633 -0.20656 0.19810 -0.13794 13 4 C 1S 0.06362 -0.02319 -0.06559 0.04690 -0.02036 14 1PX 0.14284 0.28527 0.25098 -0.04093 0.14737 15 1PY 0.00374 0.18378 0.02449 0.38738 -0.00605 16 1PZ 0.20099 -0.27635 0.20671 0.19841 0.13734 17 5 H 1S -0.34727 0.08501 0.05359 0.26978 0.06227 18 6 H 1S 0.34741 0.08453 -0.05395 0.26970 -0.06294 19 7 H 1S 0.12709 -0.05414 0.27274 -0.22222 0.16224 20 8 H 1S -0.12680 -0.05453 -0.27240 -0.22283 -0.16179 21 9 H 1S 0.18680 -0.09151 -0.20018 -0.15883 -0.18439 22 10 H 1S -0.18659 -0.09090 0.20059 -0.15824 0.18479 23 11 C 1S 0.02232 -0.01010 0.00114 0.00364 0.00036 24 1PX -0.00005 -0.30325 -0.11897 0.16860 0.15848 25 1PY -0.00272 0.03481 -0.00144 0.10821 -0.00161 26 1PZ 0.04572 0.18929 -0.27016 -0.04882 0.37565 27 12 H 1S -0.02491 -0.09143 0.20004 -0.03156 -0.27934 28 13 H 1S 0.03464 -0.02523 -0.20550 -0.00860 0.28230 29 14 C 1S -0.02232 -0.01003 -0.00109 0.00356 -0.00035 30 1PX -0.00055 -0.30329 0.11940 0.16788 -0.15861 31 1PY -0.00429 -0.03362 -0.00226 -0.10897 -0.00036 32 1PZ -0.04531 0.18990 0.26979 -0.04950 -0.37565 33 15 H 1S -0.03529 -0.02476 0.20554 -0.00904 -0.28237 34 16 H 1S 0.02415 -0.09198 -0.19980 -0.03113 0.27931 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05811 0.04363 0.08127 -0.01809 0.04915 2 1PX 0.46870 0.02880 0.47997 0.03115 0.34799 3 1PY 0.15936 0.03598 0.14347 -0.00625 0.09724 4 1PZ -0.26426 0.04629 -0.28404 -0.02211 -0.18011 5 2 C 1S -0.05689 0.04533 0.08126 0.01835 -0.04931 6 1PX -0.46706 0.04171 0.47952 -0.02932 -0.34785 7 1PY 0.16046 -0.04059 -0.14571 -0.00662 0.09902 8 1PZ 0.26497 0.03875 -0.28359 0.02103 0.17996 9 3 C 1S -0.00056 -0.00640 0.00429 -0.01678 -0.05366 10 1PX -0.20170 0.34468 -0.22942 0.34316 0.30380 11 1PY 0.03549 -0.02320 0.04792 -0.01007 -0.00370 12 1PZ 0.24987 -0.30010 0.20949 -0.29203 -0.29853 13 4 C 1S 0.00036 -0.00636 0.00423 0.01677 0.05367 14 1PX 0.21148 0.33863 -0.22840 -0.34392 -0.30359 15 1PY 0.03501 0.02046 -0.04674 -0.00851 -0.00215 16 1PZ -0.25838 -0.29310 0.20868 0.29298 0.29866 17 5 H 1S -0.04141 -0.00819 -0.00711 -0.00183 0.02124 18 6 H 1S 0.04115 -0.00927 -0.00711 0.00188 -0.02125 19 7 H 1S -0.05362 0.00735 0.03353 0.01109 0.00106 20 8 H 1S 0.05375 0.00597 0.03350 -0.01088 -0.00101 21 9 H 1S 0.00799 0.09698 -0.01182 -0.07275 -0.01726 22 10 H 1S -0.00519 0.09713 -0.01215 0.07273 0.01730 23 11 C 1S -0.02666 -0.07469 -0.04545 0.06994 -0.05839 24 1PX -0.21111 0.48061 0.21514 -0.48701 0.34846 25 1PY 0.02461 0.09861 0.04181 -0.06913 0.05551 26 1PZ 0.10633 -0.18741 -0.09128 0.19692 -0.14648 27 12 H 1S -0.07594 -0.02239 -0.04263 -0.03129 0.00191 28 13 H 1S -0.05234 -0.00942 -0.04850 -0.04311 -0.00079 29 14 C 1S 0.02453 -0.07547 -0.04522 -0.07019 0.05849 30 1PX 0.22462 0.47404 0.21299 0.48743 -0.34843 31 1PY 0.02081 -0.10126 -0.04245 -0.07135 0.05702 32 1PZ -0.11159 -0.18423 -0.09037 -0.19717 0.14645 33 15 H 1S 0.05194 -0.01077 -0.04858 0.04294 0.00084 34 16 H 1S 0.07540 -0.02460 -0.04287 0.03122 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03960 -0.14402 -0.02904 -0.01908 0.14528 2 1PX -0.12944 0.22017 0.00096 0.00916 -0.10808 3 1PY 0.22623 -0.08968 0.00222 -0.04001 0.40416 4 1PZ -0.02700 0.31171 -0.00546 -0.01825 0.08007 5 2 C 1S -0.03959 -0.14407 0.02941 -0.01834 0.14567 6 1PX 0.13053 0.22048 -0.00115 0.00922 -0.11040 7 1PY 0.22569 0.08886 0.00163 0.04006 -0.40377 8 1PZ 0.02707 0.31195 0.00566 -0.01840 0.07976 9 3 C 1S -0.14335 0.07231 0.00606 0.02411 -0.24230 10 1PX 0.05852 0.29678 0.00649 0.00119 -0.07285 11 1PY 0.56911 0.06159 -0.03715 0.01686 -0.15057 12 1PZ 0.04724 0.29528 -0.00641 0.00448 -0.06983 13 4 C 1S 0.14338 0.07202 -0.00639 0.02417 -0.24168 14 1PX -0.05584 0.29664 -0.00677 0.00118 -0.07175 15 1PY 0.56932 -0.06300 -0.03687 -0.01766 0.15086 16 1PZ -0.04744 0.29507 0.00625 0.00469 -0.06952 17 5 H 1S 0.24690 0.04552 0.02675 -0.02793 0.29820 18 6 H 1S -0.24693 0.04561 -0.02641 -0.02859 0.29801 19 7 H 1S -0.11077 0.31070 0.01460 -0.02066 0.16615 20 8 H 1S 0.11084 0.31077 -0.01445 -0.02096 0.16610 21 9 H 1S -0.07528 -0.20579 0.01932 0.03880 -0.28628 22 10 H 1S 0.07517 -0.20589 -0.01989 0.03856 -0.28603 23 11 C 1S 0.01091 0.00312 0.20546 -0.02309 0.01634 24 1PX -0.00015 -0.01145 -0.06495 -0.17286 -0.00058 25 1PY 0.02358 -0.00172 0.62737 0.02794 -0.01606 26 1PZ 0.00049 -0.00455 0.03024 -0.39892 -0.04778 27 12 H 1S 0.00324 -0.00747 0.17007 -0.36401 -0.06345 28 13 H 1S 0.00905 0.00543 0.16146 0.41399 0.02801 29 14 C 1S -0.01087 0.00309 -0.20488 -0.02682 0.01620 30 1PX 0.00027 -0.01139 0.07122 -0.17147 -0.00044 31 1PY 0.02361 0.00202 0.62756 -0.01473 0.01643 32 1PZ -0.00048 -0.00453 -0.02180 -0.39964 -0.04776 33 15 H 1S -0.00907 0.00530 -0.16940 0.41083 0.02796 34 16 H 1S -0.00331 -0.00752 -0.16323 -0.36735 -0.06349 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21358 0.16665 0.39955 0.00834 -0.18673 2 1PX 0.23225 0.01978 0.04572 -0.01079 -0.05007 3 1PY -0.03949 0.11582 -0.14267 -0.01536 0.36998 4 1PZ 0.34121 0.15101 0.14482 0.01118 0.00761 5 2 C 1S 0.21330 -0.16692 0.39966 -0.00815 0.18644 6 1PX -0.23192 -0.01925 0.04618 0.01077 0.05161 7 1PY -0.03796 0.11574 0.14288 -0.01525 0.36957 8 1PZ -0.34133 -0.15146 0.14474 -0.01111 -0.00791 9 3 C 1S -0.35213 0.34004 -0.00596 -0.07384 0.15143 10 1PX -0.24855 -0.13177 -0.05838 0.04263 0.07798 11 1PY -0.03050 -0.05517 -0.03317 -0.00492 -0.28464 12 1PZ -0.17379 -0.15567 -0.08060 0.07050 0.10171 13 4 C 1S 0.35254 -0.34026 -0.00644 0.07381 -0.15150 14 1PX 0.24871 0.13163 -0.05817 -0.04264 -0.07931 15 1PY -0.03181 -0.05555 0.03309 -0.00471 -0.28432 16 1PZ 0.17399 0.15576 -0.08036 -0.07046 -0.10150 17 5 H 1S 0.14833 0.00152 -0.38436 -0.00018 0.43443 18 6 H 1S -0.14881 -0.00130 -0.38467 -0.00009 -0.43406 19 7 H 1S 0.04827 -0.39960 -0.05201 0.11445 0.11026 20 8 H 1S -0.04837 0.39989 -0.05160 -0.11437 -0.11019 21 9 H 1S -0.20115 -0.31395 -0.32115 0.00308 0.02478 22 10 H 1S 0.20148 0.31439 -0.32105 -0.00319 -0.02454 23 11 C 1S -0.00714 0.08916 0.09912 0.47079 -0.02690 24 1PX -0.01915 0.03856 0.02231 0.13191 0.00486 25 1PY -0.00757 0.02373 -0.06806 0.03061 -0.04031 26 1PZ 0.00292 0.01457 -0.01947 0.06229 0.02907 27 12 H 1S 0.00457 -0.03605 -0.10341 -0.25313 0.01890 28 13 H 1S 0.00298 -0.07178 -0.07829 -0.40770 -0.02315 29 14 C 1S 0.00710 -0.08914 0.09939 -0.47070 0.02691 30 1PX 0.01923 -0.03847 0.02264 -0.13188 -0.00500 31 1PY -0.00770 0.02394 0.06783 0.03140 -0.04023 32 1PZ -0.00257 -0.01451 -0.01968 -0.06237 -0.02905 33 15 H 1S -0.00326 0.07176 -0.07820 0.40772 0.02305 34 16 H 1S -0.00420 0.03604 -0.10374 0.25295 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09241 0.00235 0.10153 -0.31180 2 1PX -0.12709 -0.00415 0.04635 -0.02393 3 1PY -0.14306 0.02438 0.01107 -0.08967 4 1PZ -0.22861 0.01092 0.05684 -0.17364 5 2 C 1S 0.09247 -0.00010 0.10191 0.31152 6 1PX -0.12627 0.00512 0.04624 0.02326 7 1PY 0.14343 0.02429 -0.01168 -0.08961 8 1PZ -0.22867 -0.00992 0.05730 0.17358 9 3 C 1S -0.29828 0.01272 0.01771 0.06277 10 1PX 0.06753 0.00989 -0.03874 -0.19777 11 1PY -0.24352 -0.02362 0.01539 0.05245 12 1PZ 0.12835 0.01374 -0.02902 -0.26123 13 4 C 1S -0.29808 -0.01253 0.01771 -0.06277 14 1PX 0.06864 -0.01076 -0.03839 0.19819 15 1PY 0.24336 -0.02372 -0.01476 0.05169 16 1PZ 0.12805 -0.01428 -0.02840 0.26120 17 5 H 1S -0.19922 0.02352 -0.06168 0.10426 18 6 H 1S -0.19919 -0.02508 -0.06145 -0.10413 19 7 H 1S 0.39649 0.01053 -0.05184 -0.28369 20 8 H 1S 0.39624 -0.01136 -0.05118 0.28376 21 9 H 1S 0.17204 -0.01726 -0.12819 0.38459 22 10 H 1S 0.17186 0.01472 -0.12887 -0.38425 23 11 C 1S -0.04537 0.10413 -0.36009 0.06499 24 1PX -0.00369 -0.16459 -0.04991 -0.01039 25 1PY 0.03339 0.00861 0.27301 -0.01635 26 1PZ 0.00761 -0.45071 0.05200 0.00103 27 12 H 1S 0.04599 -0.42276 0.37826 -0.05696 28 13 H 1S 0.04102 0.27431 0.32871 -0.05614 29 14 C 1S -0.04517 -0.11100 -0.35822 -0.06461 30 1PX -0.00391 0.16346 -0.05448 0.01037 31 1PY -0.03332 0.00199 -0.27277 -0.01609 32 1PZ 0.00735 0.45156 0.04297 -0.00112 33 15 H 1S 0.04101 -0.26787 0.33400 0.05577 34 16 H 1S 0.04566 0.42981 0.37014 0.05656 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03111 0.98527 3 1PY -0.03056 0.00319 1.08815 4 1PZ 0.03544 0.02449 0.04788 1.07116 5 2 C 1S -0.03375 -0.04143 -0.02935 0.01853 1.12398 6 1PX -0.04131 -0.22926 -0.07161 0.12807 0.03124 7 1PY 0.02955 0.07278 0.02693 -0.04493 0.03043 8 1PZ 0.01848 0.12794 0.04423 -0.11518 0.03543 9 3 C 1S -0.00277 0.00237 -0.01312 -0.00890 0.29851 10 1PX 0.00711 0.00220 0.01881 0.01476 0.36464 11 1PY 0.00746 -0.02561 0.01554 -0.00073 0.23807 12 1PZ -0.01580 0.02080 -0.00120 -0.01491 0.25170 13 4 C 1S 0.29854 -0.33353 0.25679 -0.27028 -0.00276 14 1PX 0.36359 0.19750 0.34335 -0.51647 0.00707 15 1PY -0.23963 0.30589 -0.06794 0.18186 -0.00750 16 1PZ 0.25175 -0.62754 0.12912 0.07737 -0.01581 17 5 H 1S 0.55289 0.07089 -0.80692 -0.10534 0.01342 18 6 H 1S 0.01343 0.01324 0.00993 -0.00218 0.55287 19 7 H 1S 0.03982 -0.05909 0.02680 -0.01997 -0.01270 20 8 H 1S -0.01270 0.01420 -0.00704 0.02010 0.03983 21 9 H 1S 0.55216 0.24803 0.30626 0.70739 0.00453 22 10 H 1S 0.00452 0.00089 0.01640 0.00241 0.55216 23 11 C 1S 0.01367 0.10894 0.04793 -0.06673 -0.00426 24 1PX -0.13447 -0.40004 -0.14807 0.22231 0.03246 25 1PY -0.01911 -0.08489 -0.01679 0.04948 0.00085 26 1PZ 0.04800 0.17389 0.05756 -0.09444 -0.01398 27 12 H 1S 0.00668 0.01389 0.00269 -0.01079 0.00880 28 13 H 1S -0.00043 0.02495 0.00033 -0.01257 0.00897 29 14 C 1S -0.00428 0.00868 -0.00411 -0.01258 0.01373 30 1PX 0.03245 0.00876 0.00742 0.01815 -0.13451 31 1PY -0.00098 0.02249 0.01010 -0.01460 0.01971 32 1PZ -0.01400 -0.00309 -0.00283 -0.00978 0.04802 33 15 H 1S 0.00895 0.03437 0.01407 -0.02080 -0.00045 34 16 H 1S 0.00883 0.03347 0.01335 -0.01846 0.00668 6 7 8 9 10 6 1PX 0.98511 7 1PY -0.00269 1.08811 8 1PZ 0.02427 -0.04798 1.07118 9 3 C 1S -0.33456 -0.25543 -0.27032 1.10057 10 1PX 0.19507 -0.34481 -0.51698 -0.05271 1.00948 11 1PY -0.30734 -0.06516 -0.17959 0.02911 -0.02698 12 1PZ -0.62784 -0.12636 0.07684 -0.03461 0.00516 13 4 C 1S 0.00245 0.01310 -0.00891 0.28491 -0.01769 14 1PX 0.00224 -0.01871 0.01478 -0.01545 0.36968 15 1PY 0.02569 0.01552 0.00066 0.48763 -0.01597 16 1PZ 0.02075 0.00109 -0.01487 0.03078 -0.24250 17 5 H 1S 0.01320 -0.00998 -0.00218 0.04892 -0.00324 18 6 H 1S 0.07449 0.80656 -0.10574 -0.01343 -0.01606 19 7 H 1S 0.01421 0.00699 0.02010 0.56720 -0.42458 20 8 H 1S -0.05913 -0.02657 -0.02005 -0.01954 0.00769 21 9 H 1S 0.00082 -0.01641 0.00244 -0.01653 0.03884 22 10 H 1S 0.24605 -0.30693 0.70779 0.00167 -0.02994 23 11 C 1S 0.00870 0.00406 -0.01253 -0.00624 -0.03929 24 1PX 0.00859 -0.00736 0.01823 0.01327 0.21624 25 1PY -0.02250 0.01024 0.01451 0.00009 0.02883 26 1PZ -0.00301 0.00282 -0.00981 -0.00547 -0.08631 27 12 H 1S 0.03332 -0.01346 -0.01838 0.00161 0.00248 28 13 H 1S 0.03439 -0.01426 -0.02080 0.00204 0.00862 29 14 C 1S 0.10892 -0.04850 -0.06668 -0.00181 -0.02103 30 1PX -0.39930 0.14990 0.22177 0.00222 -0.00769 31 1PY 0.08659 -0.01783 -0.05034 -0.00069 -0.02387 32 1PZ 0.17361 -0.05829 -0.09419 0.00571 -0.00269 33 15 H 1S 0.02487 -0.00045 -0.01252 0.00802 -0.03156 34 16 H 1S 0.01395 -0.00275 -0.01084 0.00072 -0.02828 11 12 13 14 15 11 1PY 0.99321 12 1PZ -0.02304 1.05073 13 4 C 1S -0.48752 0.03100 1.10056 14 1PX 0.01117 -0.24228 -0.05286 1.00965 15 1PY -0.64802 0.01731 -0.02888 0.02690 0.99297 16 1PZ -0.01572 0.31149 -0.03459 0.00532 0.02304 17 5 H 1S -0.06703 0.00974 -0.01343 -0.01603 0.00256 18 6 H 1S -0.00248 -0.00265 0.04891 -0.00291 0.06705 19 7 H 1S 0.38090 -0.56426 -0.01954 0.00762 -0.01996 20 8 H 1S 0.01993 -0.01000 0.56720 -0.42659 -0.37924 21 9 H 1S 0.01699 -0.03438 0.00167 -0.02989 0.00614 22 10 H 1S -0.00600 0.00068 -0.01652 0.03876 -0.01718 23 11 C 1S 0.00588 0.02945 -0.00181 -0.02101 -0.00423 24 1PX -0.02375 -0.17262 0.00221 -0.00766 0.00051 25 1PY -0.00581 -0.02425 0.00067 0.02389 0.00593 26 1PZ 0.01131 0.06743 0.00572 -0.00273 -0.00784 27 12 H 1S 0.00098 -0.00104 0.00072 -0.02818 -0.00421 28 13 H 1S -0.00214 -0.00717 0.00800 -0.03164 -0.00786 29 14 C 1S 0.00434 0.02368 -0.00624 -0.03931 -0.00569 30 1PX -0.00045 0.01324 0.01330 0.21601 0.02263 31 1PY 0.00604 0.02093 -0.00015 -0.02975 -0.00574 32 1PZ 0.00784 0.00322 -0.00548 -0.08622 -0.01086 33 15 H 1S 0.00803 0.03350 0.00203 0.00865 0.00210 34 16 H 1S 0.00437 0.02083 0.00161 0.00246 -0.00099 16 17 18 19 20 16 1PZ 1.05064 17 5 H 1S -0.00266 0.86533 18 6 H 1S 0.00968 0.00219 0.86534 19 7 H 1S -0.01002 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56387 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S 0.00066 -0.00634 0.00060 0.00759 0.07759 22 10 H 1S -0.03439 0.00059 -0.00635 0.07758 0.00758 23 11 C 1S 0.02369 -0.00498 0.00903 0.00346 0.00419 24 1PX 0.01317 0.00257 0.00549 -0.00328 -0.02526 25 1PY -0.02100 -0.00105 0.01366 -0.00006 -0.00136 26 1PZ 0.00325 -0.00027 -0.00214 0.00160 0.00859 27 12 H 1S 0.02075 0.00618 -0.00232 0.00308 0.00670 28 13 H 1S 0.03354 0.00682 -0.00197 0.00247 0.00015 29 14 C 1S 0.02948 0.00903 -0.00498 0.00421 0.00346 30 1PX -0.17249 0.00537 0.00256 -0.02531 -0.00329 31 1PY 0.02498 -0.01367 0.00105 0.00147 0.00007 32 1PZ 0.06739 -0.00214 -0.00023 0.00860 0.00160 33 15 H 1S -0.00719 -0.00197 0.00680 0.00014 0.00246 34 16 H 1S -0.00102 -0.00233 0.00620 0.00669 0.00308 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.04885 0.85080 23 11 C 1S 0.00533 -0.00850 1.11903 24 1PX -0.02231 0.05388 0.01101 1.02280 25 1PY 0.00140 0.00723 -0.05840 -0.00968 1.02279 26 1PZ 0.01242 -0.01927 -0.00613 0.03907 0.00802 27 12 H 1S 0.00104 0.00253 0.55446 -0.14555 -0.39571 28 13 H 1S 0.00613 0.00584 0.55476 0.38285 -0.39994 29 14 C 1S -0.00850 0.00532 0.30556 -0.07282 0.49446 30 1PX 0.05380 -0.02226 -0.07504 0.66176 0.04883 31 1PY -0.00745 -0.00129 -0.49419 -0.05468 -0.64641 32 1PZ -0.01922 0.01237 0.02990 -0.22478 -0.02012 33 15 H 1S 0.00586 0.00611 -0.00970 0.01898 -0.01504 34 16 H 1S 0.00253 0.00103 -0.00745 0.01683 -0.01206 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69533 0.85614 28 13 H 1S 0.59487 -0.01060 0.86254 29 14 C 1S 0.03063 -0.00744 -0.00972 1.11901 30 1PX -0.22476 0.01683 0.01902 0.01125 1.02290 31 1PY 0.02004 0.01199 0.01499 0.05836 0.00964 32 1PZ 0.19353 0.00268 -0.01894 -0.00603 0.03895 33 15 H 1S -0.01898 0.07693 -0.02605 0.55473 0.38468 34 16 H 1S 0.00262 -0.02616 0.07690 0.55445 -0.14331 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00830 1.11575 33 15 H 1S 0.39728 0.59552 0.86255 34 16 H 1S 0.39731 -0.69486 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98527 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PX 0.98511 7 1PY 0.00000 1.08811 8 1PZ 0.00000 0.00000 1.07118 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00948 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PY 0.99321 12 1PZ 0.00000 1.05073 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00965 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99297 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PZ 1.05064 17 5 H 1S 0.00000 0.86533 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.85080 23 11 C 1S 0.00000 0.00000 1.11903 24 1PX 0.00000 0.00000 0.00000 1.02280 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 0.85614 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 1.02290 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 1.02272 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98527 3 1PY 1.08815 4 1PZ 1.07116 5 2 C 1S 1.12398 6 1PX 0.98511 7 1PY 1.08811 8 1PZ 1.07118 9 3 C 1S 1.10057 10 1PX 1.00948 11 1PY 0.99321 12 1PZ 1.05073 13 4 C 1S 1.10056 14 1PX 1.00965 15 1PY 0.99297 16 1PZ 1.05064 17 5 H 1S 0.86533 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85078 22 10 H 1S 0.85080 23 11 C 1S 1.11903 24 1PX 1.02280 25 1PY 1.02279 26 1PZ 1.11569 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02272 32 1PZ 1.11575 33 15 H 1S 0.86255 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862501 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 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.862539 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856125 Mulliken charges: 1 1 C -0.268544 2 C -0.268388 3 C -0.153981 4 C -0.153811 5 H 0.134672 6 H 0.134658 7 H 0.137509 8 H 0.137499 9 H 0.149224 10 H 0.149200 11 C -0.280308 12 H 0.143863 13 H 0.137461 14 C -0.280378 15 H 0.137448 16 H 0.143875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 2 C 0.015470 3 C -0.016471 4 C -0.016312 11 C 0.001016 14 C 0.000946 APT charges: 1 1 C -0.268544 2 C -0.268388 3 C -0.153981 4 C -0.153811 5 H 0.134672 6 H 0.134658 7 H 0.137509 8 H 0.137499 9 H 0.149224 10 H 0.149200 11 C -0.280308 12 H 0.143863 13 H 0.137461 14 C -0.280378 15 H 0.137448 16 H 0.143875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 2 C 0.015470 3 C -0.016471 4 C -0.016312 11 C 0.001016 14 C 0.000946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0010 Z= 0.1477 Tot= 0.5517 N-N= 1.440470779261D+02 E-N=-2.461440242820D+02 KE=-2.102704811268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075213 2 O -0.952667 -0.971427 3 O -0.926212 -0.941256 4 O -0.805972 -0.818329 5 O -0.751852 -0.777570 6 O -0.656491 -0.680198 7 O -0.619268 -0.613093 8 O -0.588274 -0.586500 9 O -0.530484 -0.499582 10 O -0.512340 -0.489800 11 O -0.501747 -0.505150 12 O -0.462261 -0.453794 13 O -0.461057 -0.480604 14 O -0.440247 -0.447731 15 O -0.429253 -0.457695 16 O -0.327549 -0.360852 17 O -0.325339 -0.354731 18 V 0.017310 -0.260071 19 V 0.030665 -0.254558 20 V 0.098256 -0.218323 21 V 0.184947 -0.168037 22 V 0.193649 -0.188130 23 V 0.209687 -0.151715 24 V 0.210101 -0.237050 25 V 0.216287 -0.211613 26 V 0.218220 -0.178909 27 V 0.224916 -0.243690 28 V 0.229007 -0.244547 29 V 0.234946 -0.245870 30 V 0.238250 -0.189007 31 V 0.239724 -0.207088 32 V 0.244456 -0.201744 33 V 0.244612 -0.228602 34 V 0.249276 -0.209648 Total kinetic energy from orbitals=-2.102704811268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.019 60.152 7.647 -0.016 24.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033679 0.000018524 -0.000008986 2 6 -0.000055615 -0.000024675 -0.000022185 3 6 0.000040458 0.000080173 0.000029730 4 6 0.000037056 -0.000059645 0.000018168 5 1 0.000002168 0.000003823 -0.000010650 6 1 0.000001740 -0.000002882 -0.000000690 7 1 -0.000007200 0.000003701 0.000007224 8 1 -0.000001242 -0.000002431 0.000001483 9 1 -0.000031549 -0.000005977 0.000025430 10 1 -0.000009319 0.000001301 0.000005874 11 6 0.000004632 0.000051373 -0.000008709 12 1 0.000011251 -0.000004747 0.000000336 13 1 0.000022352 0.000005532 -0.000010494 14 6 0.000004538 -0.000066570 -0.000019264 15 1 0.000000462 0.000003067 -0.000005513 16 1 0.000013946 -0.000000566 -0.000001754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080173 RMS 0.000025258 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 -0.373313 -1.414374 0.518616 2 6 0 -0.367208 1.415890 0.518348 3 6 0 -1.230416 0.713867 -0.278658 4 6 0 -1.233693 -0.708886 -0.278314 5 1 0 -0.250085 -2.483442 0.409122 6 1 0 -0.239213 2.484352 0.408280 7 1 0 -1.811676 1.223797 -1.046900 8 1 0 -1.817728 -1.216552 -1.045948 9 1 0 -0.025389 -1.035965 1.475124 10 1 0 -0.021926 1.036530 1.475450 11 6 0 1.497712 -0.686633 -0.256754 12 1 0 1.306072 -1.247767 -1.163815 13 1 0 1.997319 -1.254493 0.518545 14 6 0 1.500901 0.680545 -0.255821 15 1 0 2.003222 1.244852 0.520331 16 1 0 1.312404 1.243817 -1.162231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830271 0.000000 3 C 2.428926 1.368643 0.000000 4 C 1.368599 2.429021 1.422756 0.000000 5 H 1.081703 3.902620 3.414216 2.142219 0.000000 6 H 3.902592 1.081715 2.142192 3.414260 4.967806 7 H 3.388167 2.138549 1.089994 2.158715 4.278105 8 H 2.138535 3.388331 2.158747 1.089993 2.485909 9 H 1.085887 2.654027 2.754951 2.154420 1.811639 10 H 2.654417 1.085900 2.154404 2.755094 3.685012 11 C 2.152102 2.915359 3.066686 2.731581 2.593589 12 H 2.382995 3.567157 3.326451 2.743156 2.534293 13 H 2.376018 3.566782 3.863709 3.372256 2.563808 14 C 2.915667 2.151720 2.731615 3.067413 3.676807 15 H 3.566427 2.376593 3.372943 3.864265 4.357744 16 H 3.568314 2.382236 2.743625 3.328207 4.336240 6 7 8 9 10 6 H 0.000000 7 H 2.485797 0.000000 8 H 4.278222 2.440357 0.000000 9 H 3.684632 3.828571 3.098532 0.000000 10 H 1.811700 3.098472 3.828673 2.072498 0.000000 11 C 3.676185 3.902067 3.449027 2.332653 2.877347 12 H 4.334525 3.980282 3.126178 2.963384 3.734610 13 H 4.358119 4.806348 4.123550 2.248142 3.200282 14 C 2.592826 3.448781 3.903406 2.876132 2.333029 15 H 2.564651 4.124331 4.807432 3.198283 2.248749 16 H 2.532380 3.126271 3.983047 3.733997 2.963235 11 12 13 14 15 11 C 0.000000 12 H 1.083677 0.000000 13 H 1.083126 1.818847 0.000000 14 C 1.367182 2.140280 2.142533 0.000000 15 H 2.142437 3.087963 2.499352 1.083135 0.000000 16 H 2.140296 2.491593 3.087988 1.083691 1.818858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834487 3.8274175 2.4373151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258593231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.049992 -0.000099 0.007907 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875806969 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=5.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.96D-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=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010113716 -0.003764571 0.003813542 2 6 -0.010128883 0.003802900 0.003797701 3 6 0.000191738 0.002639095 0.000649498 4 6 0.000175056 -0.002620400 0.000640160 5 1 -0.000421500 -0.000207912 0.000270128 6 1 -0.000419922 0.000210190 0.000279214 7 1 0.000226290 -0.000160339 -0.000285847 8 1 0.000231195 0.000160080 -0.000290584 9 1 0.000465261 0.000055804 -0.000595835 10 1 0.000487334 -0.000063434 -0.000614252 11 6 0.010445840 0.002435194 -0.004168309 12 1 -0.000349807 -0.000025284 0.000289948 13 1 -0.000432901 -0.000014237 0.000047943 14 6 0.010445056 -0.002493905 -0.004175886 15 1 -0.000452435 0.000024794 0.000053149 16 1 -0.000348606 0.000022022 0.000289428 ------------------------------------------------------------------- Cartesian Forces: Max 0.010445840 RMS 0.003370546 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 = 0.000023897 at pt 19 Maximum DWI gradient std dev = 0.034031857 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # 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 -0.390486 -1.420397 0.524369 2 6 0 -0.384389 1.421995 0.524081 3 6 0 -1.229832 0.718550 -0.277267 4 6 0 -1.233102 -0.713541 -0.276939 5 1 0 -0.259367 -2.488138 0.414650 6 1 0 -0.248539 2.489112 0.413975 7 1 0 -1.807994 1.221243 -1.052814 8 1 0 -1.813885 -1.213979 -1.051988 9 1 0 -0.015664 -1.034169 1.467128 10 1 0 -0.011837 1.034532 1.467249 11 6 0 1.515036 -0.681631 -0.263629 12 1 0 1.299527 -1.249879 -1.160631 13 1 0 1.991009 -1.256474 0.521038 14 6 0 1.518205 0.675437 -0.262728 15 1 0 1.996666 1.246960 0.522866 16 1 0 1.305847 1.245874 -1.159101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842399 0.000000 3 C 2.433560 1.360796 0.000000 4 C 1.360787 2.433611 1.432095 0.000000 5 H 1.081342 3.913662 3.421023 2.139077 0.000000 6 H 3.913643 1.081350 2.139075 3.421069 4.977262 7 H 3.387491 2.133905 1.090159 2.162377 4.279160 8 H 2.133910 3.387597 2.162401 1.090159 2.488179 9 H 1.085568 2.656697 2.754839 2.150983 1.811388 10 H 2.656891 1.085582 2.150974 2.754893 3.684893 11 C 2.190373 2.941691 3.081394 2.748356 2.621457 12 H 2.392581 3.579488 3.324560 2.735467 2.538690 13 H 2.387133 3.580046 3.861583 3.365478 2.567588 14 C 2.941963 2.190042 2.748413 3.082070 3.691452 15 H 3.579566 2.387481 3.365964 3.861950 4.364901 16 H 3.580589 2.391864 2.735940 3.326226 4.343896 6 7 8 9 10 6 H 0.000000 7 H 2.488144 0.000000 8 H 4.279280 2.435230 0.000000 9 H 3.684681 3.827459 3.100302 0.000000 10 H 1.811413 3.100283 3.827496 2.068704 0.000000 11 C 3.690929 3.909766 3.462169 2.337273 2.876194 12 H 4.342343 3.971745 3.115514 2.946417 3.720747 13 H 4.365370 4.800888 4.117455 2.229629 3.186757 14 C 2.620826 3.462043 3.910965 2.875398 2.337263 15 H 2.568218 4.118115 4.801738 3.185067 2.229590 16 H 2.536991 3.115752 3.974302 3.720492 2.945958 11 12 13 14 15 11 C 0.000000 12 H 1.083495 0.000000 13 H 1.082912 1.818296 0.000000 14 C 1.357072 2.135624 2.137783 0.000000 15 H 2.137757 3.091014 2.503442 1.082923 0.000000 16 H 2.135627 2.495761 3.090964 1.083502 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607029 3.7812000 2.4149201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7310939777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000351 -0.000001 -0.000119 Rot= 1.000000 -0.000001 0.000047 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109541205314 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.015334147 -0.005857337 0.005797653 2 6 -0.015319555 0.005927159 0.005798507 3 6 0.000034546 0.003471928 0.000853186 4 6 0.000034957 -0.003465728 0.000848221 5 1 -0.000832389 -0.000400634 0.000503398 6 1 -0.000832439 0.000404740 0.000505867 7 1 0.000275465 -0.000219220 -0.000430259 8 1 0.000280269 0.000218774 -0.000432711 9 1 0.000629315 0.000048489 -0.000713416 10 1 0.000632319 -0.000052796 -0.000720136 11 6 0.016031208 0.003337816 -0.006366171 12 1 -0.000377061 -0.000085280 0.000284506 13 1 -0.000432771 -0.000088375 0.000082147 14 6 0.016023596 -0.003414064 -0.006373346 15 1 -0.000432990 0.000088982 0.000078590 16 1 -0.000380323 0.000085548 0.000283966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016031208 RMS 0.005113813 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 = 0.000017221 at pt 45 Maximum DWI gradient std dev = 0.020732360 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # 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 -0.407455 -1.426844 0.530611 2 6 0 -0.401343 1.428520 0.530320 3 6 0 -1.229813 0.722332 -0.276300 4 6 0 -1.233086 -0.717317 -0.275978 5 1 0 -0.271646 -2.493736 0.421716 6 1 0 -0.260809 2.494768 0.421058 7 1 0 -1.804991 1.218664 -1.058408 8 1 0 -1.810836 -1.211409 -1.057609 9 1 0 -0.007869 -1.033570 1.459901 10 1 0 -0.004005 1.033873 1.459997 11 6 0 1.532761 -0.677848 -0.270649 12 1 0 1.295544 -1.251663 -1.158383 13 1 0 1.987177 -1.258275 0.522405 14 6 0 1.535922 0.671571 -0.269755 15 1 0 1.992860 1.248773 0.524207 16 1 0 1.301826 1.247664 -1.156851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855371 0.000000 3 C 2.438511 1.354880 0.000000 4 C 1.354873 2.438551 1.439653 0.000000 5 H 1.080999 3.925902 3.427594 2.137009 0.000000 6 H 3.925882 1.081005 2.137009 3.427634 4.988515 7 H 3.387744 2.130335 1.090353 2.165017 4.280634 8 H 2.130337 3.387833 2.165037 1.090353 2.490356 9 H 1.085317 2.660983 2.755128 2.148126 1.810936 10 H 2.661138 1.085321 2.148113 2.755161 3.686961 11 C 2.228778 2.969696 3.097152 2.766134 2.651925 12 H 2.404910 3.593678 3.324477 2.730958 2.548635 13 H 2.400572 3.594990 3.861315 3.361569 2.576584 14 C 2.969957 2.228471 2.766208 3.097814 3.710067 15 H 3.594507 2.400949 3.362079 3.861675 4.375485 16 H 3.594741 2.404171 2.731398 3.326089 4.354969 6 7 8 9 10 6 H 0.000000 7 H 2.490334 0.000000 8 H 4.280746 2.430080 0.000000 9 H 3.686779 3.826760 3.101640 0.000000 10 H 1.810954 3.101623 3.826783 2.067447 0.000000 11 C 3.709561 3.918918 3.476153 2.344117 2.878676 12 H 4.353459 3.965581 3.108275 2.932892 3.710581 13 H 4.375962 4.797368 4.113823 2.215761 3.177708 14 C 2.651322 3.476059 3.920091 2.877934 2.344073 15 H 2.577240 4.114517 4.798202 3.176087 2.215706 16 H 2.546938 3.108512 3.968066 3.710353 2.932370 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.082739 1.817539 0.000000 14 C 1.349423 2.132198 2.134351 0.000000 15 H 2.134328 3.093467 2.507055 1.082742 0.000000 16 H 2.132201 2.499335 3.093435 1.083339 1.817550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353156 3.7315544 2.3907330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4972926250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000376 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577582525 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-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 -0.017296546 -0.006963845 0.006934019 2 6 -0.017281168 0.007042703 0.006931212 3 6 -0.000419003 0.003235040 0.000646782 4 6 -0.000419700 -0.003227778 0.000640937 5 1 -0.001226310 -0.000536086 0.000696445 6 1 -0.001225041 0.000541764 0.000697770 7 1 0.000228727 -0.000234808 -0.000447845 8 1 0.000232484 0.000234193 -0.000450030 9 1 0.000500572 -0.000059328 -0.000661413 10 1 0.000504167 0.000054969 -0.000663441 11 6 0.018584857 0.002800470 -0.007355652 12 1 -0.000176588 -0.000094730 0.000199128 13 1 -0.000204913 -0.000098492 -0.000001884 14 6 0.018580959 -0.002887797 -0.007362115 15 1 -0.000202766 0.000099515 -0.000003534 16 1 -0.000179731 0.000094210 0.000199621 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584857 RMS 0.005838197 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 = 0.000010739 at pt 45 Maximum DWI gradient std dev = 0.011146002 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78344 # 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 -0.424160 -1.433548 0.537216 2 6 0 -0.418033 1.435300 0.536922 3 6 0 -1.230278 0.725329 -0.275682 4 6 0 -1.233552 -0.720308 -0.275365 5 1 0 -0.287150 -2.500150 0.430192 6 1 0 -0.276295 2.501253 0.429545 7 1 0 -1.802895 1.216171 -1.063411 8 1 0 -1.808701 -1.208922 -1.062635 9 1 0 -0.002775 -1.034484 1.454004 10 1 0 0.001125 1.034742 1.454084 11 6 0 1.550756 -0.675155 -0.277753 12 1 0 1.294603 -1.253165 -1.157239 13 1 0 1.986508 -1.259804 0.522373 14 6 0 1.553912 0.668794 -0.276864 15 1 0 1.992220 1.250303 0.524156 16 1 0 1.300853 1.249159 -1.155703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868855 0.000000 3 C 2.443640 1.350602 0.000000 4 C 1.350598 2.443671 1.445640 0.000000 5 H 1.080678 3.939072 3.433869 2.135726 0.000000 6 H 3.939050 1.080683 2.135728 3.433903 5.001414 7 H 3.388795 2.127658 1.090566 2.166823 4.282450 8 H 2.127660 3.388871 2.166840 1.090566 2.492172 9 H 1.085043 2.667079 2.755996 2.145748 1.810314 10 H 2.667203 1.085047 2.145736 2.756016 3.691466 11 C 2.267074 2.998974 3.113761 2.784675 2.685086 12 H 2.420303 3.609868 3.326650 2.730056 2.564538 13 H 2.416966 3.611871 3.863334 3.360986 2.591617 14 C 2.999223 2.266792 2.784764 3.114412 3.732512 15 H 3.611387 2.417376 3.361522 3.863696 4.389790 16 H 3.610895 2.419545 2.730468 3.328213 4.369684 6 7 8 9 10 6 H 0.000000 7 H 2.492160 0.000000 8 H 4.282554 2.425100 0.000000 9 H 3.691309 3.826651 3.102462 0.000000 10 H 1.810330 3.102449 3.826667 2.069230 0.000000 11 C 3.732017 3.929548 3.490974 2.354051 2.885197 12 H 4.368210 3.962439 3.105061 2.923970 3.704945 13 H 4.390266 4.796325 4.113204 2.208155 3.174078 14 C 2.684507 3.490907 3.930703 2.884499 2.353985 15 H 2.592294 4.113932 4.797155 3.172518 2.208097 16 H 2.562839 3.105295 3.964864 3.704732 2.923398 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082541 1.816555 0.000000 14 C 1.343954 2.129842 2.131996 0.000000 15 H 2.131979 3.095336 2.510113 1.082542 0.000000 16 H 2.129844 2.502332 3.095312 1.083153 1.816567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079560 3.6790477 2.3650805 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2269598683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395145894 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=4.23D-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=6.42D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017527104 -0.007247150 0.007301932 2 6 -0.017509691 0.007326863 0.007300039 3 6 -0.000807324 0.002657488 0.000424583 4 6 -0.000806649 -0.002650169 0.000418921 5 1 -0.001539019 -0.000612125 0.000827489 6 1 -0.001537171 0.000619122 0.000828125 7 1 0.000154301 -0.000227967 -0.000407665 8 1 0.000157535 0.000227562 -0.000409482 9 1 0.000290850 -0.000182952 -0.000526681 10 1 0.000293779 0.000180209 -0.000528100 11 6 0.019258745 0.002043382 -0.007594517 12 1 0.000079538 -0.000087956 0.000087508 13 1 0.000077164 -0.000093679 -0.000105019 14 6 0.019258421 -0.002132502 -0.007598808 15 1 0.000079909 0.000093225 -0.000106599 16 1 0.000076715 0.000086648 0.000088275 ------------------------------------------------------------------- Cartesian Forces: Max 0.019258745 RMS 0.005980014 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007652611 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04463 # 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 -0.440590 -1.440289 0.543983 2 6 0 -0.434447 1.442116 0.543687 3 6 0 -1.231094 0.727691 -0.275283 4 6 0 -1.234368 -0.722664 -0.274972 5 1 0 -0.305661 -2.507155 0.439831 6 1 0 -0.294783 2.508342 0.439189 7 1 0 -1.801624 1.213777 -1.067787 8 1 0 -1.807397 -1.206530 -1.067030 9 1 0 -0.000186 -1.036819 1.449501 10 1 0 0.003745 1.037051 1.449571 11 6 0 1.568864 -0.673251 -0.284872 12 1 0 1.296532 -1.254422 -1.157158 13 1 0 1.988830 -1.261105 0.521054 14 6 0 1.572020 0.666807 -0.283986 15 1 0 1.994575 1.251590 0.522820 16 1 0 1.302753 1.250400 -1.155613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.882412 0.000000 3 C 2.448721 1.347503 0.000000 4 C 1.347500 2.448744 1.450359 0.000000 5 H 1.080396 3.952735 3.439774 2.134912 0.000000 6 H 3.952712 1.080400 2.134916 3.439802 5.015509 7 H 3.390322 2.125597 1.090801 2.167980 4.284408 8 H 2.125599 3.390388 2.167994 1.090800 2.493486 9 H 1.084761 2.674733 2.757447 2.143760 1.809596 10 H 2.674835 1.084765 2.143748 2.757457 3.698203 11 C 2.305049 3.028950 3.130894 2.803684 2.720706 12 H 2.438446 3.627737 3.330971 2.732484 2.585872 13 H 2.436127 3.630452 3.867476 3.363418 2.612264 14 C 3.029189 2.304789 2.803789 3.131537 3.758142 15 H 3.629971 2.436571 3.363983 3.867844 4.407509 16 H 3.628730 2.437671 2.732871 3.332490 4.387672 6 7 8 9 10 6 H 0.000000 7 H 2.493481 0.000000 8 H 4.284503 2.420314 0.000000 9 H 3.698064 3.827153 3.102861 0.000000 10 H 1.809610 3.102851 3.827163 2.073874 0.000000 11 C 3.757656 3.941322 3.506465 2.366885 2.895345 12 H 4.386228 3.962141 3.105606 2.919503 3.703671 13 H 4.407983 4.797603 4.115377 2.206468 3.175567 14 C 2.720144 3.506422 3.942462 2.894676 2.366809 15 H 2.612963 4.116137 4.798434 3.174054 2.206421 16 H 2.584169 3.105835 3.964516 3.703463 2.918891 11 12 13 14 15 11 C 0.000000 12 H 1.082962 0.000000 13 H 1.082340 1.815411 0.000000 14 C 1.340062 2.128248 2.130414 0.000000 15 H 2.130402 3.096722 2.512702 1.082340 0.000000 16 H 2.128249 2.504830 3.096704 1.082968 1.815422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797997 3.6247586 2.3385534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9299916495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215205400 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-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 -0.016874788 -0.007004077 0.007171101 2 6 -0.016857083 0.007080645 0.007169688 3 6 -0.001064010 0.002060962 0.000277946 4 6 -0.001062083 -0.002053685 0.000272500 5 1 -0.001751465 -0.000634977 0.000895556 6 1 -0.001749409 0.000642907 0.000895771 7 1 0.000081753 -0.000211609 -0.000345441 8 1 0.000084569 0.000211457 -0.000346999 9 1 0.000085470 -0.000290180 -0.000376713 10 1 0.000088134 0.000288786 -0.000377695 11 6 0.018867256 0.001403870 -0.007404644 12 1 0.000310813 -0.000075331 -0.000015149 13 1 0.000330265 -0.000082685 -0.000196399 14 6 0.018869045 -0.001490399 -0.007407533 15 1 0.000333074 0.000081045 -0.000197711 16 1 0.000308459 0.000073270 -0.000014278 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869045 RMS 0.005805168 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= -0.0001476872 Current lowest Hessian eigenvalue = 0.0000209061 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005488865 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30585 # 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 -0.456757 -1.446915 0.550776 2 6 0 -0.450597 1.448814 0.550479 3 6 0 -1.232169 0.729554 -0.275004 4 6 0 -1.235441 -0.724519 -0.274698 5 1 0 -0.326812 -2.514518 0.450345 6 1 0 -0.315910 2.515800 0.449703 7 1 0 -1.801069 1.211476 -1.071558 8 1 0 -1.806811 -1.204230 -1.070818 9 1 0 0.000219 -1.040411 1.446323 10 1 0 0.004180 1.040631 1.446386 11 6 0 1.586994 -0.671896 -0.291961 12 1 0 1.300989 -1.255473 -1.158025 13 1 0 1.993823 -1.262218 0.518623 14 6 0 1.590151 0.665368 -0.291078 15 1 0 1.999600 1.252678 0.520374 16 1 0 1.307186 1.251427 -1.156472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895735 0.000000 3 C 2.453608 1.345218 0.000000 4 C 1.345217 2.453625 1.454077 0.000000 5 H 1.080162 3.966529 3.445258 2.134336 0.000000 6 H 3.966505 1.080165 2.134340 3.445281 5.030330 7 H 3.392076 2.123937 1.091052 2.168640 4.286333 8 H 2.123938 3.392132 2.168652 1.091052 2.494232 9 H 1.084471 2.683656 2.759442 2.142092 1.808844 10 H 2.683740 1.084474 2.142081 2.759446 3.706850 11 C 2.342601 3.059230 3.148337 2.822978 2.758428 12 H 2.458928 3.646945 3.337207 2.737819 2.611855 13 H 2.457741 3.650466 3.873503 3.368475 2.637852 14 C 3.059459 2.342362 2.823096 3.148972 3.786309 15 H 3.649989 2.458219 3.369068 3.873879 4.428190 16 H 3.647909 2.458138 2.738185 3.338688 4.408418 6 7 8 9 10 6 H 0.000000 7 H 2.494232 0.000000 8 H 4.286419 2.415712 0.000000 9 H 3.706727 3.828232 3.102934 0.000000 10 H 1.808855 3.102926 3.828238 2.081045 0.000000 11 C 3.785830 3.953964 3.522487 2.382286 2.908590 12 H 4.407001 3.964351 3.109446 2.919056 3.706314 13 H 4.428661 4.800942 4.120013 2.210042 3.181594 14 C 2.757884 3.522465 3.955091 2.907942 2.382206 15 H 2.638571 4.120805 4.801777 3.180120 2.210015 16 H 2.610149 3.109671 3.966682 3.706107 2.918412 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.082145 1.814171 0.000000 14 C 1.337268 2.127169 2.129356 0.000000 15 H 2.129347 3.097726 2.514904 1.082144 0.000000 16 H 2.127168 2.506909 3.097713 1.082794 1.814181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517130 3.5695105 2.3115891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149477578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971551730106E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-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=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015797612 -0.006469156 0.006754083 2 6 -0.015780608 0.006540647 0.006752969 3 6 -0.001210398 0.001553372 0.000207185 4 6 -0.001207623 -0.001546300 0.000202023 5 1 -0.001864576 -0.000616789 0.000909547 6 1 -0.001862555 0.000625226 0.000909510 7 1 0.000022588 -0.000192156 -0.000281109 8 1 0.000025056 0.000192226 -0.000282467 9 1 -0.000079694 -0.000367317 -0.000241740 10 1 -0.000077194 0.000366974 -0.000242447 11 6 0.017905827 0.000944165 -0.006984580 12 1 0.000485222 -0.000061920 -0.000095571 13 1 0.000523547 -0.000070559 -0.000262571 14 6 0.017908517 -0.001025752 -0.006986517 15 1 0.000526177 0.000068035 -0.000263617 16 1 0.000483325 0.000059304 -0.000094699 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908517 RMS 0.005466421 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116672 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56709 # 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 -0.472687 -1.453328 0.557512 2 6 0 -0.466509 1.455299 0.557214 3 6 0 -1.233446 0.731026 -0.274773 4 6 0 -1.236715 -0.725984 -0.274472 5 1 0 -0.350160 -2.522023 0.461448 6 1 0 -0.339234 2.523410 0.460804 7 1 0 -1.801110 1.209256 -1.074788 8 1 0 -1.806823 -1.202008 -1.074065 9 1 0 -0.001197 -1.045054 1.444329 10 1 0 0.002793 1.045273 1.444385 11 6 0 1.605104 -0.670914 -0.298994 12 1 0 1.307569 -1.256355 -1.159703 13 1 0 2.001113 -1.263179 0.515277 14 6 0 1.608264 0.664304 -0.298113 15 1 0 2.006921 1.253603 0.517016 16 1 0 1.313745 1.252276 -1.158140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.908633 0.000000 3 C 2.458222 1.343490 0.000000 4 C 1.343490 2.458234 1.457014 0.000000 5 H 1.079977 3.980176 3.450296 2.133849 0.000000 6 H 3.980152 1.079979 2.133854 3.450314 5.045445 7 H 3.393886 2.122528 1.091316 2.168917 4.288091 8 H 2.122528 3.393935 2.168928 1.091316 2.494415 9 H 1.084174 2.693558 2.761921 2.140698 1.808112 10 H 2.693628 1.084177 2.140688 2.761920 3.717035 11 C 2.379704 3.089572 3.165974 2.842459 2.797845 12 H 2.481317 3.667182 3.345078 2.745598 2.641611 13 H 2.481456 3.671653 3.881160 3.375768 2.667596 14 C 3.089792 2.379483 2.842589 3.166602 3.816417 15 H 3.671181 2.481966 3.376388 3.881545 4.451322 16 H 3.668118 2.480516 2.745947 3.346525 4.431363 6 7 8 9 10 6 H 0.000000 7 H 2.494419 0.000000 8 H 4.288168 2.411271 0.000000 9 H 3.716925 3.829824 3.102777 0.000000 10 H 1.808121 3.102771 3.829827 2.090332 0.000000 11 C 3.815947 3.967265 3.538933 2.399867 2.924392 12 H 4.429970 3.968669 3.116044 2.922071 3.712305 13 H 4.451791 4.806052 4.126757 2.218098 3.191469 14 C 2.797316 3.538930 3.968381 2.923760 2.399786 15 H 2.668335 4.127578 4.806892 3.190027 2.218094 16 H 2.639905 3.116266 3.970961 3.712094 2.921401 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.081960 1.812900 0.000000 14 C 1.335222 2.126426 2.128643 0.000000 15 H 2.128637 3.098446 2.516789 1.081959 0.000000 16 H 2.126425 2.508640 3.098437 1.082635 1.812910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242733 3.5138764 2.2844824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884785168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942770587340E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 -0.014536373 -0.005801378 0.006197379 2 6 -0.014520643 0.005866973 0.006196444 3 6 -0.001286174 0.001152164 0.000187528 4 6 -0.001282962 -0.001145375 0.000182722 5 1 -0.001890717 -0.000570447 0.000882436 6 1 -0.001888875 0.000579018 0.000882256 7 1 -0.000020811 -0.000172467 -0.000223905 8 1 -0.000018649 0.000172701 -0.000225096 9 1 -0.000198352 -0.000412777 -0.000132749 10 1 -0.000195985 0.000413185 -0.000133269 11 6 0.016664946 0.000631726 -0.006452215 12 1 0.000598913 -0.000049582 -0.000151576 13 1 0.000654063 -0.000058981 -0.000302456 14 6 0.016667800 -0.000707264 -0.006453476 15 1 0.000656413 0.000055873 -0.000303270 16 1 0.000597404 0.000046630 -0.000150753 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667800 RMS 0.005050883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251105 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82836 # 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 -0.488409 -1.459475 0.564147 2 6 0 -0.482214 1.461517 0.563847 3 6 0 -1.234903 0.732193 -0.274544 4 6 0 -1.238169 -0.727144 -0.274248 5 1 0 -0.375242 -2.529484 0.472885 6 1 0 -0.364292 2.530985 0.472238 7 1 0 -1.801633 1.207106 -1.077562 8 1 0 -1.807320 -1.199854 -1.076854 9 1 0 -0.004111 -1.050538 1.443355 10 1 0 -0.000090 1.050764 1.443406 11 6 0 1.623189 -0.670189 -0.305960 12 1 0 1.315884 -1.257097 -1.162049 13 1 0 2.010346 -1.264009 0.511203 14 6 0 1.626351 0.663498 -0.305079 15 1 0 2.016184 1.254389 0.512932 16 1 0 1.322041 1.252979 -1.160476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.920999 0.000000 3 C 2.462532 1.342146 0.000000 4 C 1.342146 2.462541 1.459340 0.000000 5 H 1.079840 3.993471 3.454881 2.133373 0.000000 6 H 3.993447 1.079842 2.133378 3.454896 5.060481 7 H 3.395647 2.121277 1.091588 2.168900 4.289590 8 H 2.121276 3.395689 2.168909 1.091588 2.494084 9 H 1.083874 2.704170 2.764806 2.139543 1.807439 10 H 2.704229 1.083876 2.139534 2.764802 3.728382 11 C 2.416382 3.119849 3.183764 2.862100 2.838539 12 H 2.505231 3.688189 3.354319 2.755399 2.674301 13 H 2.506948 3.693796 3.890227 3.384968 2.700727 14 C 3.120060 2.416178 2.862242 3.184385 3.847952 15 H 3.693328 2.507487 3.385613 3.890622 4.476407 16 H 3.689100 2.504420 2.755732 3.355736 4.455970 6 7 8 9 10 6 H 0.000000 7 H 2.494090 0.000000 8 H 4.289659 2.406967 0.000000 9 H 3.728284 3.831849 3.102469 0.000000 10 H 1.807447 3.102464 3.831850 2.101306 0.000000 11 C 3.847491 3.981082 3.555730 2.419271 2.942277 12 H 4.454598 3.974713 3.124890 2.928000 3.721076 13 H 4.476874 4.812668 4.135289 2.229914 3.204533 14 C 2.838026 3.555744 3.982187 2.941657 2.419191 15 H 2.701484 4.136138 4.813513 3.203118 2.229934 16 H 2.672597 3.125111 3.976969 3.720861 2.927307 11 12 13 14 15 11 C 0.000000 12 H 1.082491 0.000000 13 H 1.081789 1.811657 0.000000 14 C 1.333691 2.125905 2.128157 0.000000 15 H 2.128152 3.098959 2.518406 1.081788 0.000000 16 H 2.125903 2.510083 3.098952 1.082495 1.811665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978325 3.4582176 2.2574130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553287683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916120438855E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 -0.013219140 -0.005096053 0.005589618 2 6 -0.013204982 0.005155556 0.005588783 3 6 -0.001322928 0.000846196 0.000196422 4 6 -0.001319609 -0.000839684 0.000192034 5 1 -0.001846794 -0.000507286 0.000827106 6 1 -0.001845212 0.000515651 0.000826862 7 1 -0.000049938 -0.000153602 -0.000176841 8 1 -0.000048053 0.000153943 -0.000177885 9 1 -0.000276841 -0.000430386 -0.000050251 10 1 -0.000274605 0.000431300 -0.000050646 11 6 0.015311131 0.000422541 -0.005875961 12 1 0.000660464 -0.000038884 -0.000185972 13 1 0.000730716 -0.000048376 -0.000320358 14 6 0.015313772 -0.000491637 -0.005876712 15 1 0.000732753 0.000044936 -0.000320978 16 1 0.000659266 0.000035785 -0.000185221 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313772 RMS 0.004607810 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08963 # 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 -0.503953 -1.465328 0.570661 2 6 0 -0.497742 1.467440 0.570360 3 6 0 -1.236540 0.733120 -0.274285 4 6 0 -1.239802 -0.728063 -0.273995 5 1 0 -0.401603 -2.536749 0.484444 6 1 0 -0.390630 2.538368 0.483793 7 1 0 -1.802541 1.205016 -1.079968 8 1 0 -1.808202 -1.197758 -1.079274 9 1 0 -0.008268 -1.056658 1.443252 10 1 0 -0.004216 1.056899 1.443299 11 6 0 1.641264 -0.669644 -0.312855 12 1 0 1.325600 -1.257721 -1.164938 13 1 0 2.021232 -1.264727 0.506555 14 6 0 1.644429 0.662871 -0.311976 15 1 0 2.027097 1.255055 0.508275 16 1 0 1.331742 1.253558 -1.163355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932774 0.000000 3 C 2.466534 1.341072 0.000000 4 C 1.341073 2.466540 1.461186 0.000000 5 H 1.079746 4.006264 3.459022 2.132874 0.000000 6 H 4.006242 1.079747 2.132878 3.459033 5.075129 7 H 3.397299 2.120129 1.091864 2.168654 4.290782 8 H 2.120128 3.397334 2.168662 1.091864 2.493317 9 H 1.083573 2.715252 2.768012 2.138595 1.806847 10 H 2.715301 1.083575 2.138586 2.768006 3.740538 11 C 2.452685 3.150007 3.201717 2.881920 2.880116 12 H 2.530349 3.709762 3.364710 2.766876 2.709170 13 H 2.533951 3.716724 3.900536 3.395822 2.736541 14 C 3.150210 2.452497 2.882072 3.202331 3.880477 15 H 3.716260 2.534517 3.396491 3.900940 4.502992 16 H 3.710650 2.529531 2.767196 3.366099 4.481758 6 7 8 9 10 6 H 0.000000 7 H 2.493325 0.000000 8 H 4.290843 2.402780 0.000000 9 H 3.740451 3.834217 3.102066 0.000000 10 H 1.806854 3.102062 3.834217 2.113560 0.000000 11 C 3.880024 3.995322 3.572830 2.440215 2.961863 12 H 4.480408 3.982154 3.135546 2.936373 3.732127 13 H 4.503458 4.820573 4.145347 2.244897 3.220229 14 C 2.879618 3.572860 3.996417 2.961252 2.440138 15 H 2.737316 4.146221 4.821424 3.218837 2.244943 16 H 2.707471 3.135767 3.984378 3.731907 2.935661 11 12 13 14 15 11 C 0.000000 12 H 1.082369 0.000000 13 H 1.081634 1.810481 0.000000 14 C 1.332520 2.125528 2.127818 0.000000 15 H 2.127814 3.099320 2.519790 1.081632 0.000000 16 H 2.125526 2.511287 3.099316 1.082373 1.810489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725939 3.4027420 2.2304806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187253816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891733240425E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=4.90D-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=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011914288 -0.004405237 0.004980204 2 6 -0.011901814 0.004458749 0.004979448 3 6 -0.001340831 0.000617715 0.000218558 4 6 -0.001337634 -0.000611442 0.000214640 5 1 -0.001750230 -0.000436281 0.000754425 6 1 -0.001748943 0.000444203 0.000754169 7 1 -0.000067560 -0.000135835 -0.000139847 8 1 -0.000065924 0.000136232 -0.000140754 9 1 -0.000324953 -0.000425679 0.000009750 10 1 -0.000322869 0.000426920 0.000009430 11 6 0.013938461 0.000282160 -0.005294886 12 1 0.000681951 -0.000029925 -0.000203182 13 1 0.000765585 -0.000038865 -0.000321873 14 6 0.013940743 -0.000344821 -0.005295242 15 1 0.000767310 0.000035284 -0.000322330 16 1 0.000680995 0.000026822 -0.000202511 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940743 RMS 0.004164650 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441925 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35092 # 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 -0.519345 -1.470869 0.577047 2 6 0 -0.513119 1.473050 0.576746 3 6 0 -1.238375 0.733858 -0.273976 4 6 0 -1.241632 -0.728793 -0.273691 5 1 0 -0.428812 -2.543695 0.495948 6 1 0 -0.417818 2.545437 0.495293 7 1 0 -1.803752 1.202980 -1.082088 8 1 0 -1.809389 -1.195716 -1.081408 9 1 0 -0.013499 -1.063225 1.443902 10 1 0 -0.009415 1.063486 1.443944 11 6 0 1.659357 -0.669228 -0.319682 12 1 0 1.336451 -1.258246 -1.168261 13 1 0 2.033542 -1.265342 0.501455 14 6 0 1.662524 0.662374 -0.318803 15 1 0 2.039434 1.255612 0.503168 16 1 0 1.342579 1.254035 -1.166668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943926 0.000000 3 C 2.470236 1.340197 0.000000 4 C 1.340198 2.470240 1.462655 0.000000 5 H 1.079689 4.018442 3.462734 2.132344 0.000000 6 H 4.018421 1.079690 2.132348 3.462743 5.089144 7 H 3.398809 2.119057 1.092141 2.168233 4.291647 8 H 2.119056 3.398839 2.168239 1.092141 2.492206 9 H 1.083278 2.726586 2.771449 2.137821 1.806348 10 H 2.726627 1.083279 2.137814 2.771442 3.753178 11 C 2.488673 3.180030 3.219874 2.901965 2.922212 12 H 2.556421 3.731747 3.376085 2.779764 2.745564 13 H 2.562262 3.740313 3.911973 3.408152 2.774419 14 C 3.180224 2.488498 2.902125 3.220482 3.913615 15 H 3.739854 2.562853 3.408842 3.912386 4.530676 16 H 3.732614 2.555596 2.780073 3.377449 4.508311 6 7 8 9 10 6 H 0.000000 7 H 2.492215 0.000000 8 H 4.291700 2.398703 0.000000 9 H 3.753102 3.836837 3.101607 0.000000 10 H 1.806353 3.101604 3.836835 2.126715 0.000000 11 C 3.913171 4.009931 3.590211 2.462500 2.982864 12 H 4.506981 3.990731 3.147660 2.946827 3.745051 13 H 4.531142 4.829602 4.156733 2.262617 3.238117 14 C 2.921729 3.590255 4.011016 2.982260 2.462427 15 H 2.775211 4.157629 4.830458 3.236745 2.262687 16 H 2.743871 3.147882 3.992926 3.744825 2.946098 11 12 13 14 15 11 C 0.000000 12 H 1.082264 0.000000 13 H 1.081496 1.809402 0.000000 14 C 1.331606 2.125249 2.127573 0.000000 15 H 2.127569 3.099571 2.520962 1.081494 0.000000 16 H 2.125247 2.512289 3.099569 1.082267 1.809409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486743 3.3475542 2.2037338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807948592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869630741498E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 -0.010657966 -0.003754563 0.004395134 2 6 -0.010647222 0.003802321 0.004394412 3 6 -0.001351228 0.000449542 0.000244551 4 6 -0.001348298 -0.000443428 0.000241115 5 1 -0.001616925 -0.000364089 0.000672758 6 1 -0.001615936 0.000371412 0.000672517 7 1 -0.000076497 -0.000119132 -0.000111553 8 1 -0.000075092 0.000119549 -0.000112336 9 1 -0.000351731 -0.000404254 0.000052287 10 1 -0.000349809 0.000405685 0.000052034 11 6 0.012599362 0.000187169 -0.004730893 12 1 0.000674809 -0.000022620 -0.000207546 13 1 0.000769901 -0.000030525 -0.000312134 14 6 0.012601256 -0.000243620 -0.004730930 15 1 0.000771332 0.000026940 -0.000312462 16 1 0.000674046 0.000019612 -0.000206954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601256 RMS 0.003736414 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326656 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61222 # 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 -0.534606 -1.476084 0.583305 2 6 0 -0.528365 1.478334 0.583003 3 6 0 -1.240437 0.734447 -0.273602 4 6 0 -1.243690 -0.729373 -0.273321 5 1 0 -0.456461 -2.550226 0.507253 6 1 0 -0.445449 2.552093 0.506594 7 1 0 -1.805201 1.201003 -1.083998 8 1 0 -1.810815 -1.193731 -1.083331 9 1 0 -0.019705 -1.070061 1.445218 10 1 0 -0.015589 1.070348 1.445257 11 6 0 1.677502 -0.668907 -0.326444 12 1 0 1.348232 -1.258689 -1.171925 13 1 0 2.047112 -1.265863 0.495992 14 6 0 1.680671 0.661972 -0.325564 15 1 0 2.053026 1.256069 0.497699 16 1 0 1.354348 1.254426 -1.170323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.954425 0.000000 3 C 2.473649 1.339472 0.000000 4 C 1.339473 2.473651 1.463824 0.000000 5 H 1.079662 4.029913 3.466040 2.131791 0.000000 6 H 4.029894 1.079663 2.131794 3.466046 5.102331 7 H 3.400163 2.118045 1.092416 2.167681 4.292190 8 H 2.118044 3.400188 2.167686 1.092417 2.490845 9 H 1.082992 2.737968 2.775028 2.137191 1.805941 10 H 2.738003 1.082993 2.137184 2.775021 3.766003 11 C 2.524401 3.209919 3.238296 2.922301 2.964491 12 H 2.583249 3.754022 3.388331 2.793873 2.782916 13 H 2.591733 3.764474 3.924474 3.421848 2.813821 14 C 3.210106 2.524239 2.922470 3.238898 3.947041 15 H 3.764018 2.592346 3.422557 3.924894 4.559112 16 H 3.754870 2.582419 2.794172 3.389672 4.535269 6 7 8 9 10 6 H 0.000000 7 H 2.490854 0.000000 8 H 4.292235 2.394740 0.000000 9 H 3.765936 3.839617 3.101117 0.000000 10 H 1.805944 3.101114 3.839615 2.140413 0.000000 11 C 3.946607 4.024881 3.607862 2.486005 3.005077 12 H 4.533958 4.000244 3.160956 2.959100 3.759530 13 H 4.559578 4.839639 4.169300 2.282784 3.257870 14 C 2.964023 3.607919 4.025955 3.004478 2.485936 15 H 2.814628 4.170217 4.840500 3.256515 2.282877 16 H 2.781232 3.161179 4.002411 3.759297 2.958355 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.081373 1.808434 0.000000 14 C 1.330883 2.125036 2.127388 0.000000 15 H 2.127384 3.099740 2.521939 1.081371 0.000000 16 H 2.125035 2.513123 3.099739 1.082177 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261461 3.2926938 2.1771919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429187299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849764856796E-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-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=1.58D-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 -0.009468910 -0.003154894 0.003847253 2 6 -0.009459825 0.003197282 0.003846613 3 6 -0.001359444 0.000327002 0.000268828 4 6 -0.001356833 -0.000321016 0.000265903 5 1 -0.001460536 -0.000295346 0.000588181 6 1 -0.001459817 0.000301944 0.000587983 7 1 -0.000079307 -0.000103370 -0.000090295 8 1 -0.000078108 0.000103777 -0.000090959 9 1 -0.000363993 -0.000371001 0.000081937 10 1 -0.000362268 0.000372544 0.000081700 11 6 0.011322454 0.000122361 -0.004195854 12 1 0.000648310 -0.000016817 -0.000202772 13 1 0.000752708 -0.000023408 -0.000295199 14 6 0.011323992 -0.000172941 -0.004195644 15 1 0.000753872 0.000019915 -0.000295422 16 1 0.000647704 0.000013968 -0.000202251 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323992 RMS 0.003331101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87351 # 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 -0.549748 -1.480957 0.589435 2 6 0 -0.543493 1.483275 0.589132 3 6 0 -1.242769 0.734919 -0.273152 4 6 0 -1.246018 -0.729834 -0.272876 5 1 0 -0.484168 -2.556268 0.518236 6 1 0 -0.473140 2.558260 0.517573 7 1 0 -1.806835 1.199090 -1.085763 8 1 0 -1.812427 -1.191810 -1.085108 9 1 0 -0.026844 -1.076997 1.447146 10 1 0 -0.022695 1.077314 1.447181 11 6 0 1.695736 -0.668657 -0.333143 12 1 0 1.360787 -1.259063 -1.175855 13 1 0 2.061820 -1.266296 0.490233 14 6 0 1.698908 0.661640 -0.332263 15 1 0 2.067756 1.256434 0.491936 16 1 0 1.366891 1.254746 -1.174243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964239 0.000000 3 C 2.476781 1.338864 0.000000 4 C 1.338865 2.476782 1.464756 0.000000 5 H 1.079658 4.040600 3.468959 2.131228 0.000000 6 H 4.040583 1.079659 2.131232 3.468964 5.114540 7 H 3.401355 2.117090 1.092686 2.167037 4.292432 8 H 2.117088 3.401376 2.167041 1.092686 2.489323 9 H 1.082719 2.749201 2.778657 2.136676 1.805619 10 H 2.749230 1.082720 2.136670 2.778651 3.778732 11 C 2.559918 3.239683 3.257060 2.943008 3.006643 12 H 2.610676 3.776490 3.401373 2.809072 2.820735 13 H 2.622253 3.789139 3.938011 3.436848 2.854272 14 C 3.239862 2.559768 2.943183 3.257655 3.980465 15 H 3.788686 2.622885 3.437574 3.938438 4.587995 16 H 3.777319 2.609843 2.809362 3.402693 4.562317 6 7 8 9 10 6 H 0.000000 7 H 2.489332 0.000000 8 H 4.292471 2.390907 0.000000 9 H 3.778674 3.842469 3.100613 0.000000 10 H 1.805622 3.100611 3.842468 2.154315 0.000000 11 C 3.980042 4.040164 3.625790 2.510668 3.028362 12 H 4.561025 4.010544 3.175224 2.973012 3.775314 13 H 4.588464 4.850607 4.182947 2.305219 3.279247 14 C 3.006191 3.625858 4.041229 3.027767 2.510602 15 H 2.855095 4.183884 4.851473 3.277907 2.305333 16 H 2.819062 3.175447 4.012686 3.775077 2.972254 11 12 13 14 15 11 C 0.000000 12 H 1.082097 0.000000 13 H 1.081267 1.807582 0.000000 14 C 1.330301 2.124871 2.127238 0.000000 15 H 2.127235 3.099848 2.522737 1.081265 0.000000 16 H 2.124869 2.513817 3.099848 1.082100 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): 4.1050646 3.2381627 2.1508588 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6060060038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832042350336E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008356435 -0.002609723 0.003342448 2 6 -0.008348954 0.002647091 0.003341866 3 6 -0.001367040 0.000238320 0.000288097 4 6 -0.001364776 -0.000232393 0.000285652 5 1 -0.001292375 -0.000232995 0.000505045 6 1 -0.001291896 0.000238823 0.000504891 7 1 -0.000078010 -0.000088450 -0.000074392 8 1 -0.000076999 0.000088831 -0.000074949 9 1 -0.000366286 -0.000330003 0.000102110 10 1 -0.000364768 0.000331592 0.000101896 11 6 0.010122672 0.000077915 -0.003695895 12 1 0.000609444 -0.000012306 -0.000191778 13 1 0.000720812 -0.000017516 -0.000274019 14 6 0.010123904 -0.000123019 -0.003695489 15 1 0.000721741 0.000014179 -0.000274159 16 1 0.000608966 0.000009656 -0.000191324 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123904 RMS 0.002952797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13481 # 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 -0.564774 -1.485466 0.595438 2 6 0 -0.558506 1.487850 0.595133 3 6 0 -1.245420 0.735296 -0.272619 4 6 0 -1.248665 -0.730200 -0.272347 5 1 0 -0.511575 -2.561764 0.528798 6 1 0 -0.500535 2.563880 0.528132 7 1 0 -1.808620 1.197258 -1.087437 8 1 0 -1.814191 -1.189970 -1.086794 9 1 0 -0.034906 -1.083864 1.449653 10 1 0 -0.030726 1.084217 1.449683 11 6 0 1.714096 -0.668462 -0.339782 12 1 0 1.373996 -1.259381 -1.179984 13 1 0 2.077583 -1.266649 0.484227 14 6 0 1.717269 0.661364 -0.338901 15 1 0 2.083538 1.256714 0.485927 16 1 0 1.380091 1.255007 -1.178363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.973323 0.000000 3 C 2.479634 1.338350 0.000000 4 C 1.338351 2.479635 1.465500 0.000000 5 H 1.079671 4.050430 3.471514 2.130672 0.000000 6 H 4.050415 1.079672 2.130675 3.471517 5.125657 7 H 3.402386 2.116192 1.092947 2.166337 4.292411 8 H 2.116191 3.402403 2.166341 1.092947 2.487723 9 H 1.082463 2.760087 2.782249 2.136252 1.805374 10 H 2.760111 1.082464 2.136247 2.782242 3.791098 11 C 2.595261 3.269323 3.276245 2.964171 3.048382 12 H 2.638573 3.799064 3.415170 2.825277 2.858587 13 H 2.653733 3.814254 3.952587 3.453130 2.895350 14 C 3.269494 2.595121 2.964352 3.276834 4.013627 15 H 3.813804 2.654383 3.453871 3.953022 4.617058 16 H 3.799876 2.637738 2.825558 3.416470 4.589177 6 7 8 9 10 6 H 0.000000 7 H 2.487731 0.000000 8 H 4.292443 2.387235 0.000000 9 H 3.791049 3.845310 3.100109 0.000000 10 H 1.805376 3.100107 3.845308 2.168086 0.000000 11 C 4.013216 4.055789 3.644010 2.536463 3.052617 12 H 4.587903 4.021528 3.190304 2.988445 3.792209 13 H 4.617529 4.862462 4.197606 2.329822 3.302066 14 C 3.047945 3.644089 4.056845 3.052027 2.536400 15 H 2.896187 4.198560 4.863333 3.300739 2.329955 16 H 2.856926 3.190529 4.023647 3.791966 2.987674 11 12 13 14 15 11 C 0.000000 12 H 1.082032 0.000000 13 H 1.081176 1.806845 0.000000 14 C 1.329830 2.124739 2.127110 0.000000 15 H 2.127107 3.099910 2.523370 1.081173 0.000000 16 H 2.124738 2.514396 3.099911 1.082034 1.806849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854842 3.1839454 2.1247335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706989021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816340617710E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.007324949 -0.002119280 0.002882906 2 6 -0.007318974 0.002152012 0.002882384 3 6 -0.001373152 0.000174280 0.000300374 4 6 -0.001371222 -0.000168380 0.000298372 5 1 -0.001121627 -0.000178712 0.000426430 6 1 -0.001121343 0.000183757 0.000426320 7 1 -0.000074271 -0.000074332 -0.000062359 8 1 -0.000073428 0.000074679 -0.000062819 9 1 -0.000361336 -0.000284600 0.000115125 10 1 -0.000360037 0.000286192 0.000114928 11 6 0.009007003 0.000047432 -0.003233814 12 1 0.000563296 -0.000008862 -0.000176796 13 1 0.000679200 -0.000012787 -0.000250655 14 6 0.009007985 -0.000087479 -0.003233266 15 1 0.000679929 0.000009647 -0.000250729 16 1 0.000562925 0.000006433 -0.000176402 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007985 RMS 0.002603402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39610 # 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 -0.579679 -1.489581 0.601312 2 6 0 -0.573400 1.492032 0.601006 3 6 0 -1.248443 0.735599 -0.271999 4 6 0 -1.251685 -0.730490 -0.271731 5 1 0 -0.538349 -2.566675 0.538858 6 1 0 -0.527299 2.568912 0.538189 7 1 0 -1.810533 1.195528 -1.089063 8 1 0 -1.816085 -1.188231 -1.088431 9 1 0 -0.043901 -1.090496 1.452716 10 1 0 -0.039690 1.090888 1.452742 11 6 0 1.732615 -0.668310 -0.346358 12 1 0 1.387767 -1.259653 -1.184252 13 1 0 2.094337 -1.266930 0.478012 14 6 0 1.735790 0.661130 -0.345476 15 1 0 2.100308 1.256918 0.479711 16 1 0 1.393853 1.255221 -1.182622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981619 0.000000 3 C 2.482205 1.337913 0.000000 4 C 1.337914 2.482205 1.466093 0.000000 5 H 1.079695 4.059334 3.473721 2.130136 0.000000 6 H 4.059322 1.079696 2.130139 3.473724 5.135600 7 H 3.403260 2.115359 1.093194 2.165615 4.292174 8 H 2.115358 3.403274 2.165618 1.093194 2.486119 9 H 1.082228 2.770421 2.785711 2.135899 1.805193 10 H 2.770441 1.082228 2.135895 2.785706 3.802844 11 C 2.630450 3.298830 3.295937 2.985880 3.089446 12 H 2.666824 3.821661 3.429700 2.842431 2.896090 13 H 2.686101 3.839768 3.968226 3.470697 2.936677 14 C 3.298994 2.630320 2.986067 3.296521 4.046292 15 H 3.839319 2.686765 3.471452 3.968666 4.646060 16 H 3.822457 2.665987 2.842705 3.430982 4.615602 6 7 8 9 10 6 H 0.000000 7 H 2.486126 0.000000 8 H 4.292201 2.383765 0.000000 9 H 3.802802 3.848056 3.099616 0.000000 10 H 1.805194 3.099615 3.848055 2.181389 0.000000 11 C 4.045893 4.071782 3.662549 2.563380 3.077760 12 H 4.614347 4.033125 3.206080 3.005311 3.810042 13 H 4.646535 4.875186 4.213233 2.356531 3.326181 14 C 3.089024 3.662637 4.072829 3.077172 2.563321 15 H 2.937528 4.214202 4.876060 3.324864 2.356682 16 H 2.894443 3.206307 4.035223 3.809794 3.004529 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 1.329444 2.124635 2.126994 0.000000 15 H 2.126991 3.099938 2.523855 1.081097 0.000000 16 H 2.124634 2.514882 3.099940 1.081978 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674655 3.1300241 2.0988159 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375174071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802518222116E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006376319 -0.001682854 0.002468814 2 6 -0.006371730 0.001711336 0.002468353 3 6 -0.001375424 0.000127974 0.000304612 4 6 -0.001373797 -0.000122091 0.000303006 5 1 -0.000955613 -0.000133132 0.000354531 6 1 -0.000955482 0.000137418 0.000354458 7 1 -0.000069438 -0.000061061 -0.000052927 8 1 -0.000068744 0.000061372 -0.000053303 9 1 -0.000350651 -0.000237567 0.000122381 10 1 -0.000349575 0.000239127 0.000122204 11 6 0.007977802 0.000026659 -0.002810515 12 1 0.000513516 -0.000006263 -0.000159510 13 1 0.000631538 -0.000009103 -0.000226522 14 6 0.007978584 -0.000062064 -0.002809869 15 1 0.000632100 0.000006185 -0.000226545 16 1 0.000513233 0.000004064 -0.000159170 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978584 RMS 0.002283576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65739 # 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 -0.594448 -1.493268 0.607053 2 6 0 -0.588159 1.495785 0.606746 3 6 0 -1.251898 0.735842 -0.271292 4 6 0 -1.255136 -0.730718 -0.271027 5 1 0 -0.564191 -2.570973 0.548360 6 1 0 -0.553135 2.573326 0.547689 7 1 0 -1.812576 1.193926 -1.090668 8 1 0 -1.818109 -1.186620 -1.090046 9 1 0 -0.053830 -1.096724 1.456312 10 1 0 -0.049591 1.097160 1.456333 11 6 0 1.751322 -0.668193 -0.352868 12 1 0 1.402022 -1.259888 -1.188606 13 1 0 2.112030 -1.267149 0.471620 14 6 0 1.754498 0.660930 -0.351984 15 1 0 2.118016 1.257054 0.473318 16 1 0 1.408100 1.255395 -1.186965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989059 0.000000 3 C 2.484484 1.337540 0.000000 4 C 1.337540 2.484484 1.466564 0.000000 5 H 1.079726 4.067247 3.475600 2.129633 0.000000 6 H 4.067236 1.079726 2.129635 3.475602 5.144310 7 H 3.403983 2.114599 1.093425 2.164903 4.291776 8 H 2.114598 3.403994 2.164905 1.093425 2.484576 9 H 1.082014 2.779994 2.788956 2.135602 1.805063 10 H 2.780011 1.082014 2.135599 2.788952 3.813716 11 C 2.665489 3.328187 3.316218 3.008221 3.129597 12 H 2.695320 3.844196 3.444952 2.860499 2.932914 13 H 2.719282 3.865628 3.984960 3.489568 2.977919 14 C 3.328343 2.665368 3.008412 3.316795 4.078251 15 H 3.865180 2.719960 3.490334 3.985404 4.674789 16 H 3.844977 2.694483 2.860767 3.446217 4.641377 6 7 8 9 10 6 H 0.000000 7 H 2.484582 0.000000 8 H 4.291798 2.380553 0.000000 9 H 3.813681 3.850632 3.099145 0.000000 10 H 1.805064 3.099144 3.850631 2.193888 0.000000 11 C 4.077863 4.088178 3.681445 2.591398 3.103702 12 H 4.640139 4.045298 3.222472 3.023527 3.828650 13 H 4.675269 4.888779 4.229809 2.385291 3.351451 14 C 3.129192 3.681542 4.089217 3.103116 2.591341 15 H 2.978784 4.230791 4.889656 3.350144 2.385457 16 H 2.931281 3.222701 4.047377 3.828396 3.022735 11 12 13 14 15 11 C 0.000000 12 H 1.081929 0.000000 13 H 1.081036 1.805689 0.000000 14 C 1.329127 2.124551 2.126885 0.000000 15 H 2.126882 3.099942 2.524211 1.081034 0.000000 16 H 2.124550 2.515292 3.099944 1.081931 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510772 3.0763905 2.0731113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6069571966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790422356703E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-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 -0.005511112 -0.001299772 0.002099204 2 6 -0.005507769 0.001324387 0.002098807 3 6 -0.001370779 0.000094319 0.000300551 4 6 -0.001369419 -0.000088466 0.000299285 5 1 -0.000799999 -0.000096115 0.000290806 6 1 -0.000799980 0.000099692 0.000290762 7 1 -0.000064579 -0.000048760 -0.000045066 8 1 -0.000064017 0.000049038 -0.000045366 9 1 -0.000335055 -0.000191251 0.000124688 10 1 -0.000334197 0.000192753 0.000124531 11 6 0.007034748 0.000012693 -0.002425822 12 1 0.000462710 -0.000004313 -0.000141185 13 1 0.000580577 -0.000006309 -0.000202601 14 6 0.007035370 -0.000043866 -0.002425116 15 1 0.000581003 0.000003627 -0.000202588 16 1 0.000462499 0.000002342 -0.000140892 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035370 RMS 0.001993242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91868 # 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 -0.609057 -1.496490 0.612656 2 6 0 -0.602760 1.499072 0.612348 3 6 0 -1.255840 0.736037 -0.270501 4 6 0 -1.259074 -0.730897 -0.270240 5 1 0 -0.588848 -2.574639 0.557278 6 1 0 -0.577789 2.577103 0.556605 7 1 0 -1.814770 1.192482 -1.092263 8 1 0 -1.820286 -1.185167 -1.091650 9 1 0 -0.064674 -1.102383 1.460401 10 1 0 -0.060409 1.102868 1.460418 11 6 0 1.770236 -0.668104 -0.359300 12 1 0 1.416694 -1.260094 -1.192991 13 1 0 2.130618 -1.267313 0.465079 14 6 0 1.773414 0.660756 -0.358415 15 1 0 2.136617 1.257133 0.466778 16 1 0 1.422765 1.255539 -1.191341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.995569 0.000000 3 C 2.486458 1.337221 0.000000 4 C 1.337221 2.486458 1.466938 0.000000 5 H 1.079760 4.074108 3.477165 2.129172 0.000000 6 H 4.074099 1.079760 2.129174 3.477166 5.151755 7 H 3.404565 2.113921 1.093634 2.164233 4.291279 8 H 2.113920 3.404574 2.164235 1.093634 2.483151 9 H 1.081825 2.788602 2.791897 2.135348 1.804973 10 H 2.788616 1.081825 2.135346 2.791893 3.823477 11 C 2.700363 3.357360 3.337160 3.031269 3.168639 12 H 2.723951 3.866580 3.460920 2.879453 2.968782 13 H 2.753202 3.891778 4.002823 3.509765 3.018791 14 C 3.357508 2.700251 3.031464 3.337732 4.109326 15 H 3.891330 2.753891 3.510540 4.003271 4.703066 16 H 3.867347 2.723115 2.879715 3.462169 4.666318 6 7 8 9 10 6 H 0.000000 7 H 2.483156 0.000000 8 H 4.291297 2.377656 0.000000 9 H 3.823448 3.852964 3.098709 0.000000 10 H 1.804973 3.098708 3.852963 2.205256 0.000000 11 C 4.108950 4.105031 3.700749 2.620460 3.130332 12 H 4.665097 4.058033 3.239433 3.042994 3.847857 13 H 4.703550 4.903264 4.247329 2.416025 3.377730 14 C 3.168249 3.700855 4.106063 3.129748 2.620405 15 H 3.019668 4.248323 4.904143 3.376431 2.416205 16 H 2.967165 3.239664 4.060095 3.847598 3.042194 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805253 0.000000 14 C 1.328864 2.124484 2.126779 0.000000 15 H 2.126776 3.099928 2.524454 1.080984 0.000000 16 H 2.124483 2.515641 3.099930 1.081891 1.805256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363912 3.0230553 2.0476313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2795442858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779894591442E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004729113 -0.000969640 0.001772314 2 6 -0.004726862 0.000990766 0.001771981 3 6 -0.001356115 0.000069653 0.000288726 4 6 -0.001354986 -0.000063867 0.000287752 5 1 -0.000658901 -0.000066966 0.000236024 6 1 -0.000658956 0.000069904 0.000235999 7 1 -0.000060471 -0.000037609 -0.000038003 8 1 -0.000060027 0.000037860 -0.000038238 9 1 -0.000315107 -0.000147657 0.000122559 10 1 -0.000314457 0.000149077 0.000122428 11 6 0.006176004 0.000003508 -0.002078951 12 1 0.000412717 -0.000002846 -0.000122751 13 1 0.000528444 -0.000004240 -0.000179581 14 6 0.006176506 -0.000030840 -0.002078219 15 1 0.000528761 0.000001799 -0.000179542 16 1 0.000412563 0.000001097 -0.000122499 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176506 RMS 0.001731830 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.17996 # 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 -0.623475 -1.499215 0.618111 2 6 0 -0.617172 1.501861 0.617802 3 6 0 -1.260320 0.736194 -0.269635 4 6 0 -1.263550 -0.731035 -0.269377 5 1 0 -0.612126 -2.577671 0.565616 6 1 0 -0.601066 2.580240 0.564942 7 1 0 -1.817166 1.191226 -1.093836 8 1 0 -1.822668 -1.183901 -1.093232 9 1 0 -0.076373 -1.107325 1.464923 10 1 0 -0.072086 1.107863 1.464935 11 6 0 1.789371 -0.668037 -0.365642 12 1 0 1.431718 -1.260275 -1.197357 13 1 0 2.150059 -1.267432 0.458417 14 6 0 1.792549 0.660604 -0.364754 15 1 0 2.156070 1.257162 0.460117 16 1 0 1.437784 1.255657 -1.195698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.001083 0.000000 3 C 2.488115 1.336948 0.000000 4 C 1.336948 2.488115 1.467232 0.000000 5 H 1.079793 4.079870 3.478434 2.128763 0.000000 6 H 4.079863 1.079793 2.128765 3.478435 5.157923 7 H 3.405016 2.113335 1.093818 2.163633 4.290744 8 H 2.113334 3.405023 2.163634 1.093819 2.481891 9 H 1.081660 2.796057 2.794456 2.135130 1.804911 10 H 2.796068 1.081660 2.135128 2.794453 3.831916 11 C 2.735041 3.386306 3.358823 3.055087 3.206421 12 H 2.752604 3.888721 3.477589 2.899260 3.003482 13 H 2.787780 3.918158 4.021849 3.531308 3.059066 14 C 3.386446 2.734938 3.055286 3.359390 4.139382 15 H 3.917709 2.788479 3.532091 4.022299 4.730749 16 H 3.889474 2.751771 2.899517 3.478825 4.690284 6 7 8 9 10 6 H 0.000000 7 H 2.481895 0.000000 8 H 4.290759 2.375133 0.000000 9 H 3.831893 3.854989 3.098317 0.000000 10 H 1.804910 3.098316 3.854989 2.215193 0.000000 11 C 4.139019 4.122406 3.720528 2.650460 3.157508 12 H 4.689079 4.071341 3.256946 3.063570 3.867467 13 H 4.731239 4.918675 4.265812 2.448610 3.404855 14 C 3.206046 3.720640 4.123430 3.156923 2.650409 15 H 3.059955 4.266817 4.919557 3.403562 2.448802 16 H 3.001880 3.257181 4.073388 3.867203 3.062763 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804897 0.000000 14 C 1.328645 2.124431 2.126676 0.000000 15 H 2.126673 3.099903 2.524602 1.080945 0.000000 16 H 2.124430 2.515941 3.099906 1.081857 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234729 2.9700542 2.0223937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9558468238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770775710181E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.004029381 -0.000692096 0.001485703 2 6 -0.004028050 0.000710104 0.001485430 3 6 -0.001328944 0.000051397 0.000270500 4 6 -0.001328017 -0.000045727 0.000269765 5 1 -0.000534926 -0.000044654 0.000190267 6 1 -0.000535028 0.000047033 0.000190256 7 1 -0.000057573 -0.000027802 -0.000031258 8 1 -0.000057228 0.000028033 -0.000031437 9 1 -0.000291397 -0.000108444 0.000116491 10 1 -0.000290935 0.000109764 0.000116384 11 6 0.005398878 -0.000002350 -0.001768723 12 1 0.000364788 -0.000001732 -0.000104872 13 1 0.000476812 -0.000002733 -0.000157960 14 6 0.005399277 -0.000021517 -0.001767987 15 1 0.000477045 0.000000531 -0.000157903 16 1 0.000364679 0.000000192 -0.000104657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399277 RMS 0.001498372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44124 # 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 -0.637666 -1.501418 0.623404 2 6 0 -0.631360 1.504128 0.623094 3 6 0 -1.265377 0.736321 -0.268703 4 6 0 -1.268604 -0.731139 -0.268447 5 1 0 -0.633905 -2.580078 0.573407 6 1 0 -0.622846 2.582744 0.572732 7 1 0 -1.819844 1.190181 -1.095356 8 1 0 -1.825333 -1.182846 -1.094760 9 1 0 -0.088818 -1.111429 1.469785 10 1 0 -0.084514 1.112024 1.469793 11 6 0 1.808726 -0.667988 -0.371874 12 1 0 1.447028 -1.260438 -1.201650 13 1 0 2.170314 -1.267515 0.451658 14 6 0 1.811906 0.660470 -0.370984 15 1 0 2.176334 1.257151 0.453361 16 1 0 1.453090 1.255755 -1.199983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005552 0.000000 3 C 2.489447 1.336715 0.000000 4 C 1.336716 2.489446 1.467463 0.000000 5 H 1.079825 4.084508 3.479426 2.128411 0.000000 6 H 4.084503 1.079825 2.128412 3.479426 5.162833 7 H 3.405346 2.112848 1.093974 2.163127 4.290230 8 H 2.112848 3.405352 2.163128 1.093974 2.480834 9 H 1.081520 2.802209 2.796571 2.134939 1.804866 10 H 2.802218 1.081520 2.134937 2.796568 3.838873 11 C 2.769480 3.414977 3.381248 3.079715 3.242852 12 H 2.781159 3.910525 3.494936 2.919877 3.036866 13 H 2.822935 3.944714 4.042060 3.554210 3.098594 14 C 3.415109 2.769386 3.079917 3.381809 4.168335 15 H 3.944264 2.823642 3.554999 4.042512 4.757749 16 H 3.911266 2.780329 2.920129 3.496158 4.713180 6 7 8 9 10 6 H 0.000000 7 H 2.480837 0.000000 8 H 4.290241 2.373034 0.000000 9 H 3.838855 3.856658 3.097979 0.000000 10 H 1.804865 3.097978 3.856658 2.223457 0.000000 11 C 4.167983 4.140380 3.740859 2.681235 3.185049 12 H 4.711991 4.085252 3.275025 3.085059 3.887261 13 H 4.758245 4.935067 4.285297 2.482866 3.432645 14 C 3.242492 3.740979 4.141398 3.184464 2.681188 15 H 3.099493 4.286310 4.935950 3.431356 2.483069 16 H 3.035280 3.275262 4.087285 3.886991 3.084248 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080918 1.804611 0.000000 14 C 1.328462 2.124389 2.126575 0.000000 15 H 2.126572 3.099872 2.524674 1.080916 0.000000 16 H 2.124389 2.516201 3.099874 1.081828 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123664 2.9174489 1.9974184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364442247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762909996943E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-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=8.79D-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 -0.003410077 -0.000466314 0.001236334 2 6 -0.003409479 0.000481564 0.001236116 3 6 -0.001287914 0.000037748 0.000247942 4 6 -0.001287153 -0.000032255 0.000247399 5 1 -0.000429199 -0.000028023 0.000152953 6 1 -0.000429328 0.000029930 0.000152948 7 1 -0.000056021 -0.000019503 -0.000024627 8 1 -0.000055763 0.000019724 -0.000024760 9 1 -0.000264706 -0.000074872 0.000107125 10 1 -0.000264406 0.000076075 0.000107045 11 6 0.004700092 -0.000005940 -0.001493652 12 1 0.000319716 -0.000000863 -0.000087979 13 1 0.000427008 -0.000001641 -0.000138091 14 6 0.004700414 -0.000014817 -0.001492936 15 1 0.000427175 -0.000000331 -0.000138024 16 1 0.000319641 -0.000000481 -0.000087794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700414 RMS 0.001291534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70252 # 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 -0.651596 -1.503092 0.628517 2 6 0 -0.645289 1.505865 0.628207 3 6 0 -1.271039 0.736423 -0.267713 4 6 0 -1.274262 -0.731217 -0.267459 5 1 0 -0.654145 -2.581883 0.580703 6 1 0 -0.643091 2.584640 0.580028 7 1 0 -1.822909 1.189363 -1.096771 8 1 0 -1.828386 -1.182017 -1.096181 9 1 0 -0.101852 -1.114622 1.474867 10 1 0 -0.097536 1.115275 1.474872 11 6 0 1.828296 -0.667954 -0.377975 12 1 0 1.462549 -1.260583 -1.205816 13 1 0 2.191349 -1.267568 0.444824 14 6 0 1.831477 0.660350 -0.377081 15 1 0 2.197378 1.257108 0.446530 16 1 0 1.468607 1.255836 -1.204139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008964 0.000000 3 C 2.490455 1.336517 0.000000 4 C 1.336517 2.490454 1.467643 0.000000 5 H 1.079852 4.088033 3.480161 2.128118 0.000000 6 H 4.088029 1.079852 2.128119 3.480161 5.166535 7 H 3.405571 2.112465 1.094099 2.162730 4.289782 8 H 2.112465 3.405575 2.162731 1.094099 2.480001 9 H 1.081404 2.806975 2.798204 2.134770 1.804830 10 H 2.806982 1.081404 2.134769 2.798202 3.844259 11 C 2.803631 3.443328 3.404454 3.105170 3.277911 12 H 2.809484 3.931902 3.512915 2.941238 3.068856 13 H 2.858593 3.971407 4.063474 3.578475 3.137312 14 C 3.443452 2.803545 3.105375 3.405010 4.196158 15 H 3.970954 2.859307 3.579269 4.063927 4.784039 16 H 3.932630 2.808658 2.941487 3.514126 4.734958 6 7 8 9 10 6 H 0.000000 7 H 2.480004 0.000000 8 H 4.289791 2.371387 0.000000 9 H 3.844244 3.857940 3.097700 0.000000 10 H 1.804829 3.097700 3.857940 2.229901 0.000000 11 C 4.195818 4.159037 3.761835 2.712565 3.212752 12 H 4.733783 4.099800 3.293698 3.107204 3.907001 13 H 4.784542 4.952504 4.305843 2.518562 3.460916 14 C 3.277565 3.761960 4.160050 3.212164 2.712522 15 H 3.138220 4.306863 4.953389 3.459629 2.518776 16 H 3.067286 3.293937 4.101822 3.906723 3.106390 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080899 1.804386 0.000000 14 C 1.328309 2.124357 2.126477 0.000000 15 H 2.126474 3.099837 2.524684 1.080897 0.000000 16 H 2.124357 2.516427 3.099839 1.081805 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030786 2.8653247 1.9727221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218600017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756148976138E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=9.14D-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 -0.002868134 -0.000290414 0.001020676 2 6 -0.002868107 0.000303248 0.001020512 3 6 -0.001233119 0.000027465 0.000223535 4 6 -0.001232511 -0.000022207 0.000223153 5 1 -0.000341490 -0.000015988 0.000122969 6 1 -0.000341628 0.000017506 0.000122966 7 1 -0.000055658 -0.000012805 -0.000018149 8 1 -0.000055471 0.000013022 -0.000018244 9 1 -0.000236043 -0.000047700 0.000095322 10 1 -0.000235875 0.000048775 0.000095266 11 6 0.004075873 -0.000008036 -0.001251942 12 1 0.000277936 -0.000000157 -0.000072303 13 1 0.000380044 -0.000000837 -0.000120214 14 6 0.004076134 -0.000009946 -0.001251260 15 1 0.000380162 -0.000000917 -0.000120143 16 1 0.000277886 -0.000001009 -0.000072144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076134 RMS 0.001109630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334878 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96380 # 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 -0.665232 -1.504258 0.633427 2 6 0 -0.658925 1.507092 0.633116 3 6 0 -1.277317 0.736506 -0.266671 4 6 0 -1.280537 -0.731274 -0.266418 5 1 0 -0.672888 -2.583132 0.587558 6 1 0 -0.661840 2.585973 0.586882 7 1 0 -1.826482 1.188773 -1.098013 8 1 0 -1.831950 -1.181413 -1.097428 9 1 0 -0.115278 -1.116892 1.480027 10 1 0 -0.110955 1.117607 1.480029 11 6 0 1.848065 -0.667933 -0.383919 12 1 0 1.478194 -1.260715 -1.209792 13 1 0 2.213145 -1.267600 0.437928 14 6 0 1.851247 0.660242 -0.383022 15 1 0 2.219180 1.257039 0.439640 16 1 0 1.484250 1.255903 -1.208105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011357 0.000000 3 C 2.491154 1.336348 0.000000 4 C 1.336349 2.491153 1.467783 0.000000 5 H 1.079875 4.090502 3.480666 2.127885 0.000000 6 H 4.090498 1.079876 2.127885 3.480666 5.169117 7 H 3.405702 2.112185 1.094194 2.162449 4.289429 8 H 2.112184 3.405706 2.162450 1.094194 2.479399 9 H 1.081311 2.810356 2.799352 2.134620 1.804797 10 H 2.810362 1.081311 2.134619 2.799350 3.848083 11 C 2.837445 3.471324 3.428441 3.131449 3.311640 12 H 2.837436 3.952764 3.531460 2.963252 3.099421 13 H 2.894698 3.998225 4.086101 3.604104 3.175248 14 C 3.471440 2.837367 3.131655 3.428991 4.222885 15 H 3.997768 2.895418 3.604902 4.086554 4.809663 16 H 3.953480 2.836616 2.963498 3.532661 4.755611 6 7 8 9 10 6 H 0.000000 7 H 2.479402 0.000000 8 H 4.289436 2.370193 0.000000 9 H 3.848071 3.858835 3.097484 0.000000 10 H 1.804796 3.097484 3.858835 2.234503 0.000000 11 C 4.222557 4.178467 3.783553 2.744189 3.240403 12 H 4.754450 4.115018 3.313001 3.129691 3.926442 13 H 4.810172 4.971064 4.327533 2.555433 3.489502 14 C 3.311308 3.783682 4.179475 3.239811 2.744153 15 H 3.176165 4.328558 4.971950 3.488216 2.555656 16 H 3.097865 3.313242 4.117031 3.926156 3.128877 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 1.328179 2.124333 2.126383 0.000000 15 H 2.126380 3.099802 2.524648 1.080886 0.000000 16 H 2.124333 2.516626 3.099804 1.081786 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955636 2.8137830 1.9483116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0124775895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354396834E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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=9.39D-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 -0.002399130 -0.000160952 0.000834952 2 6 -0.002399495 0.000171695 0.000834833 3 6 -0.001166131 0.000019682 0.000199717 4 6 -0.001165657 -0.000014711 0.000199464 5 1 -0.000270448 -0.000007623 0.000098910 6 1 -0.000270586 0.000008825 0.000098906 7 1 -0.000056116 -0.000007697 -0.000012013 8 1 -0.000055991 0.000007915 -0.000012073 9 1 -0.000206561 -0.000027123 0.000082091 10 1 -0.000206495 0.000028067 0.000082057 11 6 0.003521915 -0.000009212 -0.001041450 12 1 0.000239618 0.000000460 -0.000057913 13 1 0.000336638 -0.000000209 -0.000104481 14 6 0.003522136 -0.000006311 -0.001040816 15 1 0.000336719 -0.000001344 -0.000104408 16 1 0.000239586 -0.000001462 -0.000057776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522136 RMS 0.000950682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22508 # 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 -0.678547 -1.504963 0.638102 2 6 0 -0.672243 1.507857 0.637790 3 6 0 -1.284210 0.736574 -0.265574 4 6 0 -1.287428 -0.731313 -0.265322 5 1 0 -0.690240 -2.583893 0.594005 6 1 0 -0.679199 2.586812 0.593330 7 1 0 -1.830695 1.188396 -1.099009 8 1 0 -1.836157 -1.181020 -1.098427 9 1 0 -0.128872 -1.118300 1.485112 10 1 0 -0.124547 1.119077 1.485112 11 6 0 1.868016 -0.667922 -0.389681 12 1 0 1.493857 -1.260834 -1.213508 13 1 0 2.235703 -1.267617 0.430977 14 6 0 1.871198 0.660143 -0.388781 15 1 0 2.241744 1.256953 0.432693 16 1 0 1.499910 1.255957 -1.211812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012827 0.000000 3 C 2.491575 1.336206 0.000000 4 C 1.336206 2.491574 1.467890 0.000000 5 H 1.079894 4.092024 3.480974 2.127706 0.000000 6 H 4.092021 1.079894 2.127707 3.480974 5.170717 7 H 3.405758 2.111998 1.094259 2.162280 4.289184 8 H 2.111997 3.405760 2.162280 1.094259 2.479014 9 H 1.081239 2.812455 2.800047 2.134486 1.804763 10 H 2.812460 1.081239 2.134486 2.800045 3.850463 11 C 2.870881 3.498946 3.453193 3.158529 3.344137 12 H 2.864856 3.973027 3.550475 2.985799 3.128557 13 H 2.931226 4.025193 4.109958 3.631102 3.212522 14 C 3.499053 2.870812 3.158738 3.453739 4.248600 15 H 4.024732 2.931951 3.631903 4.110411 4.834733 16 H 3.973731 2.864041 2.986043 3.551667 4.775163 6 7 8 9 10 6 H 0.000000 7 H 2.479016 0.000000 8 H 4.289190 2.369422 0.000000 9 H 3.850453 3.859369 3.097326 0.000000 10 H 1.804761 3.097326 3.859369 2.237381 0.000000 11 C 4.248283 4.198753 3.806112 2.775833 3.267800 12 H 4.774015 4.130918 3.332958 3.152160 3.945346 13 H 4.835250 4.990837 4.350473 2.593205 3.518279 14 C 3.343819 3.806244 4.199757 3.267202 2.775805 15 H 3.213446 4.351502 4.991724 3.516991 2.593439 16 H 3.127016 3.333200 4.132923 3.945051 3.151348 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804082 0.000000 14 C 1.328069 2.124315 2.126294 0.000000 15 H 2.126291 3.099768 2.524578 1.080882 0.000000 16 H 2.124314 2.516799 3.099770 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897156 2.7629318 1.9241790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084714191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400207972E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-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 -0.001997282 -0.000072666 0.000675453 2 6 -0.001997894 0.000081615 0.000675375 3 6 -0.001089694 0.000013781 0.000178361 4 6 -0.001089343 -0.000009138 0.000178216 5 1 -0.000213974 -0.000002173 0.000079361 6 1 -0.000214103 0.000003126 0.000079354 7 1 -0.000056949 -0.000004065 -0.000006446 8 1 -0.000056874 0.000004287 -0.000006480 9 1 -0.000177418 -0.000012774 0.000068450 10 1 -0.000177427 0.000013588 0.000068435 11 6 0.003033387 -0.000009885 -0.000859714 12 1 0.000204759 0.000001052 -0.000044740 13 1 0.000297223 0.000000346 -0.000090971 14 6 0.003033573 -0.000003472 -0.000859132 15 1 0.000297278 -0.000001714 -0.000090899 16 1 0.000204738 -0.000001908 -0.000044625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033573 RMS 0.000812518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48636 # 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 -0.691522 -1.505283 0.642504 2 6 0 -0.685223 1.508235 0.642192 3 6 0 -1.291708 0.736631 -0.264410 4 6 0 -1.294924 -0.731338 -0.264160 5 1 0 -0.706348 -2.584254 0.600049 6 1 0 -0.695316 2.587246 0.599372 7 1 0 -1.835678 1.188201 -1.099679 8 1 0 -1.841136 -1.180805 -1.099100 9 1 0 -0.142405 -1.118973 1.489967 10 1 0 -0.138082 1.119812 1.489967 11 6 0 1.888130 -0.667919 -0.395235 12 1 0 1.509405 -1.260941 -1.216881 13 1 0 2.259058 -1.267625 0.423957 14 6 0 1.891314 0.660051 -0.394331 15 1 0 2.265104 1.256853 0.425680 16 1 0 1.515457 1.256000 -1.215176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013525 0.000000 3 C 2.491766 1.336085 0.000000 4 C 1.336085 2.491765 1.467972 0.000000 5 H 1.079907 4.092760 3.481122 2.127575 0.000000 6 H 4.092758 1.079907 2.127576 3.481122 5.171511 7 H 3.405753 2.111891 1.094300 2.162207 4.289042 8 H 2.111891 3.405755 2.162207 1.094301 2.478814 9 H 1.081184 2.813467 2.800358 2.134367 1.804725 10 H 2.813470 1.081184 2.134366 2.800357 3.851621 11 C 2.903909 3.526194 3.478685 3.186383 3.375536 12 H 2.891556 3.992603 3.569836 3.008724 3.156256 13 H 2.968192 4.052384 4.135073 3.659494 3.249331 14 C 3.526292 2.903848 3.186592 3.479226 4.273424 15 H 4.051919 2.968923 3.660296 4.135526 4.859427 16 H 3.993296 2.890749 3.008966 3.571020 4.793643 6 7 8 9 10 6 H 0.000000 7 H 2.478816 0.000000 8 H 4.289046 2.369012 0.000000 9 H 3.851613 3.859598 3.097221 0.000000 10 H 1.804724 3.097221 3.859598 2.238790 0.000000 11 C 4.273118 4.219973 3.829609 2.807224 3.294769 12 H 4.792506 4.147483 3.353569 3.174218 3.963487 13 H 4.859951 5.011927 4.374795 2.631634 3.547184 14 C 3.375230 3.829743 4.220975 3.294164 2.807206 15 H 3.250262 4.375826 5.012817 3.545893 2.631880 16 H 3.154729 3.353810 4.149483 3.963181 3.173411 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126210 0.000000 15 H 2.126207 3.099738 2.524486 1.080883 0.000000 16 H 2.124301 2.516949 3.099740 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853733 2.7128766 1.9003010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097884581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173392082E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001655800 -0.000018591 0.000538874 2 6 -0.001656535 0.000026012 0.000538828 3 6 -0.001007237 0.000009275 0.000160410 4 6 -0.001006996 -0.000004983 0.000160355 5 1 -0.000169626 0.000000991 0.000063147 6 1 -0.000169741 -0.000000233 0.000063137 7 1 -0.000057738 -0.000001699 -0.000001627 8 1 -0.000057704 0.000001925 -0.000001638 9 1 -0.000149609 -0.000003804 0.000055257 10 1 -0.000149667 0.000004492 0.000055258 11 6 0.002605044 -0.000010375 -0.000704016 12 1 0.000173239 0.000001695 -0.000032614 13 1 0.000261951 0.000000921 -0.000079719 14 6 0.002605208 -0.000001081 -0.000703486 15 1 0.000261984 -0.000002125 -0.000079652 16 1 0.000173226 -0.000002419 -0.000032513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605208 RMS 0.000692924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261716 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74764 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704140 -1.505314 0.646589 2 6 0 -0.697848 1.508322 0.646277 3 6 0 -1.299796 0.736680 -0.263161 4 6 0 -1.303010 -0.731352 -0.262910 5 1 0 -0.721377 -2.584317 0.605655 6 1 0 -0.710355 2.587377 0.604977 7 1 0 -1.841556 1.188145 -1.099950 8 1 0 -1.847013 -1.180726 -1.099370 9 1 0 -0.155652 -1.119090 1.494447 10 1 0 -0.151336 1.119990 1.494447 11 6 0 1.908390 -0.667923 -0.400553 12 1 0 1.524675 -1.261037 -1.219808 13 1 0 2.283286 -1.267628 0.416840 14 6 0 1.911574 0.659966 -0.399644 15 1 0 2.289337 1.256745 0.418569 16 1 0 1.530725 1.256033 -1.218094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013642 0.000000 3 C 2.491784 1.335983 0.000000 4 C 1.335983 2.491783 1.468035 0.000000 5 H 1.079917 4.092908 3.481154 2.127482 0.000000 6 H 4.092907 1.079917 2.127483 3.481153 5.171706 7 H 3.405706 2.111845 1.094322 2.162207 4.288981 8 H 2.111845 3.405708 2.162207 1.094323 2.478757 9 H 1.081143 2.813656 2.800380 2.134262 1.804685 10 H 2.813659 1.081143 2.134262 2.800380 3.851856 11 C 2.936502 3.553079 3.504888 3.214973 3.405979 12 H 2.917315 4.011387 3.589384 3.031834 3.182474 13 H 3.005661 4.079914 4.161506 3.689332 3.285929 14 C 3.553168 2.936451 3.215184 3.505426 4.297492 15 H 4.079444 3.006396 3.690135 4.161958 4.883969 16 H 4.012070 2.916516 3.032074 3.590561 4.811062 6 7 8 9 10 6 H 0.000000 7 H 2.478758 0.000000 8 H 4.288985 2.368877 0.000000 9 H 3.851849 3.859598 3.097158 0.000000 10 H 1.804684 3.097158 3.859599 2.239084 0.000000 11 C 4.297196 4.242198 3.854135 2.838105 3.321164 12 H 4.809936 4.164657 3.374794 3.195438 3.980639 13 H 4.884501 5.034462 4.400661 2.670528 3.576219 14 C 3.405685 3.854269 4.243199 3.320549 2.838099 15 H 3.286865 4.401691 5.035354 3.574922 2.670787 16 H 3.180960 3.375033 4.166654 3.980321 3.194639 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 1.327894 2.124291 2.126132 0.000000 15 H 2.126130 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099714 1.081758 1.803929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823400 2.6637151 1.8766437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162084134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573744739E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.70D-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 -0.001367366 0.000009378 0.000422440 2 6 -0.001368129 -0.000003250 0.000422420 3 6 -0.000922328 0.000005814 0.000145845 4 6 -0.000922185 -0.000001884 0.000145864 5 1 -0.000134975 0.000002450 0.000049465 6 1 -0.000135073 -0.000001844 0.000049453 7 1 -0.000058183 -0.000000328 0.000002359 8 1 -0.000058183 0.000000557 0.000002367 9 1 -0.000123875 0.000000967 0.000043108 10 1 -0.000123964 -0.000000396 0.000043124 11 6 0.002231374 -0.000010949 -0.000571504 12 1 0.000144923 0.000002479 -0.000021261 13 1 0.000230758 0.000001632 -0.000070768 14 6 0.002231518 0.000001148 -0.000571027 15 1 0.000230776 -0.000002688 -0.000070707 16 1 0.000144913 -0.000003087 -0.000021176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231518 RMS 0.000589769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394193 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00892 # 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 -0.716386 -1.505158 0.650308 2 6 0 -0.710101 1.508221 0.649996 3 6 0 -1.308459 0.736722 -0.261802 4 6 0 -1.311671 -0.731358 -0.261551 5 1 0 -0.735483 -2.584189 0.610762 6 1 0 -0.724470 2.587312 0.610083 7 1 0 -1.848447 1.188182 -1.099751 8 1 0 -1.853905 -1.180736 -1.099169 9 1 0 -0.168401 -1.118847 1.498414 10 1 0 -0.164097 1.119807 1.498418 11 6 0 1.928776 -0.667933 -0.405605 12 1 0 1.539457 -1.261121 -1.222160 13 1 0 2.308511 -1.267630 0.409572 14 6 0 1.931961 0.659887 -0.404693 15 1 0 2.314566 1.256631 0.411308 16 1 0 1.545507 1.256057 -1.220436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013386 0.000000 3 C 2.491691 1.335896 0.000000 4 C 1.335896 2.491690 1.468084 0.000000 5 H 1.079925 4.092677 3.481109 2.127418 0.000000 6 H 4.092676 1.079925 2.127418 3.481109 5.171513 7 H 3.405635 2.111841 1.094332 2.162254 4.288978 8 H 2.111841 3.405636 2.162254 1.094332 2.478793 9 H 1.081114 2.813315 2.800220 2.134172 1.804643 10 H 2.813317 1.081113 2.134172 2.800220 3.851494 11 C 2.968633 3.579611 3.531773 3.244268 3.435595 12 H 2.941856 4.029235 3.608918 3.054890 3.207096 13 H 3.043744 4.107940 4.189349 3.720714 3.322605 14 C 3.579691 2.968591 3.244479 3.532309 4.320930 15 H 4.107465 3.044483 3.721517 4.189801 4.908613 16 H 4.029907 2.941066 3.055128 3.610090 4.827390 6 7 8 9 10 6 H 0.000000 7 H 2.478794 0.000000 8 H 4.288980 2.368924 0.000000 9 H 3.851489 3.859456 3.097126 0.000000 10 H 1.804641 3.097127 3.859457 2.238658 0.000000 11 C 4.320643 4.265491 3.879777 2.868234 3.346854 12 H 4.826273 4.182339 3.396541 3.215361 3.996556 13 H 4.909151 5.058593 4.428268 2.709762 3.605445 14 C 3.435311 3.879908 4.266494 3.346226 2.868243 15 H 3.323546 4.429295 5.059490 3.604139 2.710036 16 H 3.205594 3.396777 4.184336 3.996223 3.214572 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 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 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): 3.9804160 2.6155361 1.8531732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274792627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512898843E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.001124708 0.000019589 0.000323886 2 6 -0.001125444 -0.000014549 0.000323894 3 6 -0.000838203 0.000003163 0.000133926 4 6 -0.000838155 0.000000409 0.000134010 5 1 -0.000107850 0.000002756 0.000037871 6 1 -0.000107928 -0.000002272 0.000037855 7 1 -0.000058119 0.000000339 0.000005532 8 1 -0.000058149 -0.000000108 0.000005558 9 1 -0.000100671 0.000002834 0.000032304 10 1 -0.000100780 -0.000002368 0.000032334 11 6 0.001906870 -0.000011875 -0.000459335 12 1 0.000119688 0.000003535 -0.000010309 13 1 0.000203381 0.000002623 -0.000064218 14 6 0.001907002 0.000003510 -0.000458908 15 1 0.000203387 -0.000003546 -0.000064163 16 1 0.000119679 -0.000004040 -0.000010236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907002 RMS 0.000501099 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829279 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27019 # 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 -0.728236 -1.504909 0.653609 2 6 0 -0.721959 1.508026 0.653297 3 6 0 -1.317686 0.736761 -0.260310 4 6 0 -1.320899 -0.731357 -0.260057 5 1 0 -0.748791 -2.583965 0.615298 6 1 0 -0.737786 2.587148 0.614616 7 1 0 -1.856461 1.188268 -1.099017 8 1 0 -1.861925 -1.180790 -1.098430 9 1 0 -0.180449 -1.118430 1.501739 10 1 0 -0.176160 1.119445 1.501748 11 6 0 1.949265 -0.667948 -0.410358 12 1 0 1.553485 -1.261193 -1.223769 13 1 0 2.334910 -1.267635 0.402068 14 6 0 1.952451 0.659812 -0.409441 15 1 0 2.340968 1.256515 0.403812 16 1 0 1.559535 1.256072 -1.222035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012942 0.000000 3 C 2.491543 1.335821 0.000000 4 C 1.335822 2.491542 1.468121 0.000000 5 H 1.079931 4.092255 3.481027 2.127372 0.000000 6 H 4.092254 1.079931 2.127372 3.481027 5.171124 7 H 3.405554 2.111858 1.094334 2.162323 4.289004 8 H 2.111858 3.405554 2.162323 1.094334 2.478877 9 H 1.081093 2.812713 2.799975 2.134099 1.804600 10 H 2.812715 1.081093 2.134099 2.799975 3.850837 11 C 3.000257 3.605782 3.559310 3.274230 3.464476 12 H 2.964826 4.045936 3.628181 3.077588 3.229918 13 H 3.082602 4.136648 4.218744 3.753791 3.359673 14 C 3.605853 3.000225 3.274440 3.559844 4.343833 15 H 4.136167 3.083345 3.754590 4.219197 4.933621 16 H 4.046598 2.964046 3.077824 3.629349 4.842525 6 7 8 9 10 6 H 0.000000 7 H 2.478878 0.000000 8 H 4.289006 2.369065 0.000000 9 H 3.850833 3.859250 3.097116 0.000000 10 H 1.804599 3.097116 3.859251 2.237879 0.000000 11 C 4.343554 4.289912 3.906612 2.897366 3.371700 12 H 4.841416 4.200376 3.418655 3.233466 4.010930 13 H 4.934165 5.084517 4.457854 2.749285 3.634958 14 C 3.464202 3.906737 4.290920 3.371056 2.897394 15 H 3.360617 4.458874 5.085420 3.633641 2.749579 16 H 3.228426 3.418883 4.202376 4.010580 3.232693 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125999 0.000000 15 H 2.125997 3.099678 2.524158 1.080916 0.000000 16 H 2.124279 2.517273 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): 3.9794367 2.5684243 1.8298680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435007972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912993882E-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=1.38D-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=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921065 0.000019582 0.000241238 2 6 -0.000921744 -0.000015457 0.000241269 3 6 -0.000757481 0.000001186 0.000123668 4 6 -0.000757519 0.000002042 0.000123809 5 1 -0.000086455 0.000002415 0.000028152 6 1 -0.000086515 -0.000002025 0.000028132 7 1 -0.000057495 0.000000565 0.000008005 8 1 -0.000057552 -0.000000335 0.000008048 9 1 -0.000080207 0.000002995 0.000022897 10 1 -0.000080327 -0.000002622 0.000022941 11 6 0.001626249 -0.000013488 -0.000364792 12 1 0.000097483 0.000005059 0.000000770 13 1 0.000179393 0.000004105 -0.000060302 14 6 0.001626381 0.000006365 -0.000364413 15 1 0.000179385 -0.000004910 -0.000060255 16 1 0.000097469 -0.000005477 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626381 RMS 0.000425174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979091 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53146 # 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 -0.739654 -1.504640 0.656437 2 6 0 -0.733386 1.507807 0.656126 3 6 0 -1.327473 0.736796 -0.258669 4 6 0 -1.330687 -0.731351 -0.258414 5 1 0 -0.761383 -2.583716 0.619197 6 1 0 -0.750386 2.586955 0.618512 7 1 0 -1.865709 1.188371 -1.097686 8 1 0 -1.871184 -1.180855 -1.097089 9 1 0 -0.191595 -1.117978 1.504290 10 1 0 -0.187326 1.119045 1.504308 11 6 0 1.969825 -0.667967 -0.414771 12 1 0 1.566420 -1.261251 -1.224419 13 1 0 2.362720 -1.267645 0.394208 14 6 0 1.973012 0.659741 -0.413849 15 1 0 2.368780 1.256399 0.395960 16 1 0 1.572470 1.256078 -1.222676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012454 0.000000 3 C 2.491382 1.335757 0.000000 4 C 1.335757 2.491381 1.468150 0.000000 5 H 1.079937 4.091785 3.480934 2.127337 0.000000 6 H 4.091785 1.079937 2.127338 3.480934 5.170683 7 H 3.405474 2.111883 1.094334 2.162396 4.289039 8 H 2.111883 3.405474 2.162396 1.094334 2.478974 9 H 1.081079 2.812058 2.799720 2.134043 1.804560 10 H 2.812059 1.081079 2.134043 2.799720 3.850117 11 C 3.031300 3.631551 3.587464 3.304821 3.492661 12 H 2.985772 4.061187 3.646845 3.099546 3.250615 13 H 3.122443 4.166246 4.249888 3.788770 3.397452 14 C 3.631613 3.031279 3.305029 3.587997 4.366247 15 H 4.165759 3.123192 3.789566 4.250343 4.959258 16 H 4.061840 2.985002 3.099779 3.648012 4.856272 6 7 8 9 10 6 H 0.000000 7 H 2.478975 0.000000 8 H 4.289041 2.369232 0.000000 9 H 3.850114 3.859039 3.097120 0.000000 10 H 1.804559 3.097120 3.859040 2.237027 0.000000 11 C 4.365975 4.315517 3.934713 2.925242 3.395523 12 H 4.855170 4.218556 3.440901 3.249153 4.023355 13 H 4.959807 5.112472 4.489704 2.789123 3.664880 14 C 3.492395 3.934827 4.316533 3.394858 2.925294 15 H 3.398398 4.490714 5.113385 3.663547 2.789441 16 H 3.249133 3.441117 4.220565 4.022985 3.248400 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 2.524052 1.080937 0.000000 16 H 2.124276 2.517337 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): 3.9793049 2.5224691 1.8067314 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645079507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705309469E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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 -0.000750501 0.000015229 0.000172569 2 6 -0.000751124 -0.000011869 0.000172630 3 6 -0.000681989 -0.000000140 0.000114272 4 6 -0.000682122 0.000003045 0.000114472 5 1 -0.000069403 0.000001832 0.000020177 6 1 -0.000069443 -0.000001518 0.000020154 7 1 -0.000056328 0.000000548 0.000009961 8 1 -0.000056409 -0.000000321 0.000010023 9 1 -0.000062518 0.000002374 0.000014751 10 1 -0.000062649 -0.000002082 0.000014811 11 6 0.001384616 -0.000016276 -0.000285366 12 1 0.000078399 0.000007360 0.000012733 13 1 0.000158185 0.000006407 -0.000059491 14 6 0.001384750 0.000010222 -0.000285027 15 1 0.000158163 -0.000007104 -0.000059451 16 1 0.000078374 -0.000007708 0.000012783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384750 RMS 0.000360466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563563 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79272 # 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 -0.750588 -1.504392 0.658736 2 6 0 -0.744330 1.507609 0.658426 3 6 0 -1.337816 0.736829 -0.256873 4 6 0 -1.341033 -0.731340 -0.256614 5 1 0 -0.773296 -2.583486 0.622407 6 1 0 -0.762304 2.586779 0.621717 7 1 0 -1.876297 1.188468 -1.095699 8 1 0 -1.881790 -1.180910 -1.095087 9 1 0 -0.201634 -1.117575 1.505930 10 1 0 -0.197391 1.118691 1.505961 11 6 0 1.990405 -0.667990 -0.418793 12 1 0 1.577830 -1.261294 -1.223828 13 1 0 2.392239 -1.267663 0.385822 14 6 0 1.993593 0.659673 -0.417866 15 1 0 2.398302 1.256284 0.387583 16 1 0 1.583881 1.256075 -1.222074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012008 0.000000 3 C 2.491234 1.335702 0.000000 4 C 1.335702 2.491234 1.468172 0.000000 5 H 1.079944 4.091356 3.480849 2.127310 0.000000 6 H 4.091355 1.079944 2.127311 3.480848 5.170277 7 H 3.405402 2.111908 1.094335 2.162460 4.289072 8 H 2.111908 3.405402 2.162460 1.094335 2.479066 9 H 1.081072 2.811472 2.799500 2.134003 1.804523 10 H 2.811473 1.081071 2.134003 2.799500 3.849473 11 C 3.061646 3.656830 3.616184 3.335985 3.520123 12 H 3.004109 4.074571 3.664489 3.120274 3.268725 13 H 3.163524 4.196965 4.283031 3.825923 3.436273 14 C 3.656881 3.061637 3.336189 3.616718 4.388157 15 H 4.196470 3.164278 3.826713 4.283488 4.985781 16 H 4.075214 3.003351 3.120503 3.665658 4.868328 6 7 8 9 10 6 H 0.000000 7 H 2.479067 0.000000 8 H 4.289073 2.369385 0.000000 9 H 3.849471 3.858861 3.097132 0.000000 10 H 1.804521 3.097132 3.858862 2.236270 0.000000 11 C 4.387891 4.342352 3.964134 2.951562 3.418092 12 H 4.867230 4.236596 3.462947 3.261706 4.033297 13 H 4.986333 5.142751 4.524151 2.829372 3.695346 14 C 3.519863 3.964232 4.343382 3.417401 2.951647 15 H 3.437218 4.525144 5.143677 3.693992 2.829722 16 H 3.267250 3.463145 4.238620 4.032900 3.260979 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125902 0.000000 15 H 2.125900 3.099680 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099682 1.081808 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): 3.9800079 2.4777771 1.7837987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912149906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828993808E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=9.65D-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 -0.000608021 0.000010347 0.000115863 2 6 -0.000608596 -0.000007620 0.000115956 3 6 -0.000612825 -0.000000764 0.000105393 4 6 -0.000613051 0.000003368 0.000105654 5 1 -0.000055671 0.000001276 0.000013787 6 1 -0.000055694 -0.000001022 0.000013759 7 1 -0.000054661 0.000000404 0.000011637 8 1 -0.000054765 -0.000000180 0.000011723 9 1 -0.000047541 0.000001545 0.000007614 10 1 -0.000047679 -0.000001324 0.000007697 11 6 0.001177544 -0.000020995 -0.000218792 12 1 0.000062758 0.000010932 0.000026686 13 1 0.000138917 0.000010037 -0.000062623 14 6 0.001177692 0.000015855 -0.000218485 15 1 0.000138875 -0.000010630 -0.000062593 16 1 0.000062717 -0.000011229 0.000026725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177692 RMS 0.000305653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011455110 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.05396 # 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 -0.760963 -1.504185 0.660447 2 6 0 -0.754715 1.507448 0.660140 3 6 0 -1.348709 0.736860 -0.254924 4 6 0 -1.351932 -0.731325 -0.254659 5 1 0 -0.784516 -2.583294 0.624892 6 1 0 -0.773528 2.586637 0.624195 7 1 0 -1.888323 1.188553 -1.092997 8 1 0 -1.893843 -1.180946 -1.092364 9 1 0 -0.210353 -1.117256 1.506512 10 1 0 -0.206144 1.118413 1.506562 11 6 0 2.010930 -0.668015 -0.422363 12 1 0 1.587178 -1.261318 -1.221628 13 1 0 2.423825 -1.267692 0.376679 14 6 0 2.014119 0.659609 -0.421432 15 1 0 2.429890 1.256171 0.378449 16 1 0 1.593230 1.256062 -1.219864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011640 0.000000 3 C 2.491111 1.335655 0.000000 4 C 1.335655 2.491110 1.468189 0.000000 5 H 1.079951 4.091003 3.480777 2.127289 0.000000 6 H 4.091002 1.079951 2.127289 3.480777 5.169943 7 H 3.405340 2.111930 1.094338 2.162512 4.289098 8 H 2.111930 3.405340 2.162512 1.094338 2.479143 9 H 1.081070 2.811005 2.799332 2.133980 1.804490 10 H 2.811006 1.081069 2.133980 2.799332 3.848960 11 C 3.091124 3.681474 3.645392 3.367636 3.546767 12 H 3.019098 4.085533 3.680579 3.139153 3.283624 13 H 3.206139 4.229051 4.318468 3.865568 3.476474 14 C 3.681514 3.091128 3.367834 3.645930 4.409487 15 H 4.228550 3.206899 3.866349 4.318929 5.013445 16 H 4.086166 3.018353 3.139376 3.681753 4.878263 6 7 8 9 10 6 H 0.000000 7 H 2.479144 0.000000 8 H 4.289098 2.369505 0.000000 9 H 3.848958 3.858729 3.097152 0.000000 10 H 1.804489 3.097152 3.858730 2.235673 0.000000 11 C 4.409223 4.370442 3.994903 2.975983 3.439112 12 H 4.877166 4.254118 3.484346 3.270263 4.040067 13 H 5.013999 5.175684 4.561564 2.870200 3.726509 14 C 3.546512 3.994976 4.371494 3.438385 2.976109 15 H 3.477415 4.562531 5.176630 3.725126 2.870591 16 H 3.282153 3.484517 4.256164 4.039638 3.269571 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 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099705 1.081849 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): 3.9816148 2.4344903 1.7611428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249160633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229858370E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-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 -0.000489543 0.000006898 0.000069007 2 6 -0.000490095 -0.000004694 0.000069142 3 6 -0.000550459 -0.000000559 0.000097158 4 6 -0.000550790 0.000002884 0.000097492 5 1 -0.000044534 0.000000883 0.000008761 6 1 -0.000044539 -0.000000675 0.000008725 7 1 -0.000052525 0.000000165 0.000013305 8 1 -0.000052651 0.000000057 0.000013424 9 1 -0.000035162 0.000000760 0.000001166 10 1 -0.000035310 -0.000000601 0.000001283 11 6 0.001001124 -0.000028796 -0.000163069 12 1 0.000051272 0.000016538 0.000044245 13 1 0.000120389 0.000015785 -0.000071069 14 6 0.001001299 0.000024435 -0.000162790 15 1 0.000120318 -0.000016269 -0.000071051 16 1 0.000051205 -0.000016810 0.000044272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001299 RMS 0.000259646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020484785 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31518 # 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 -0.770683 -1.504019 0.661506 2 6 0 -0.764448 1.507326 0.661203 3 6 0 -1.360130 0.736891 -0.252834 4 6 0 -1.363362 -0.731307 -0.252561 5 1 0 -0.794992 -2.583141 0.626619 6 1 0 -0.784002 2.586532 0.625913 7 1 0 -1.901859 1.188624 -1.089527 8 1 0 -1.907419 -1.180962 -1.088863 9 1 0 -0.217528 -1.117018 1.505883 10 1 0 -0.213365 1.118210 1.505961 11 6 0 2.031287 -0.668043 -0.425409 12 1 0 1.593823 -1.261321 -1.217355 13 1 0 2.457867 -1.267734 0.366470 14 6 0 2.034477 0.659548 -0.424472 15 1 0 2.463934 1.256062 0.368249 16 1 0 1.599876 1.256038 -1.215582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011351 0.000000 3 C 2.491012 1.335616 0.000000 4 C 1.335616 2.491012 1.468202 0.000000 5 H 1.079960 4.090727 3.480723 2.127273 0.000000 6 H 4.090727 1.079960 2.127273 3.480722 5.169685 7 H 3.405291 2.111949 1.094344 2.162551 4.289117 8 H 2.111949 3.405290 2.162551 1.094344 2.479210 9 H 1.081075 2.810656 2.799215 2.133971 1.804463 10 H 2.810657 1.081074 2.133972 2.799215 3.848575 11 C 3.119500 3.705279 3.674960 3.399636 3.572425 12 H 3.029837 4.093388 3.694454 3.155421 3.294524 13 H 3.250602 4.262761 4.356507 3.908035 3.518390 14 C 3.705307 3.119519 3.399824 3.675506 4.430093 15 H 4.262252 3.251370 3.908804 4.356975 5.042503 16 H 4.094011 3.029108 3.155635 3.695636 4.885529 6 7 8 9 10 6 H 0.000000 7 H 2.479210 0.000000 8 H 4.289117 2.369593 0.000000 9 H 3.848574 3.858641 3.097181 0.000000 10 H 1.804461 3.097181 3.858643 2.235232 0.000000 11 C 4.429830 4.399762 4.026992 2.998106 3.458230 12 H 4.884430 4.270639 3.504520 3.273812 4.042839 13 H 5.043053 5.211605 4.602309 2.911823 3.758543 14 C 3.572171 4.027029 4.400845 3.457455 2.998289 15 H 3.519322 4.603238 5.212580 3.757121 2.912270 16 H 3.293052 3.504651 4.272721 4.042367 3.273169 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 1.327596 2.124283 2.125856 0.000000 15 H 2.125854 3.099750 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 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): 3.9842581 2.3928062 1.7388773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675566053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859196383E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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 -0.000391778 0.000005598 0.000029929 2 6 -0.000392323 -0.000003809 0.000030118 3 6 -0.000494959 0.000000624 0.000090000 4 6 -0.000495405 0.000001439 0.000090424 5 1 -0.000035484 0.000000688 0.000004839 6 1 -0.000035479 -0.000000518 0.000004798 7 1 -0.000049943 -0.000000190 0.000015252 8 1 -0.000050083 0.000000413 0.000015420 9 1 -0.000025264 0.000000053 -0.000004933 10 1 -0.000025413 0.000000051 -0.000004768 11 6 0.000851961 -0.000041370 -0.000116474 12 1 0.000045231 0.000025298 0.000067630 13 1 0.000100871 0.000024794 -0.000086833 14 6 0.000852188 0.000037663 -0.000116213 15 1 0.000100758 -0.000025154 -0.000086829 16 1 0.000045121 -0.000025579 0.000067639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852188 RMS 0.000221677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036661335 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57637 # 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 -0.779633 -1.503888 0.661850 2 6 0 -0.773412 1.507235 0.661551 3 6 0 -1.372027 0.736921 -0.250622 4 6 0 -1.375272 -0.731287 -0.250338 5 1 0 -0.804639 -2.583022 0.627559 6 1 0 -0.793644 2.586456 0.626841 7 1 0 -1.916928 1.188685 -1.085248 8 1 0 -1.922546 -1.180960 -1.084541 9 1 0 -0.222945 -1.116847 1.503899 10 1 0 -0.218842 1.118065 1.504015 11 6 0 2.051316 -0.668073 -0.427850 12 1 0 1.597059 -1.261298 -1.210451 13 1 0 2.494724 -1.267790 0.354806 14 6 0 2.054507 0.659491 -0.426909 15 1 0 2.500793 1.255956 0.356595 16 1 0 1.603113 1.256001 -1.208668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011129 0.000000 3 C 2.490935 1.335584 0.000000 4 C 1.335584 2.490935 1.468211 0.000000 5 H 1.079969 4.090517 3.480682 2.127263 0.000000 6 H 4.090517 1.079969 2.127263 3.480682 5.169489 7 H 3.405251 2.111968 1.094353 2.162581 4.289134 8 H 2.111968 3.405251 2.162581 1.094353 2.479269 9 H 1.081087 2.810403 2.799141 2.133978 1.804442 10 H 2.810404 1.081086 2.133978 2.799141 3.848296 11 C 3.146475 3.727982 3.704685 3.431765 3.596860 12 H 3.035297 4.097352 3.705350 3.168198 3.300513 13 H 3.297186 4.298322 4.397405 3.953594 3.562307 14 C 3.727995 3.146513 3.431939 3.705242 4.449776 15 H 4.297804 3.297963 3.954345 4.397884 5.073171 16 H 4.097963 3.034586 3.168399 3.706546 4.889489 6 7 8 9 10 6 H 0.000000 7 H 2.479270 0.000000 8 H 4.289134 2.369652 0.000000 9 H 3.848295 3.858592 3.097220 0.000000 10 H 1.804440 3.097220 3.858594 2.234916 0.000000 11 C 4.449509 4.430201 4.060280 3.017501 3.475055 12 H 4.888385 4.285580 3.522772 3.271234 4.040692 13 H 5.073714 5.250781 4.646669 2.954475 3.791626 14 C 3.596602 4.060265 4.431330 3.474216 3.017759 15 H 3.563226 4.647547 5.251796 3.790152 2.954996 16 H 3.299037 3.522847 4.287710 4.040162 3.270657 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081121 1.804404 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099829 1.082002 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): 3.9881051 2.3529935 1.7171606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217661950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672693765E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312071 0.000006528 -0.000003214 2 6 -0.000312640 -0.000005059 -0.000002949 3 6 -0.000446161 0.000002953 0.000084432 4 6 -0.000446733 -0.000001142 0.000084971 5 1 -0.000028162 0.000000683 0.000001780 6 1 -0.000028143 -0.000000540 0.000001727 7 1 -0.000046910 -0.000000700 0.000017731 8 1 -0.000047059 0.000000931 0.000017971 9 1 -0.000017726 -0.000000641 -0.000010999 10 1 -0.000017872 0.000000694 -0.000010759 11 6 0.000727149 -0.000060864 -0.000077567 12 1 0.000046637 0.000038642 0.000099487 13 1 0.000077975 0.000038529 -0.000112378 14 6 0.000727458 0.000057705 -0.000077311 15 1 0.000077797 -0.000038735 -0.000112395 16 1 0.000046461 -0.000038982 0.000099474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727458 RMS 0.000191497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064397475 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83752 # 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 -0.787692 -1.503784 0.661425 2 6 0 -0.781488 1.507167 0.661134 3 6 0 -1.384299 0.736950 -0.248317 4 6 0 -1.387563 -0.731264 -0.248017 5 1 0 -0.813360 -2.582930 0.627689 6 1 0 -0.802353 2.586402 0.626956 7 1 0 -1.933461 1.188739 -1.080147 8 1 0 -1.939160 -1.180945 -1.079379 9 1 0 -0.226428 -1.116725 1.500449 10 1 0 -0.222406 1.117962 1.500621 11 6 0 2.070803 -0.668103 -0.429612 12 1 0 1.596223 -1.261245 -1.200300 13 1 0 2.534615 -1.267861 0.341230 14 6 0 2.073995 0.659436 -0.428665 15 1 0 2.540685 1.255856 0.343029 16 1 0 1.602278 1.255950 -1.198507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010957 0.000000 3 C 2.490875 1.335558 0.000000 4 C 1.335559 2.490875 1.468218 0.000000 5 H 1.079978 4.090358 3.480655 2.127260 0.000000 6 H 4.090358 1.079978 2.127260 3.480655 5.169344 7 H 3.405222 2.111989 1.094364 2.162604 4.289150 8 H 2.111990 3.405222 2.162604 1.094364 2.479328 9 H 1.081107 2.810222 2.799100 2.133998 1.804426 10 H 2.810222 1.081106 2.133998 2.799100 3.848095 11 C 3.171706 3.749279 3.734270 3.463707 3.619785 12 H 3.034451 4.096651 3.712488 3.176587 3.300680 13 H 3.346029 4.335858 4.441252 4.002329 3.608380 14 C 3.749276 3.171765 3.463860 3.734845 4.468293 15 H 4.335329 3.346817 4.003055 4.441747 5.105578 16 H 4.097247 3.033763 3.176769 3.713705 4.889509 6 7 8 9 10 6 H 0.000000 7 H 2.479328 0.000000 8 H 4.289150 2.369690 0.000000 9 H 3.848094 3.858574 3.097271 0.000000 10 H 1.804424 3.097270 3.858576 2.234690 0.000000 11 C 4.468016 4.461523 4.094510 3.033755 3.489217 12 H 4.888396 4.298317 3.538362 3.261440 4.032742 13 H 5.106109 5.293288 4.694715 2.998332 3.825899 14 C 3.619518 4.094422 4.462717 3.488291 3.034114 15 H 3.609276 4.695521 5.294360 3.824353 2.998951 16 H 3.299192 3.538358 4.300515 4.032136 3.260952 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125883 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099947 1.082129 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933217 2.3153843 1.6961920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907402602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629679636E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248237 0.000009480 -0.000031816 2 6 -0.000248855 -0.000008233 -0.000031446 3 6 -0.000403797 0.000006443 0.000080782 4 6 -0.000404516 -0.000004889 0.000081478 5 1 -0.000022289 0.000000836 -0.000000621 6 1 -0.000022260 -0.000000712 -0.000000689 7 1 -0.000043456 -0.000001389 0.000020867 8 1 -0.000043603 0.000001638 0.000021220 9 1 -0.000012398 -0.000001385 -0.000017209 10 1 -0.000012528 0.000001386 -0.000016851 11 6 0.000624171 -0.000089349 -0.000045200 12 1 0.000058015 0.000057953 0.000142010 13 1 0.000048836 0.000058398 -0.000149757 14 6 0.000624605 0.000086638 -0.000044934 15 1 0.000048565 -0.000058400 -0.000149803 16 1 0.000057746 -0.000058416 0.000141968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624605 RMS 0.000169662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106070291 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09863 # 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 -0.794760 -1.503702 0.660212 2 6 0 -0.788578 1.507117 0.659934 3 6 0 -1.396791 0.736980 -0.245953 4 6 0 -1.400084 -0.731240 -0.245631 5 1 0 -0.821073 -2.582859 0.627013 6 1 0 -0.810046 2.586366 0.626258 7 1 0 -1.951260 1.188787 -1.074263 8 1 0 -1.957072 -1.180918 -1.073410 9 1 0 -0.227906 -1.116640 1.495505 10 1 0 -0.223994 1.117886 1.495754 11 6 0 2.089513 -0.668133 -0.430644 12 1 0 1.590892 -1.261158 -1.186332 13 1 0 2.577471 -1.267948 0.325275 14 6 0 2.092705 0.659385 -0.429693 15 1 0 2.583541 1.255761 0.327082 16 1 0 1.596947 1.255883 -1.184531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010825 0.000000 3 C 2.490829 1.335539 0.000000 4 C 1.335540 2.490829 1.468224 0.000000 5 H 1.079988 4.090237 3.480639 2.127264 0.000000 6 H 4.090237 1.079988 2.127264 3.480639 5.169236 7 H 3.405201 2.112013 1.094377 2.162621 4.289169 8 H 2.112014 3.405201 2.162622 1.094378 2.479389 9 H 1.081136 2.810095 2.799085 2.134031 1.804417 10 H 2.810094 1.081134 2.134031 2.799086 3.847951 11 C 3.194867 3.768883 3.763346 3.495068 3.640923 12 H 3.026530 4.090712 3.715255 3.179884 3.294341 13 H 3.397014 4.375302 4.487850 4.054002 3.656519 14 C 3.768858 3.194953 3.495192 3.763946 4.485406 15 H 4.374760 3.397816 4.054695 4.488367 5.139684 16 H 4.091289 3.025871 3.180040 3.716501 4.885125 6 7 8 9 10 6 H 0.000000 7 H 2.479388 0.000000 8 H 4.289169 2.369713 0.000000 9 H 3.847951 3.858581 3.097333 0.000000 10 H 1.804415 3.097331 3.858583 2.234529 0.000000 11 C 4.485114 4.493355 4.129279 3.046579 3.500456 12 H 4.883997 4.308321 3.550667 3.243634 4.018364 13 H 5.140194 5.338881 4.746153 3.043431 3.861403 14 C 3.640639 4.129090 4.494639 3.499413 3.047075 15 H 3.657383 4.746859 5.340033 3.859758 3.044184 16 H 3.292834 3.550554 4.310614 4.017654 3.243269 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081340 1.805087 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100106 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100107 1.082296 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000260 2.2803168 1.6761859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777735825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693093525E-01 A.U. after 11 cycles NFock= 10 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-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 -0.000198331 0.000013965 -0.000056633 2 6 -0.000199029 -0.000012840 -0.000056111 3 6 -0.000367558 0.000010870 0.000079004 4 6 -0.000368463 -0.000009587 0.000079923 5 1 -0.000017659 0.000001101 -0.000002507 6 1 -0.000017616 -0.000000988 -0.000002598 7 1 -0.000039699 -0.000002221 0.000024539 8 1 -0.000039829 0.000002505 0.000025062 9 1 -0.000009014 -0.000002187 -0.000023471 10 1 -0.000009116 0.000002132 -0.000022942 11 6 0.000540735 -0.000127497 -0.000018525 12 1 0.000081510 0.000083679 0.000195104 13 1 0.000011004 0.000084855 -0.000198774 14 6 0.000541339 0.000125147 -0.000018236 15 1 0.000010610 -0.000084593 -0.000198857 16 1 0.000081116 -0.000084339 0.000195024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541339 RMS 0.000157505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169527634 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35971 # 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 -0.800805 -1.503638 0.658249 2 6 0 -0.794650 1.507080 0.657987 3 6 0 -1.409318 0.737009 -0.243567 4 6 0 -1.412650 -0.731216 -0.243215 5 1 0 -0.827754 -2.582806 0.625581 6 1 0 -0.816696 2.586343 0.624797 7 1 0 -1.970000 1.188832 -1.067695 8 1 0 -1.975969 -1.180884 -1.066724 9 1 0 -0.227467 -1.116584 1.489156 10 1 0 -0.223705 1.117832 1.489512 11 6 0 2.107240 -0.668163 -0.430953 12 1 0 1.581101 -1.261039 -1.168162 13 1 0 2.622832 -1.268048 0.306549 14 6 0 2.110432 0.659338 -0.429998 15 1 0 2.628902 1.255673 0.308364 16 1 0 1.587155 1.255796 -1.166353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010724 0.000000 3 C 2.490795 1.335525 0.000000 4 C 1.335525 2.490795 1.468229 0.000000 5 H 1.079999 4.090148 3.480633 2.127274 0.000000 6 H 4.090148 1.079999 2.127274 3.480633 5.169161 7 H 3.405186 2.112039 1.094392 2.162635 4.289191 8 H 2.112040 3.405186 2.162636 1.094393 2.479451 9 H 1.081171 2.810009 2.799091 2.134075 1.804414 10 H 2.810008 1.081169 2.134074 2.799091 3.847853 11 C 3.215759 3.786613 3.791544 3.525457 3.660097 12 H 3.011329 4.079399 3.713445 3.177858 3.281335 13 H 3.449708 4.416337 4.536642 4.107985 3.706334 14 C 3.786561 3.215880 3.525540 3.792181 4.500964 15 H 4.415779 3.450529 4.108633 4.537192 5.175231 16 H 4.079951 3.010707 3.177975 3.714732 4.876236 6 7 8 9 10 6 H 0.000000 7 H 2.479450 0.000000 8 H 4.289191 2.369724 0.000000 9 H 3.847854 3.858607 3.097404 0.000000 10 H 1.804411 3.097401 3.858610 2.234419 0.000000 11 C 4.500646 4.525236 4.164095 3.055938 3.508741 12 H 4.875087 4.315354 3.559418 3.217627 3.997446 13 H 5.175709 5.386920 4.800255 3.089613 3.898025 14 C 3.659785 4.163766 4.526645 3.507538 3.056621 15 H 3.707150 4.800823 5.388183 3.896244 3.090546 16 H 3.279798 3.559153 4.317776 3.996595 3.217432 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125999 0.000000 15 H 2.125998 3.100299 2.523730 1.081483 0.000000 16 H 2.124363 2.516843 3.100300 1.082498 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082415 2.2480205 1.6573151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853490079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830458235E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-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 -0.000160500 0.000019151 -0.000077659 2 6 -0.000161305 -0.000018043 -0.000076928 3 6 -0.000337091 0.000015626 0.000078576 4 6 -0.000338216 -0.000014652 0.000079806 5 1 -0.000014077 0.000001414 -0.000003983 6 1 -0.000014028 -0.000001299 -0.000004105 7 1 -0.000035878 -0.000003089 0.000028302 8 1 -0.000035965 0.000003431 0.000029065 9 1 -0.000007193 -0.000002986 -0.000029348 10 1 -0.000007234 0.000002862 -0.000028574 11 6 0.000474612 -0.000172976 0.000002999 12 1 0.000117236 0.000114251 0.000254417 13 1 -0.000035966 0.000116316 -0.000255032 14 6 0.000475418 0.000170909 0.000003326 15 1 -0.000036507 -0.000115735 -0.000255156 16 1 0.000116695 -0.000115179 0.000254294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475418 RMS 0.000155799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248222775 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62082 # 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 -0.805894 -1.503589 0.655636 2 6 0 -0.799775 1.507054 0.655397 3 6 0 -1.421706 0.737038 -0.241192 4 6 0 -1.425090 -0.731192 -0.240800 5 1 0 -0.833473 -2.582769 0.623495 6 1 0 -0.822372 2.586332 0.622673 7 1 0 -1.989285 1.188875 -1.060598 8 1 0 -1.995463 -1.180844 -1.059469 9 1 0 -0.225394 -1.116555 1.481616 10 1 0 -0.221828 1.117796 1.482118 11 6 0 2.123895 -0.668191 -0.430609 12 1 0 1.567469 -1.260887 -1.145716 13 1 0 2.669892 -1.268159 0.284830 14 6 0 2.127087 0.659293 -0.429650 15 1 0 2.675961 1.255594 0.286652 16 1 0 1.573521 1.255690 -1.143901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010649 0.000000 3 C 2.490770 1.335513 0.000000 4 C 1.335514 2.490770 1.468234 0.000000 5 H 1.080010 4.090086 3.480635 2.127287 0.000000 6 H 4.090087 1.080010 2.127288 3.480635 5.169112 7 H 3.405177 2.112063 1.094408 2.162647 4.289215 8 H 2.112066 3.405177 2.162648 1.094409 2.479512 9 H 1.081211 2.809960 2.799114 2.134125 1.804415 10 H 2.809958 1.081208 2.134123 2.799114 3.847794 11 C 3.234421 3.802492 3.818616 3.554615 3.677331 12 H 2.989418 4.063170 3.707429 3.170940 3.262208 13 H 3.503429 4.458443 4.586795 4.163352 3.757188 14 C 3.802404 3.234586 3.554643 3.819303 4.514974 15 H 4.457864 3.504275 4.163940 4.587390 5.211777 16 H 4.063689 2.988845 3.171004 3.708768 4.863237 6 7 8 9 10 6 H 0.000000 7 H 2.479511 0.000000 8 H 4.289214 2.369727 0.000000 9 H 3.847796 3.858648 3.097481 0.000000 10 H 1.804410 3.097476 3.858651 2.234354 0.000000 11 C 4.514622 4.556734 4.198498 3.062155 3.514355 12 H 4.862060 4.319614 3.564874 3.184033 3.970545 13 H 5.212212 5.436462 4.855955 3.136553 3.935521 14 C 3.676978 4.197983 4.558310 3.512939 3.063084 15 H 3.757939 4.856341 5.437874 3.933560 3.137724 16 H 3.260628 3.564406 4.322207 3.969506 3.184065 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806060 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126073 3.100502 2.523761 1.081631 0.000000 16 H 2.124385 2.516584 3.100502 1.082718 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178662 2.2184867 1.6396400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140683069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015714862E-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=1.52D-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 -0.000132947 0.000023982 -0.000094281 2 6 -0.000133888 -0.000022800 -0.000093282 3 6 -0.000311871 0.000019908 0.000078644 4 6 -0.000313248 -0.000019273 0.000080270 5 1 -0.000011417 0.000001694 -0.000005092 6 1 -0.000011360 -0.000001571 -0.000005253 7 1 -0.000032306 -0.000003843 0.000031518 8 1 -0.000032335 0.000004265 0.000032585 9 1 -0.000006418 -0.000003667 -0.000034172 10 1 -0.000006379 0.000003463 -0.000033090 11 6 0.000423556 -0.000220178 0.000019647 12 1 0.000162091 0.000145896 0.000311454 13 1 -0.000089376 0.000148976 -0.000310045 14 6 0.000424569 0.000218327 0.000020022 15 1 -0.000090068 -0.000148046 -0.000310213 16 1 0.000161398 -0.000147133 0.000311290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424569 RMS 0.000162549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333033899 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.88196 # 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 -0.810203 -1.503554 0.652522 2 6 0 -0.804129 1.507038 0.652315 3 6 0 -1.433844 0.737067 -0.238848 4 6 0 -1.437297 -0.731169 -0.238402 5 1 0 -0.838403 -2.582746 0.620903 6 1 0 -0.827244 2.586331 0.620032 7 1 0 -2.008740 1.188915 -1.053151 8 1 0 -2.015193 -1.180800 -1.051810 9 1 0 -0.222118 -1.116550 1.473189 10 1 0 -0.218808 1.117779 1.473885 11 6 0 2.139552 -0.668217 -0.429745 12 1 0 1.551128 -1.260709 -1.119280 13 1 0 2.717670 -1.268276 0.260124 14 6 0 2.142743 0.659252 -0.428782 15 1 0 2.723737 1.255523 0.261955 16 1 0 1.557177 1.255563 -1.117457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010598 0.000000 3 C 2.490753 1.335503 0.000000 4 C 1.335504 2.490753 1.468240 0.000000 5 H 1.080023 4.090048 3.480643 2.127303 0.000000 6 H 4.090050 1.080023 2.127303 3.480643 5.169089 7 H 3.405172 2.112085 1.094422 2.162656 4.289238 8 H 2.112089 3.405172 2.162657 1.094425 2.479568 9 H 1.081254 2.809945 2.799151 2.134180 1.804419 10 H 2.809942 1.081250 2.134177 2.799152 3.847773 11 C 3.251175 3.816785 3.844532 3.582517 3.692898 12 H 2.962117 4.043044 3.698151 3.160229 3.238190 13 H 3.557418 4.501028 4.637397 4.219096 3.808365 14 C 3.816652 3.251395 3.582472 3.845283 4.527650 15 H 4.500419 3.558297 4.219606 4.638050 5.248808 16 H 4.043518 2.961604 3.160221 3.699557 4.846990 6 7 8 9 10 6 H 0.000000 7 H 2.479566 0.000000 8 H 4.289237 2.369724 0.000000 9 H 3.847777 3.858702 3.097559 0.000000 10 H 1.804413 3.097552 3.858705 2.234332 0.000000 11 C 4.527250 4.587581 4.232211 3.065884 3.517876 12 H 4.845779 4.321769 3.567854 3.144213 3.938830 13 H 5.249186 5.486478 4.912110 3.183850 3.973585 14 C 3.692488 4.231452 4.589377 3.516182 3.067134 15 H 3.809033 4.912258 5.488087 3.971383 3.185328 16 H 3.236553 3.567120 4.324582 3.937545 3.144545 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806553 0.000000 14 C 1.327473 2.124393 2.126147 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286817 2.1914025 1.6230655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620154045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231197372E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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 -0.000114113 0.000027603 -0.000105685 2 6 -0.000115217 -0.000026259 -0.000104353 3 6 -0.000291068 0.000023028 0.000078382 4 6 -0.000292746 -0.000022769 0.000080508 5 1 -0.000009557 0.000001886 -0.000005847 6 1 -0.000009488 -0.000001747 -0.000006059 7 1 -0.000029200 -0.000004358 0.000033616 8 1 -0.000029157 0.000004881 0.000035062 9 1 -0.000006279 -0.000004136 -0.000037370 10 1 -0.000006145 0.000003841 -0.000035911 11 6 0.000385352 -0.000262047 0.000031460 12 1 0.000210220 0.000173845 0.000356544 13 1 -0.000143853 0.000178051 -0.000354196 14 6 0.000386531 0.000260358 0.000031887 15 1 -0.000144676 -0.000176778 -0.000354395 16 1 0.000209396 -0.000175397 0.000356357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386531 RMS 0.000172976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420035603 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 -0.810153 -1.503552 0.652574 2 6 0 -0.804078 1.507036 0.652367 3 6 0 -1.433479 0.737067 -0.238973 4 6 0 -1.436930 -0.731170 -0.238527 5 1 0 -0.838324 -2.582744 0.620943 6 1 0 -0.827167 2.586330 0.620073 7 1 0 -2.008072 1.188915 -1.053441 8 1 0 -2.014516 -1.180804 -1.052104 9 1 0 -0.222405 -1.116548 1.473432 10 1 0 -0.219086 1.117777 1.474125 11 6 0 2.139162 -0.668217 -0.429681 12 1 0 1.549778 -1.260686 -1.117218 13 1 0 2.718243 -1.268267 0.258177 14 6 0 2.142353 0.659253 -0.428718 15 1 0 2.724309 1.255514 0.260007 16 1 0 1.555827 1.255544 -1.115395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010594 0.000000 3 C 2.490735 1.335472 0.000000 4 C 1.335472 2.490735 1.468241 0.000000 5 H 1.080024 4.090045 3.480634 2.127286 0.000000 6 H 4.090046 1.080024 2.127286 3.480634 5.169087 7 H 3.405125 2.112009 1.094387 2.162641 4.289206 8 H 2.112009 3.405123 2.162640 1.094387 2.479506 9 H 1.081216 2.809926 2.799092 2.134102 1.804391 10 H 2.809924 1.081214 2.134102 2.799094 3.847757 11 C 3.250772 3.816441 3.843821 3.581751 3.692513 12 H 2.959801 4.041331 3.696235 3.157992 3.236058 13 H 3.558158 4.501604 4.637382 4.219082 3.809017 14 C 3.816309 3.250990 3.581708 3.844570 4.527336 15 H 4.500997 3.559034 4.219593 4.638034 5.249272 16 H 4.041805 2.959288 3.157988 3.697638 4.845543 6 7 8 9 10 6 H 0.000000 7 H 2.479506 0.000000 8 H 4.289204 2.369728 0.000000 9 H 3.847760 3.858607 3.097438 0.000000 10 H 1.804387 3.097437 3.858610 2.234327 0.000000 11 C 4.526938 4.586673 4.231217 3.065915 3.517895 12 H 4.844335 4.320059 3.565784 3.142113 3.937134 13 H 5.249649 5.485995 4.911567 3.185478 3.974876 14 C 3.692104 4.230466 4.588461 3.516208 3.067157 15 H 3.809685 4.911722 5.487599 3.972681 3.186946 16 H 3.234425 3.565060 4.322863 3.935855 3.142437 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123993 2.125750 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288877 2.1921788 1.6234608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733180975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216358017E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103306 0.000000767 -0.000084175 2 6 -0.000104587 -0.000000297 -0.000083250 3 6 -0.000305517 0.000000783 0.000058771 4 6 -0.000307504 0.000000534 0.000060339 5 1 -0.000009972 0.000000035 -0.000005973 6 1 -0.000009830 0.000000009 -0.000006093 7 1 -0.000041414 0.000000069 0.000016117 8 1 -0.000042072 0.000000110 0.000016636 9 1 0.000007631 -0.000000035 -0.000018697 10 1 0.000007017 0.000000007 -0.000018222 11 6 0.000389145 -0.000001166 0.000027639 12 1 -0.000037591 0.000000825 0.000063622 13 1 0.000103253 0.000000159 -0.000059058 14 6 0.000389106 -0.000000529 0.000027746 15 1 0.000103243 -0.000000558 -0.000059040 16 1 -0.000037603 -0.000000713 0.000063639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389145 RMS 0.000109857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626100 Magnitude of analytic gradient = 0.0007611141 Magnitude of difference = 0.0000048424 Angle between gradients (degrees)= 0.3464 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692835753 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14315 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814005 -1.503531 0.649080 2 6 0 -0.807988 1.507032 0.648915 3 6 0 -1.445715 0.737096 -0.236549 4 6 0 -1.449258 -0.731146 -0.236032 5 1 0 -0.842810 -2.582735 0.617969 6 1 0 -0.831575 2.586341 0.617033 7 1 0 -2.028076 1.188952 -1.045545 8 1 0 -2.034883 -1.180754 -1.043928 9 1 0 -0.218176 -1.116570 1.464220 10 1 0 -0.215194 1.117784 1.465170 11 6 0 2.154469 -0.668243 -0.428521 12 1 0 1.533583 -1.260515 -1.089456 13 1 0 2.765185 -1.268398 0.232703 14 6 0 2.157657 0.659212 -0.427553 15 1 0 2.771245 1.255461 0.234544 16 1 0 1.539626 1.255422 -1.087624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010569 0.000000 3 C 2.490743 1.335494 0.000000 4 C 1.335495 2.490743 1.468246 0.000000 5 H 1.080037 4.090033 3.480657 2.127318 0.000000 6 H 4.090035 1.080037 2.127318 3.480657 5.169089 7 H 3.405170 2.112104 1.094437 2.162665 4.289261 8 H 2.112109 3.405170 2.162667 1.094440 2.479615 9 H 1.081297 2.809963 2.799204 2.134238 1.804425 10 H 2.809958 1.081292 2.134233 2.799204 3.847790 11 C 3.266614 3.829992 3.869515 3.609412 3.707304 12 H 2.931336 4.020474 3.687020 3.147365 3.211045 13 H 3.610991 4.543546 4.687630 4.274328 3.859215 14 C 3.829800 3.266900 3.609271 3.870350 4.539399 15 H 4.542895 3.611912 4.274738 4.688358 5.285846 16 H 4.020887 2.930899 3.147261 3.688508 4.828716 6 7 8 9 10 6 H 0.000000 7 H 2.479612 0.000000 8 H 4.289260 2.369717 0.000000 9 H 3.847796 3.858768 3.097636 0.000000 10 H 1.804418 3.097627 3.858771 2.234356 0.000000 11 C 4.538938 4.617745 4.265215 3.068046 3.520122 12 H 4.827462 4.322873 3.569648 3.100104 3.903926 13 H 5.286152 5.536048 4.967707 3.231118 4.011919 14 C 3.706817 4.264141 4.619825 3.518066 3.069709 15 H 3.859774 4.967548 5.537915 4.009398 3.232989 16 H 3.209330 3.568569 4.325965 3.902322 3.100821 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126195 3.100793 2.523867 1.081839 0.000000 16 H 2.124366 2.515945 3.100794 1.083107 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403787 2.1661634 1.6073389 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248162843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468034890E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102904 0.000029964 -0.000111479 2 6 -0.000104191 -0.000028366 -0.000109749 3 6 -0.000273268 0.000024970 0.000077486 4 6 -0.000275299 -0.000025145 0.000080237 5 1 -0.000008396 0.000002001 -0.000006238 6 1 -0.000008315 -0.000001837 -0.000006513 7 1 -0.000026433 -0.000004627 0.000034496 8 1 -0.000026300 0.000005277 0.000036404 9 1 -0.000006695 -0.000004401 -0.000038888 10 1 -0.000006441 0.000003999 -0.000036974 11 6 0.000357803 -0.000286081 0.000038270 12 1 0.000247564 0.000189573 0.000374813 13 1 -0.000185970 0.000194894 -0.000372534 14 6 0.000359022 0.000284509 0.000038749 15 1 -0.000186857 -0.000193357 -0.000372729 16 1 0.000246681 -0.000191374 0.000374647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374813 RMS 0.000179105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462097488 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 -0.813962 -1.503528 0.649156 2 6 0 -0.807943 1.507030 0.648990 3 6 0 -1.445276 0.737096 -0.236707 4 6 0 -1.448816 -0.731148 -0.236192 5 1 0 -0.842734 -2.582734 0.618030 6 1 0 -0.831502 2.586340 0.617095 7 1 0 -2.027262 1.188953 -1.045920 8 1 0 -2.034055 -1.180758 -1.044309 9 1 0 -0.218546 -1.116567 1.464544 10 1 0 -0.215552 1.117782 1.465488 11 6 0 2.154015 -0.668242 -0.428449 12 1 0 1.532191 -1.260491 -1.087161 13 1 0 2.765677 -1.268386 0.230529 14 6 0 2.157203 0.659214 -0.427481 15 1 0 2.771738 1.255450 0.232370 16 1 0 1.538234 1.255400 -1.085328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010564 0.000000 3 C 2.490724 1.335460 0.000000 4 C 1.335460 2.490724 1.468248 0.000000 5 H 1.080038 4.090029 3.480647 2.127299 0.000000 6 H 4.090031 1.080038 2.127299 3.480647 5.169086 7 H 3.405120 2.112021 1.094399 2.162649 4.289226 8 H 2.112022 3.405117 2.162648 1.094399 2.479547 9 H 1.081256 2.809943 2.799140 2.134153 1.804395 10 H 2.809939 1.081254 2.134154 2.799142 3.847774 11 C 3.266163 3.829606 3.868673 3.608505 3.706872 12 H 2.928873 4.018659 3.684961 3.144957 3.208780 13 H 3.611697 4.544095 4.687472 4.274155 3.859831 14 C 3.829415 3.266447 3.608367 3.869505 4.539046 15 H 4.543447 3.612614 4.274568 4.688197 5.286284 16 H 4.019073 2.928434 3.144858 3.686444 4.827184 6 7 8 9 10 6 H 0.000000 7 H 2.479547 0.000000 8 H 4.289223 2.369722 0.000000 9 H 3.847779 3.858666 3.097505 0.000000 10 H 1.804391 3.097504 3.858669 2.234351 0.000000 11 C 4.538588 4.616657 4.264023 3.068137 3.520188 12 H 4.825934 4.321017 3.567395 3.097901 3.902153 13 H 5.286590 5.535350 4.966923 3.232867 4.013308 14 C 3.706388 4.262961 4.618725 3.518144 3.069785 15 H 3.860391 4.966775 5.537208 4.010800 3.234723 16 H 3.207069 3.566333 4.324096 3.900558 3.098607 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123931 2.125761 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123929 2.515899 3.099611 1.082277 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405607 2.1670443 1.6077982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374021151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450548939E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000090632 0.000000503 -0.000087467 2 6 -0.000092202 -0.000000084 -0.000086300 3 6 -0.000289503 0.000000792 0.000056104 4 6 -0.000291986 0.000000457 0.000058096 5 1 -0.000008824 0.000000011 -0.000006320 6 1 -0.000008645 0.000000028 -0.000006473 7 1 -0.000039633 0.000000057 0.000015827 8 1 -0.000040452 0.000000117 0.000016486 9 1 0.000008269 -0.000000090 -0.000018923 10 1 0.000007510 0.000000060 -0.000018322 11 6 0.000361974 -0.000001308 0.000033188 12 1 -0.000037646 0.000000977 0.000068683 13 1 0.000098785 0.000000315 -0.000063330 14 6 0.000361887 -0.000000276 0.000033347 15 1 0.000098767 -0.000000686 -0.000063304 16 1 -0.000037668 -0.000000874 0.000068710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361974 RMS 0.000103702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206770 Magnitude of analytic gradient = 0.0007184695 Magnitude of difference = 0.0000063830 Angle between gradients (degrees)= 0.4769 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765589065 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40436 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817574 -1.503517 0.645484 2 6 0 -0.811631 1.507035 0.645373 3 6 0 -1.457352 0.737125 -0.234285 4 6 0 -1.461012 -0.731125 -0.233675 5 1 0 -0.846964 -2.582736 0.614861 6 1 0 -0.835629 2.586361 0.613840 7 1 0 -2.047097 1.188988 -1.037928 8 1 0 -2.054361 -1.180708 -1.035949 9 1 0 -0.214056 -1.116612 1.455029 10 1 0 -0.211495 1.117811 1.456310 11 6 0 2.168957 -0.668267 -0.427125 12 1 0 1.516096 -1.260315 -1.056983 13 1 0 2.811810 -1.268517 0.202911 14 6 0 2.172139 0.659173 -0.426149 15 1 0 2.817860 1.255405 0.204769 16 1 0 1.522126 1.255269 -1.055133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010558 0.000000 3 C 2.490740 1.335484 0.000000 4 C 1.335486 2.490740 1.468254 0.000000 5 H 1.080053 4.090038 3.480675 2.127329 0.000000 6 H 4.090041 1.080053 2.127330 3.480675 5.169109 7 H 3.405171 2.112116 1.094451 2.162673 4.289282 8 H 2.112123 3.405170 2.162675 1.094454 2.479649 9 H 1.081339 2.810012 2.799270 2.134296 1.804432 10 H 2.810005 1.081331 2.134290 2.799269 3.847844 11 C 3.281387 3.842668 3.893897 3.635663 3.721116 12 H 2.898889 3.996818 3.675322 3.133855 3.182438 13 H 3.663813 4.585715 4.737034 4.328557 3.909412 14 C 3.842397 3.281755 3.635395 3.894838 4.550677 15 H 4.585004 3.664785 4.328836 4.737855 5.322634 16 H 3.997148 2.898538 3.133617 3.676909 4.809547 6 7 8 9 10 6 H 0.000000 7 H 2.479646 0.000000 8 H 4.289279 2.369708 0.000000 9 H 3.847852 3.858843 3.097709 0.000000 10 H 1.804422 3.097697 3.858846 2.234425 0.000000 11 C 4.550138 4.647321 4.297635 3.069571 3.521925 12 H 4.808240 4.323863 3.571405 3.053569 3.867388 13 H 5.322853 5.584621 5.022161 3.278222 4.050425 14 C 3.720525 4.296154 4.649765 3.519400 3.071761 15 H 3.909830 5.021605 5.586820 4.047484 3.280591 16 H 3.180611 3.569880 4.327309 3.865367 3.054780 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807284 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081898 0.000000 16 H 2.124329 2.515591 3.100880 1.083267 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526247 2.1421033 1.5921651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969425002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000335 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728414474E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-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=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097999 0.000030355 -0.000110815 2 6 -0.000099498 -0.000028429 -0.000108628 3 6 -0.000257653 0.000025117 0.000075144 4 6 -0.000260119 -0.000025767 0.000078651 5 1 -0.000007847 0.000001979 -0.000006238 6 1 -0.000007747 -0.000001787 -0.000006589 7 1 -0.000024192 -0.000004548 0.000033682 8 1 -0.000023966 0.000005345 0.000036129 9 1 -0.000007299 -0.000004378 -0.000038248 10 1 -0.000006919 0.000003862 -0.000035818 11 6 0.000338900 -0.000303879 0.000040022 12 1 0.000284230 0.000201023 0.000380821 13 1 -0.000226187 0.000207649 -0.000379637 14 6 0.000340052 0.000302388 0.000040582 15 1 -0.000227094 -0.000205832 -0.000379789 16 1 0.000283337 -0.000203099 0.000380732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380821 RMS 0.000184054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511612643 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 -0.817535 -1.503515 0.645584 2 6 0 -0.811588 1.507033 0.645471 3 6 0 -1.456854 0.737124 -0.234470 4 6 0 -1.460508 -0.731127 -0.233863 5 1 0 -0.846887 -2.582735 0.614940 6 1 0 -0.835557 2.586360 0.613921 7 1 0 -2.046169 1.188989 -1.038377 8 1 0 -2.053411 -1.180712 -1.036408 9 1 0 -0.214494 -1.116610 1.455430 10 1 0 -0.211913 1.117811 1.456700 11 6 0 2.168449 -0.668267 -0.427050 12 1 0 1.514683 -1.260291 -1.054470 13 1 0 2.812224 -1.268503 0.200515 14 6 0 2.171632 0.659175 -0.426073 15 1 0 2.818274 1.255393 0.202372 16 1 0 1.520712 1.255247 -1.052619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010554 0.000000 3 C 2.490721 1.335449 0.000000 4 C 1.335449 2.490720 1.468256 0.000000 5 H 1.080054 4.090035 3.480664 2.127310 0.000000 6 H 4.090038 1.080054 2.127311 3.480664 5.169108 7 H 3.405120 2.112034 1.094413 2.162657 4.289246 8 H 2.112034 3.405117 2.162656 1.094413 2.479580 9 H 1.081297 2.809993 2.799206 2.134211 1.804402 10 H 2.809988 1.081294 2.134211 2.799207 3.847829 11 C 3.280897 3.842246 3.892947 3.634640 3.720643 12 H 2.896305 3.994924 3.673159 3.131321 3.180063 13 H 3.664487 4.586240 4.736748 4.328244 3.909993 14 C 3.841978 3.281261 3.634378 3.893883 4.550291 15 H 4.585533 3.665454 4.328528 4.737566 5.323048 16 H 3.995255 2.895951 3.131090 3.674741 4.807951 6 7 8 9 10 6 H 0.000000 7 H 2.479580 0.000000 8 H 4.289241 2.369713 0.000000 9 H 3.847837 3.858742 3.097576 0.000000 10 H 1.804397 3.097575 3.858745 2.234422 0.000000 11 C 4.549756 4.646088 4.296280 3.069717 3.522033 12 H 4.806650 4.321909 3.569027 3.051278 3.865550 13 H 5.323268 5.583736 5.021164 3.280077 4.051901 14 C 3.720056 4.294819 4.648514 3.519526 3.071884 15 H 3.910413 5.020625 5.585920 4.048979 3.282423 16 H 3.178242 3.567525 4.325335 3.863542 3.052469 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123868 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099623 1.082386 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527787 2.1430639 1.5926747 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104994521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708860210E-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 -0.000085469 0.000000303 -0.000085741 2 6 -0.000087379 0.000000108 -0.000084303 3 6 -0.000274489 0.000000800 0.000053594 4 6 -0.000277573 0.000000381 0.000056116 5 1 -0.000008293 -0.000000007 -0.000006265 6 1 -0.000008067 0.000000046 -0.000006461 7 1 -0.000037428 0.000000046 0.000015164 8 1 -0.000038443 0.000000119 0.000015996 9 1 0.000007797 -0.000000140 -0.000018366 10 1 0.000006864 0.000000111 -0.000017610 11 6 0.000343310 -0.000001505 0.000033510 12 1 -0.000034306 0.000001118 0.000071028 13 1 0.000092365 0.000000509 -0.000065792 14 6 0.000343125 -0.000000007 0.000033798 15 1 0.000092331 -0.000000846 -0.000065746 16 1 -0.000034346 -0.000001036 0.000071078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343310 RMS 0.000098761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871284 Magnitude of analytic gradient = 0.0006842330 Magnitude of difference = 0.0000079402 Angle between gradients (degrees)= 0.6178 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821956636 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66556 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821224 -1.503511 0.641909 2 6 0 -0.815372 1.507047 0.641867 3 6 0 -1.468863 0.737154 -0.232035 4 6 0 -1.472672 -0.731105 -0.231302 5 1 0 -0.851173 -2.582744 0.611748 6 1 0 -0.839707 2.586390 0.610612 7 1 0 -2.065710 1.189023 -1.030432 8 1 0 -2.073564 -1.180663 -1.027975 9 1 0 -0.210248 -1.116674 1.445926 10 1 0 -0.208229 1.117861 1.447638 11 6 0 2.183433 -0.668292 -0.425758 12 1 0 1.500095 -1.260122 -1.022840 13 1 0 2.856959 -1.268630 0.171311 14 6 0 2.186604 0.659134 -0.424764 15 1 0 2.862987 1.255351 0.173202 16 1 0 1.506100 1.255114 -1.020954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010563 0.000000 3 C 2.490742 1.335474 0.000000 4 C 1.335476 2.490741 1.468264 0.000000 5 H 1.080070 4.090059 3.480695 2.127337 0.000000 6 H 4.090063 1.080070 2.127338 3.480695 5.169147 7 H 3.405174 2.112124 1.094463 2.162682 4.289299 8 H 2.112132 3.405173 2.162685 1.094468 2.479670 9 H 1.081377 2.810089 2.799347 2.134355 1.804438 10 H 2.810080 1.081367 2.134347 2.799345 3.847930 11 C 3.296280 3.855484 3.918172 3.661811 3.735020 12 H 2.866906 3.973646 3.664587 3.121496 3.154310 13 H 3.715597 4.627291 4.785247 4.381408 3.958678 14 C 3.855107 3.296743 3.661375 3.919246 4.562041 15 H 4.626490 3.716628 4.381514 4.786185 5.358944 16 H 3.973860 2.866649 3.121070 3.666292 4.790783 6 7 8 9 10 6 H 0.000000 7 H 2.479666 0.000000 8 H 4.289296 2.369700 0.000000 9 H 3.847942 3.858928 3.097777 0.000000 10 H 1.804427 3.097762 3.858931 2.234537 0.000000 11 C 4.561403 4.676587 4.329805 3.071474 3.524202 12 H 4.789415 4.325892 3.574546 3.006768 3.830984 13 H 5.359058 5.631778 5.075045 3.324980 4.088976 14 C 3.734284 4.327793 4.679502 3.521062 3.074336 15 H 3.958906 5.073972 5.634405 4.085475 3.327981 16 H 3.152319 3.572434 4.329786 3.828410 3.008605 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807526 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083383 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650499 2.1184288 1.5771723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718142465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018518602E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-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 -0.000098228 0.000029344 -0.000104157 2 6 -0.000099963 -0.000026995 -0.000101453 3 6 -0.000242631 0.000023913 0.000071407 4 6 -0.000245628 -0.000025113 0.000075842 5 1 -0.000007787 0.000001884 -0.000005853 6 1 -0.000007662 -0.000001657 -0.000006300 7 1 -0.000022162 -0.000004208 0.000031461 8 1 -0.000021829 0.000005181 0.000034551 9 1 -0.000008166 -0.000004152 -0.000035914 10 1 -0.000007643 0.000003506 -0.000032880 11 6 0.000326109 -0.000306268 0.000036821 12 1 0.000307514 0.000202011 0.000365808 13 1 -0.000252396 0.000209882 -0.000366347 14 6 0.000326978 0.000304832 0.000037503 15 1 -0.000253224 -0.000207804 -0.000366375 16 1 0.000306720 -0.000204356 0.000365884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366375 RMS 0.000182842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552922845 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 -0.821183 -1.503509 0.642022 2 6 0 -0.815327 1.507046 0.641977 3 6 0 -1.468328 0.737154 -0.232241 4 6 0 -1.472130 -0.731106 -0.231513 5 1 0 -0.851091 -2.582744 0.611833 6 1 0 -0.839632 2.586390 0.610701 7 1 0 -2.064717 1.189024 -1.030932 8 1 0 -2.072540 -1.180667 -1.028492 9 1 0 -0.210724 -1.116674 1.446378 10 1 0 -0.208677 1.117862 1.448074 11 6 0 2.182888 -0.668292 -0.425673 12 1 0 1.498668 -1.260102 -1.020149 13 1 0 2.857320 -1.268614 0.168744 14 6 0 2.186059 0.659136 -0.424679 15 1 0 2.863348 1.255338 0.170635 16 1 0 1.504672 1.255095 -1.018262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010561 0.000000 3 C 2.490723 1.335440 0.000000 4 C 1.335440 2.490723 1.468265 0.000000 5 H 1.080071 4.090057 3.480685 2.127318 0.000000 6 H 4.090061 1.080071 2.127319 3.480684 5.169148 7 H 3.405126 2.112045 1.094428 2.162667 4.289265 8 H 2.112046 3.405121 2.162666 1.094428 2.479601 9 H 1.081338 2.810073 2.799287 2.134273 1.804411 10 H 2.810067 1.081333 2.134273 2.799288 3.847920 11 C 3.295756 3.855031 3.917151 3.660711 3.734512 12 H 2.864222 3.971692 3.662362 3.118882 3.151844 13 H 3.716255 4.627804 4.784885 4.381011 3.959240 14 C 3.854659 3.296214 3.660282 3.918219 4.561626 15 H 4.627009 3.717279 4.381123 4.785818 5.359346 16 H 3.971907 2.863960 3.118465 3.664058 4.789138 6 7 8 9 10 6 H 0.000000 7 H 2.479601 0.000000 8 H 4.289258 2.369705 0.000000 9 H 3.847930 3.858833 3.097650 0.000000 10 H 1.804404 3.097647 3.858835 2.234538 0.000000 11 C 4.560993 4.675265 4.328347 3.071645 3.524324 12 H 4.787778 4.323892 3.572101 3.004388 3.829081 13 H 5.359463 5.630777 5.073916 3.326910 4.090512 14 C 3.733782 4.326363 4.678155 3.521211 3.074475 15 H 3.959472 5.072867 5.633384 4.087038 3.329878 16 H 3.149862 3.570023 4.327758 3.826529 3.006196 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805401 0.000000 14 C 1.327432 2.123809 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123807 2.515204 3.099637 1.082495 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651805 2.1194370 1.5777134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858418506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998804784E-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 -0.000086329 0.000000178 -0.000079125 2 6 -0.000088639 0.000000263 -0.000077390 3 6 -0.000259146 0.000000791 0.000050831 4 6 -0.000262965 0.000000317 0.000054012 5 1 -0.000008257 -0.000000017 -0.000005811 6 1 -0.000007972 0.000000059 -0.000006066 7 1 -0.000034704 0.000000037 0.000014070 8 1 -0.000035956 0.000000115 0.000015114 9 1 0.000006374 -0.000000174 -0.000017026 10 1 0.000005230 0.000000155 -0.000016086 11 6 0.000330470 -0.000001736 0.000029059 12 1 -0.000028164 0.000001223 0.000070020 13 1 0.000084119 0.000000714 -0.000065699 14 6 0.000330116 0.000000262 0.000029596 15 1 0.000084058 -0.000001014 -0.000065614 16 1 -0.000028235 -0.000001174 0.000070114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330470 RMS 0.000094340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569295 Magnitude of analytic gradient = 0.0006536041 Magnitude of difference = 0.0000090681 Angle between gradients (degrees)= 0.7377 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855892922 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92669 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825241 -1.503508 0.638522 2 6 0 -0.819508 1.507065 0.638567 3 6 0 -1.480328 0.737184 -0.229798 4 6 0 -1.484335 -0.731085 -0.228901 5 1 0 -0.855726 -2.582757 0.608795 6 1 0 -0.844084 2.586427 0.607501 7 1 0 -2.083794 1.189058 -1.023217 8 1 0 -2.092421 -1.180621 -1.020126 9 1 0 -0.207205 -1.116751 1.437207 10 1 0 -0.205891 1.117933 1.439487 11 6 0 2.198273 -0.668319 -0.424597 12 1 0 1.486677 -1.259952 -0.988047 13 1 0 2.900293 -1.268732 0.138566 14 6 0 2.201421 0.659094 -0.423570 15 1 0 2.906277 1.255296 0.140520 16 1 0 1.492633 1.254966 -0.986093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010578 0.000000 3 C 2.490747 1.335462 0.000000 4 C 1.335464 2.490745 1.468275 0.000000 5 H 1.080088 4.090090 3.480714 2.127339 0.000000 6 H 4.090096 1.080088 2.127340 3.480715 5.169197 7 H 3.405179 2.112126 1.094475 2.162692 4.289312 8 H 2.112136 3.405177 2.162695 1.094481 2.479674 9 H 1.081410 2.810187 2.799433 2.134412 1.804444 10 H 2.810176 1.081398 2.134402 2.799429 3.848043 11 C 3.312008 3.869058 3.942777 3.688338 3.749650 12 H 2.837255 3.952309 3.656038 3.111739 3.128349 13 H 3.766255 4.668187 4.832104 4.432726 4.006925 14 C 3.868536 3.312582 3.687672 3.944020 4.574005 15 H 4.667251 3.767348 4.432593 4.833183 5.394682 16 H 3.952353 2.837088 3.111042 3.657880 4.773529 6 7 8 9 10 6 H 0.000000 7 H 2.479670 0.000000 8 H 4.289308 2.369696 0.000000 9 H 3.848058 3.859019 3.097840 0.000000 10 H 1.804430 3.097820 3.859021 2.234685 0.000000 11 C 4.573241 4.705772 4.362014 3.074692 3.527819 12 H 4.772091 4.329797 3.580121 2.961689 3.796319 13 H 5.394674 5.677287 5.126161 3.371366 4.127583 14 C 3.748709 4.359301 4.709301 3.523861 3.078419 15 H 4.006893 5.124401 5.680473 4.123321 3.375170 16 H 3.126112 3.577227 4.334266 3.793004 2.964321 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126248 0.000000 15 H 2.126246 3.100871 2.524036 1.081886 0.000000 16 H 2.124201 2.514926 3.100874 1.083456 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772687 2.0944704 1.5620494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432574481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348271793E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-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=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101563 0.000026988 -0.000092267 2 6 -0.000103581 -0.000024118 -0.000088977 3 6 -0.000227200 0.000021374 0.000065930 4 6 -0.000230869 -0.000023206 0.000071509 5 1 -0.000008055 0.000001726 -0.000005122 6 1 -0.000007896 -0.000001456 -0.000005692 7 1 -0.000020336 -0.000003621 0.000027884 8 1 -0.000019896 0.000004799 0.000031739 9 1 -0.000009024 -0.000003749 -0.000032142 10 1 -0.000008349 0.000002954 -0.000028399 11 6 0.000316438 -0.000295536 0.000029473 12 1 0.000316381 0.000194180 0.000334949 13 1 -0.000264003 0.000203064 -0.000337369 14 6 0.000316747 0.000294132 0.000030354 15 1 -0.000264622 -0.000200692 -0.000337173 16 1 0.000315827 -0.000196840 0.000335303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337369 RMS 0.000175876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579892608 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 -0.825194 -1.503508 0.638633 2 6 0 -0.819454 1.507065 0.638674 3 6 0 -1.479792 0.737183 -0.230012 4 6 0 -1.483789 -0.731087 -0.229121 5 1 0 -0.855635 -2.582758 0.608873 6 1 0 -0.844002 2.586428 0.607584 7 1 0 -2.082805 1.189058 -1.023733 8 1 0 -2.091393 -1.180625 -1.020665 9 1 0 -0.207677 -1.116752 1.437672 10 1 0 -0.206325 1.117936 1.439929 11 6 0 2.197717 -0.668318 -0.424500 12 1 0 1.485273 -1.259936 -0.985245 13 1 0 2.900612 -1.268716 0.135902 14 6 0 2.200866 0.659095 -0.423473 15 1 0 2.906598 1.255284 0.137856 16 1 0 1.491229 1.254951 -0.983289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010578 0.000000 3 C 2.490731 1.335432 0.000000 4 C 1.335432 2.490729 1.468276 0.000000 5 H 1.080089 4.090091 3.480705 2.127322 0.000000 6 H 4.090097 1.080090 2.127323 3.480705 5.169199 7 H 3.405136 2.112056 1.094444 2.162680 4.289282 8 H 2.112056 3.405130 2.162678 1.094444 2.479611 9 H 1.081374 2.810175 2.799379 2.134338 1.804420 10 H 2.810167 1.081369 2.134337 2.799380 3.848037 11 C 3.311463 3.868585 3.941742 3.687221 3.749119 12 H 2.834530 3.950338 3.653829 3.109137 3.125847 13 H 3.766895 4.668686 4.831714 4.432297 4.007468 14 C 3.868069 3.312030 3.686565 3.942976 4.573571 15 H 4.667759 3.767980 4.432174 4.832787 5.395073 16 H 3.950385 2.834358 3.108452 3.655660 4.771872 6 7 8 9 10 6 H 0.000000 7 H 2.479611 0.000000 8 H 4.289273 2.369700 0.000000 9 H 3.848051 3.858935 3.097722 0.000000 10 H 1.804411 3.097719 3.858935 2.234689 0.000000 11 C 4.572814 4.704445 4.360543 3.074849 3.527920 12 H 4.770445 4.327844 3.577720 2.959241 3.794370 13 H 5.395068 5.676253 5.124990 3.373301 4.129122 14 C 3.748188 4.357868 4.707939 3.524000 3.078534 15 H 4.007442 5.123262 5.679413 4.124898 3.377062 16 H 3.123623 3.574871 4.332275 3.791083 2.961832 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805611 0.000000 14 C 1.327418 2.123757 2.125794 0.000000 15 H 2.125794 3.099654 2.524008 1.081013 0.000000 16 H 2.123755 2.514895 3.099652 1.082599 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773891 2.0954787 1.5625934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571769931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330072963E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000091094 0.000000139 -0.000068452 2 6 -0.000093885 0.000000369 -0.000066388 3 6 -0.000242425 0.000000752 0.000047413 4 6 -0.000247164 0.000000274 0.000051430 5 1 -0.000008552 -0.000000020 -0.000005015 6 1 -0.000008195 0.000000065 -0.000005345 7 1 -0.000031464 0.000000032 0.000012546 8 1 -0.000033010 0.000000103 0.000013856 9 1 0.000004293 -0.000000184 -0.000015028 10 1 0.000002888 0.000000182 -0.000013865 11 6 0.000320437 -0.000001910 0.000020948 12 1 -0.000020402 0.000001242 0.000065697 13 1 0.000074698 0.000000863 -0.000062861 14 6 0.000319802 0.000000444 0.000021907 15 1 0.000074592 -0.000001121 -0.000062708 16 1 -0.000020521 -0.000001232 0.000065864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320437 RMS 0.000089957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265058 Magnitude of analytic gradient = 0.0006232391 Magnitude of difference = 0.0000093169 Angle between gradients (degrees)= 0.8001 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872795569 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18775 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829853 -1.503504 0.635468 2 6 0 -0.824274 1.507088 0.635624 3 6 0 -1.491798 0.737214 -0.227585 4 6 0 -1.496070 -0.731066 -0.226464 5 1 0 -0.860857 -2.582768 0.606157 6 1 0 -0.848977 2.586468 0.604640 7 1 0 -2.101212 1.189091 -1.016457 8 1 0 -2.110874 -1.180584 -1.012507 9 1 0 -0.205271 -1.116832 1.429124 10 1 0 -0.204895 1.118021 1.432161 11 6 0 2.213767 -0.668348 -0.423794 12 1 0 1.476629 -1.259816 -0.953634 13 1 0 2.941595 -1.268821 0.105407 14 6 0 2.216874 0.659051 -0.422706 15 1 0 2.947501 1.255237 0.107478 16 1 0 1.482500 1.254832 -0.951553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010597 0.000000 3 C 2.490752 1.335449 0.000000 4 C 1.335452 2.490751 1.468287 0.000000 5 H 1.080107 4.090125 3.480731 2.127334 0.000000 6 H 4.090132 1.080107 2.127336 3.480732 5.169249 7 H 3.405184 2.112124 1.094485 2.162704 4.289321 8 H 2.112136 3.405181 2.162708 1.094493 2.479665 9 H 1.081437 2.810296 2.799522 2.134467 1.804449 10 H 2.810282 1.081422 2.134453 2.799517 3.848169 11 C 3.329135 3.883888 3.968036 3.715611 3.765517 12 H 2.811492 3.933911 3.650593 3.105687 3.105961 13 H 3.815739 4.708352 4.877503 4.482432 4.054115 14 C 3.883158 3.329836 3.714623 3.969495 4.586979 15 H 4.707210 3.816891 4.481963 4.878755 5.429784 16 H 3.933704 2.811400 3.104594 3.652592 4.758672 6 7 8 9 10 6 H 0.000000 7 H 2.479660 0.000000 8 H 4.289315 2.369697 0.000000 9 H 3.848190 3.859112 3.097895 0.000000 10 H 1.804431 3.097871 3.859112 2.234855 0.000000 11 C 4.586056 4.735016 4.394484 3.079966 3.533499 12 H 4.757159 4.336132 3.588861 2.920063 3.764791 13 H 5.429635 5.720998 5.175420 3.417323 4.166257 14 C 3.764282 4.390826 4.739359 3.528431 3.084826 15 H 4.053714 5.172728 5.724924 4.160942 3.422166 16 H 3.103350 3.584903 4.341348 3.760451 2.923716 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081830 1.807698 0.000000 14 C 1.327404 2.124122 2.126221 0.000000 15 H 2.126217 3.100793 2.524066 1.081827 0.000000 16 H 2.124124 2.514656 3.100798 1.083485 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889178 2.0697530 1.5465802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063426463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000001 -0.000295 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726141311E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.57D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105526 0.000023712 -0.000077012 2 6 -0.000107926 -0.000020201 -0.000073025 3 6 -0.000210509 0.000017839 0.000058728 4 6 -0.000215068 -0.000020410 0.000065759 5 1 -0.000008438 0.000001534 -0.000004148 6 1 -0.000008230 -0.000001218 -0.000004875 7 1 -0.000018625 -0.000002863 0.000023306 8 1 -0.000018088 0.000004285 0.000028095 9 1 -0.000009672 -0.000003250 -0.000027568 10 1 -0.000008851 0.000002287 -0.000022968 11 6 0.000306503 -0.000273562 0.000019601 12 1 0.000309762 0.000178912 0.000293398 13 1 -0.000260312 0.000188396 -0.000297398 14 6 0.000305904 0.000272163 0.000020796 15 1 -0.000260549 -0.000185634 -0.000296847 16 1 0.000309625 -0.000181991 0.000294158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309762 RMS 0.000163730 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587736389 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 -0.829797 -1.503505 0.635565 2 6 0 -0.824210 1.507089 0.635716 3 6 0 -1.491289 0.737213 -0.227796 4 6 0 -1.495549 -0.731068 -0.226682 5 1 0 -0.860756 -2.582770 0.606218 6 1 0 -0.848888 2.586470 0.604708 7 1 0 -2.100291 1.189090 -1.016952 8 1 0 -2.109901 -1.180587 -1.013033 9 1 0 -0.205705 -1.116836 1.429565 10 1 0 -0.205281 1.118026 1.432573 11 6 0 2.213226 -0.668348 -0.423686 12 1 0 1.475279 -1.259806 -0.950786 13 1 0 2.941892 -1.268805 0.102718 14 6 0 2.216334 0.659052 -0.422598 15 1 0 2.947800 1.255227 0.104789 16 1 0 1.481150 1.254820 -0.948704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010599 0.000000 3 C 2.490739 1.335424 0.000000 4 C 1.335423 2.490737 1.468288 0.000000 5 H 1.080108 4.090129 3.480724 2.127319 0.000000 6 H 4.090136 1.080109 2.127321 3.480724 5.169254 7 H 3.405149 2.112065 1.094460 2.162694 4.289296 8 H 2.112065 3.405140 2.162692 1.094461 2.479608 9 H 1.081406 2.810289 2.799477 2.134402 1.804427 10 H 2.810279 1.081399 2.134400 2.799477 3.848169 11 C 3.328587 3.883410 3.967041 3.714533 3.764981 12 H 2.808785 3.931965 3.648469 3.103177 3.103474 13 H 3.816366 4.708842 4.877135 4.482025 4.054646 14 C 3.882689 3.329279 3.713560 3.968487 4.586541 15 H 4.707713 3.817509 4.481569 4.878380 5.430170 16 H 3.931760 2.808685 3.102099 3.650452 4.757037 6 7 8 9 10 6 H 0.000000 7 H 2.479609 0.000000 8 H 4.289284 2.369700 0.000000 9 H 3.848187 3.859041 3.097792 0.000000 10 H 1.804416 3.097788 3.859041 2.234864 0.000000 11 C 4.585627 4.733759 4.393080 3.080083 3.533554 12 H 4.755539 4.334301 3.586595 2.917571 3.762814 13 H 5.430023 5.720010 5.174292 3.419209 4.167754 14 C 3.763759 4.389470 4.738059 3.528535 3.084888 15 H 4.054253 5.171643 5.723902 4.162488 3.423996 16 H 3.100880 3.582694 4.339469 3.758510 2.921172 11 12 13 14 15 11 C 0.000000 12 H 1.082694 0.000000 13 H 1.081019 1.805798 0.000000 14 C 1.327404 2.123715 2.125800 0.000000 15 H 2.125800 3.099670 2.524039 1.081019 0.000000 16 H 2.123713 2.514634 3.099667 1.082692 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890407 2.0707164 1.5471001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196212055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710643755E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000097007 0.000000193 -0.000055389 2 6 -0.000100430 0.000000420 -0.000052936 3 6 -0.000223668 0.000000681 0.000043060 4 6 -0.000229596 0.000000253 0.000048162 5 1 -0.000008969 -0.000000012 -0.000003990 6 1 -0.000008518 0.000000066 -0.000004422 7 1 -0.000027808 0.000000031 0.000010682 8 1 -0.000029735 0.000000084 0.000012329 9 1 0.000001971 -0.000000169 -0.000012649 10 1 0.000000227 0.000000190 -0.000011203 11 6 0.000309942 -0.000002006 0.000011006 12 1 -0.000012475 0.000001180 0.000058995 13 1 0.000065006 0.000000935 -0.000057889 14 6 0.000308890 0.000000520 0.000012606 15 1 0.000064833 -0.000001152 -0.000057633 16 1 -0.000012664 -0.000001216 0.000059271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309942 RMS 0.000085252 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 = 0.0005934290 Magnitude of analytic gradient = 0.0005906452 Magnitude of difference = 0.0000087688 Angle between gradients (degrees)= 0.8047 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868801162 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.44874 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835178 -1.503493 0.632853 2 6 0 -0.829809 1.507113 0.633155 3 6 0 -1.503242 0.737244 -0.225436 4 6 0 -1.507879 -0.731048 -0.224001 5 1 0 -0.866711 -2.582772 0.603964 6 1 0 -0.854501 2.586511 0.602127 7 1 0 -2.117766 1.189122 -1.010346 8 1 0 -2.128847 -1.180554 -1.005207 9 1 0 -0.204633 -1.116908 1.421850 10 1 0 -0.205540 1.118122 1.425925 11 6 0 2.230038 -0.668383 -0.423451 12 1 0 1.470212 -1.259722 -0.920355 13 1 0 2.980846 -1.268896 0.072403 14 6 0 2.233073 0.659004 -0.422253 15 1 0 2.986615 1.255175 0.074682 16 1 0 1.475936 1.254711 -0.918053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010611 0.000000 3 C 2.490757 1.335436 0.000000 4 C 1.335439 2.490754 1.468299 0.000000 5 H 1.080126 4.090155 3.480744 2.127323 0.000000 6 H 4.090165 1.080126 2.127326 3.480745 5.169297 7 H 3.405189 2.112119 1.094495 2.162719 4.289326 8 H 2.112134 3.405184 2.162723 1.094504 2.479644 9 H 1.081458 2.810404 2.799609 2.134517 1.804450 10 H 2.810386 1.081439 2.134500 2.799602 3.848296 11 C 3.347945 3.900239 3.994043 3.743759 3.782898 12 H 2.790466 3.919039 3.648590 3.103776 3.087914 13 H 3.864088 4.747817 4.921417 4.530539 4.100307 14 C 3.899206 3.348794 3.742313 3.995781 4.601183 15 H 4.746357 3.865289 4.529584 4.922882 5.464256 16 H 3.918449 2.790414 3.102094 3.650766 4.746662 6 7 8 9 10 6 H 0.000000 7 H 2.479638 0.000000 8 H 4.289319 2.369708 0.000000 9 H 3.848322 3.859201 3.097944 0.000000 10 H 1.804428 3.097913 3.859200 2.235034 0.000000 11 C 4.600057 4.764260 4.427261 3.087706 3.541727 12 H 4.745076 4.344942 3.600929 2.882954 3.737287 13 H 5.463941 5.762816 5.222835 3.462857 4.205108 14 C 3.781236 4.422293 4.769712 3.535108 3.094088 15 H 4.099368 5.218846 5.767745 4.198297 3.469076 16 H 3.084732 3.595485 4.351157 3.731492 2.887949 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 H 1.081757 1.807669 0.000000 14 C 1.327391 2.124047 2.126182 0.000000 15 H 2.126175 3.100691 2.524079 1.081753 0.000000 16 H 2.124051 2.514441 3.100702 1.083485 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997117 2.0441186 1.5307060 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585794275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 -0.000270 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157131616E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107753 0.000019955 -0.000060694 2 6 -0.000110732 -0.000015644 -0.000055812 3 6 -0.000192227 0.000013681 0.000050019 4 6 -0.000198032 -0.000017127 0.000058960 5 1 -0.000008733 0.000001332 -0.000003065 6 1 -0.000008457 -0.000000964 -0.000003995 7 1 -0.000016993 -0.000002019 0.000018157 8 1 -0.000016390 0.000003732 0.000024116 9 1 -0.000009928 -0.000002741 -0.000022855 10 1 -0.000008994 0.000001584 -0.000017186 11 6 0.000293578 -0.000246245 0.000009283 12 1 0.000292581 0.000160198 0.000249352 13 1 -0.000246501 0.000169941 -0.000254475 14 6 0.000291657 0.000244810 0.000010961 15 1 -0.000246148 -0.000166598 -0.000253423 16 1 0.000293073 -0.000163895 0.000250657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293578 RMS 0.000148929 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573321423 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 -0.835116 -1.503495 0.632931 2 6 0 -0.829737 1.507115 0.633227 3 6 0 -1.502785 0.737243 -0.225632 4 6 0 -1.507406 -0.731049 -0.224208 5 1 0 -0.866603 -2.582775 0.604002 6 1 0 -0.854408 2.586514 0.602175 7 1 0 -2.116954 1.189122 -1.010795 8 1 0 -2.127970 -1.180556 -1.005695 9 1 0 -0.205011 -1.116913 1.422245 10 1 0 -0.205857 1.118129 1.426283 11 6 0 2.229537 -0.668382 -0.423335 12 1 0 1.468959 -1.259719 -0.917541 13 1 0 2.981120 -1.268879 0.069763 14 6 0 2.232572 0.659006 -0.422138 15 1 0 2.986891 1.255168 0.072042 16 1 0 1.474684 1.254701 -0.915237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010615 0.000000 3 C 2.490747 1.335416 0.000000 4 C 1.335415 2.490744 1.468300 0.000000 5 H 1.080127 4.090161 3.480739 2.127311 0.000000 6 H 4.090170 1.080127 2.127313 3.480738 5.169304 7 H 3.405162 2.112074 1.094476 2.162712 4.289307 8 H 2.112074 3.405151 2.162709 1.094477 2.479595 9 H 1.081432 2.810402 2.799574 2.134463 1.804432 10 H 2.810389 1.081422 2.134460 2.799573 3.848301 11 C 3.347417 3.899777 3.993131 3.742769 3.782380 12 H 2.787857 3.917174 3.646623 3.101443 3.085518 13 H 3.864694 4.748291 4.921097 4.530182 4.100818 14 C 3.898755 3.348256 3.741341 3.994854 4.600760 15 H 4.746847 3.865883 4.529244 4.922553 5.464632 16 H 3.916586 2.787796 3.099781 3.648779 4.745096 6 7 8 9 10 6 H 0.000000 7 H 2.479597 0.000000 8 H 4.289292 2.369709 0.000000 9 H 3.848325 3.859146 3.097857 0.000000 10 H 1.804418 3.097851 3.859144 2.235046 0.000000 11 C 4.599645 4.763130 4.425983 3.087777 3.541730 12 H 4.743530 4.343304 3.598880 2.880481 3.735329 13 H 5.464320 5.761921 5.221802 3.464641 4.206516 14 C 3.780734 4.421077 4.768527 3.535173 3.094089 15 H 4.099890 5.217867 5.766808 4.199769 3.470791 16 H 3.082359 3.593508 4.349457 3.729578 2.885410 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805958 0.000000 14 C 1.327392 2.123684 2.125801 0.000000 15 H 2.125801 3.099685 2.524055 1.081027 0.000000 16 H 2.123681 2.514428 3.099683 1.082772 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): 4.0998422 2.0449977 1.5311793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707944887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144585519E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000101391 0.000000323 -0.000041980 2 6 -0.000105709 0.000000440 -0.000039010 3 6 -0.000202768 0.000000596 0.000037699 4 6 -0.000210293 0.000000243 0.000044264 5 1 -0.000009305 0.000000004 -0.000002887 6 1 -0.000008730 0.000000065 -0.000003460 7 1 -0.000023907 0.000000028 0.000008612 8 1 -0.000026354 0.000000062 0.000010716 9 1 -0.000000152 -0.000000135 -0.000010237 10 1 -0.000002361 0.000000186 -0.000008409 11 6 0.000296355 -0.000002009 0.000001218 12 1 -0.000005677 0.000001042 0.000051329 13 1 0.000055907 0.000000918 -0.000051878 14 6 0.000294711 0.000000463 0.000003737 15 1 0.000055637 -0.000001091 -0.000051475 16 1 -0.000005962 -0.000001134 0.000051759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296355 RMS 0.000079964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005561004 Magnitude of analytic gradient = 0.0005540087 Magnitude of difference = 0.0000076741 Angle between gradients (degrees)= 0.7622 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854375248 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70972 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841219 -1.503470 0.630723 2 6 0 -0.836148 1.507141 0.631224 3 6 0 -1.514570 0.737273 -0.223410 4 6 0 -1.519723 -0.731029 -0.221525 5 1 0 -0.873330 -2.582763 0.602303 6 1 0 -0.860653 2.586556 0.599996 7 1 0 -2.133218 1.189150 -1.005087 8 1 0 -2.146310 -1.180534 -0.998248 9 1 0 -0.205267 -1.116967 1.415429 10 1 0 -0.207993 1.118235 1.420974 11 6 0 2.247054 -0.668425 -0.423605 12 1 0 1.467219 -1.259676 -0.888559 13 1 0 3.018184 -1.268956 0.039829 14 6 0 2.249967 0.658952 -0.422222 15 1 0 3.023722 1.255114 0.042460 16 1 0 1.472699 1.254593 -0.885885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010616 0.000000 3 C 2.490758 1.335422 0.000000 4 C 1.335426 2.490755 1.468312 0.000000 5 H 1.080144 4.090175 3.480751 2.127307 0.000000 6 H 4.090188 1.080144 2.127311 3.480752 5.169334 7 H 3.405193 2.112113 1.094504 2.162737 4.289329 8 H 2.112131 3.405187 2.162742 1.094515 2.479615 9 H 1.081473 2.810503 2.799691 2.134564 1.804450 10 H 2.810482 1.081449 2.134542 2.799681 3.848412 11 C 3.368433 3.918149 4.020682 3.772714 3.801839 12 H 2.774263 3.907750 3.649834 3.105837 3.074313 13 H 3.911412 4.786683 4.963880 4.577147 4.145642 14 C 3.916656 3.369463 3.770596 4.022796 4.616639 15 H 4.784726 3.912640 4.575471 4.965616 5.498157 16 H 3.906563 2.774198 3.103268 3.652213 4.737496 6 7 8 9 10 6 H 0.000000 7 H 2.479608 0.000000 8 H 4.289319 2.369729 0.000000 9 H 3.848446 3.859283 3.097987 0.000000 10 H 1.804421 3.097949 3.859280 2.235210 0.000000 11 C 4.615247 4.793275 4.460283 3.097921 3.552729 12 H 4.735851 4.355855 3.616060 2.850602 3.714127 13 H 5.497648 5.802678 5.268532 3.507992 4.244345 14 C 3.799545 4.453442 4.800288 3.543871 3.106426 15 H 4.143905 5.262673 5.809017 4.235348 3.516109 16 H 3.070261 3.608480 4.363451 3.706200 2.857433 11 12 13 14 15 11 C 0.000000 12 H 1.083468 0.000000 13 H 1.081688 1.807618 0.000000 14 C 1.327381 2.123982 2.126142 0.000000 15 H 2.126130 3.100591 2.524077 1.081681 0.000000 16 H 2.123989 2.514277 3.100609 1.083475 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094906 2.0176890 1.5145012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999788653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000002 -0.000243 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642442069E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106816 0.000016327 -0.000045509 2 6 -0.000110733 -0.000010970 -0.000039376 3 6 -0.000172348 0.000009397 0.000040294 4 6 -0.000179974 -0.000013927 0.000051888 5 1 -0.000008812 0.000001157 -0.000001985 6 1 -0.000008434 -0.000000724 -0.000003192 7 1 -0.000015315 -0.000001190 0.000012926 8 1 -0.000014722 0.000003269 0.000020435 9 1 -0.000009810 -0.000002324 -0.000018687 10 1 -0.000008828 0.000000930 -0.000011605 11 6 0.000276433 -0.000219579 0.000000273 12 1 0.000271587 0.000141944 0.000209330 13 1 -0.000229538 0.000151951 -0.000215280 14 6 0.000272641 0.000218044 0.000002676 15 1 -0.000228320 -0.000147689 -0.000213548 16 1 0.000272989 -0.000146615 0.000211361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276433 RMS 0.000134075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542418152 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 -0.841155 -1.503474 0.630784 2 6 0 -0.836070 1.507144 0.631277 3 6 0 -1.514171 0.737272 -0.223586 4 6 0 -1.519303 -0.731030 -0.221715 5 1 0 -0.873220 -2.582767 0.602323 6 1 0 -0.860562 2.586560 0.600028 7 1 0 -2.132525 1.189148 -1.005480 8 1 0 -2.145535 -1.180535 -0.998692 9 1 0 -0.205593 -1.116974 1.415778 10 1 0 -0.208242 1.118244 1.421275 11 6 0 2.246601 -0.668425 -0.423488 12 1 0 1.466094 -1.259679 -0.885834 13 1 0 3.018425 -1.268938 0.037285 14 6 0 2.249515 0.658953 -0.422105 15 1 0 3.023965 1.255111 0.039915 16 1 0 1.471576 1.254584 -0.883159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010622 0.000000 3 C 2.490751 1.335408 0.000000 4 C 1.335407 2.490748 1.468312 0.000000 5 H 1.080145 4.090182 3.480748 2.127297 0.000000 6 H 4.090195 1.080145 2.127301 3.480747 5.169343 7 H 3.405174 2.112082 1.094492 2.162733 4.289315 8 H 2.112082 3.405160 2.162728 1.094492 2.479574 9 H 1.081451 2.810505 2.799664 2.134519 1.804435 10 H 2.810490 1.081438 2.134516 2.799663 3.848423 11 C 3.367942 3.917715 4.019869 3.771826 3.801353 12 H 2.771815 3.906007 3.648063 3.103727 3.072062 13 H 3.911982 4.787128 4.963603 4.576833 4.146121 14 C 3.916236 3.368958 3.769732 4.021965 4.616241 15 H 4.785192 3.913196 4.575179 4.965329 5.498515 16 H 3.904821 2.771738 3.101182 3.650415 4.736031 6 7 8 9 10 6 H 0.000000 7 H 2.479578 0.000000 8 H 4.289296 2.369729 0.000000 9 H 3.848453 3.859243 3.097915 0.000000 10 H 1.804416 3.097908 3.859239 2.235226 0.000000 11 C 4.614864 4.792289 4.459145 3.097959 3.552687 12 H 4.734413 4.354437 3.614258 2.848213 3.712232 13 H 5.498007 5.801882 5.267594 3.509648 4.245638 14 C 3.799079 4.452382 4.799233 3.543908 3.106375 15 H 4.144397 5.261805 5.808167 4.236724 3.517676 16 H 3.068040 3.606770 4.361954 3.704361 2.854958 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806092 0.000000 14 C 1.327381 2.123662 2.125800 0.000000 15 H 2.125800 3.099700 2.524056 1.081036 0.000000 16 H 2.123658 2.514270 3.099697 1.082837 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): 4.1096248 2.0184695 1.5149204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109856610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632400539E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000102489 0.000000495 -0.000029914 2 6 -0.000108143 0.000000481 -0.000026180 3 6 -0.000180080 0.000000508 0.000031429 4 6 -0.000189882 0.000000241 0.000040069 5 1 -0.000009433 0.000000022 -0.000001833 6 1 -0.000008688 0.000000062 -0.000002600 7 1 -0.000019917 0.000000019 0.000006461 8 1 -0.000023108 0.000000041 0.000009215 9 1 -0.000001747 -0.000000090 -0.000008094 10 1 -0.000004633 0.000000183 -0.000005722 11 6 0.000278490 -0.000001979 -0.000007009 12 1 -0.000000628 0.000000871 0.000043990 13 1 0.000047848 0.000000852 -0.000045926 14 6 0.000276014 0.000000304 -0.000003204 15 1 0.000047445 -0.000000978 -0.000045316 16 1 -0.000001048 -0.000001032 0.000044634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278490 RMS 0.000073972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000163 Magnitude of corrector gradient = 0.0005139578 Magnitude of analytic gradient = 0.0005124953 Magnitude of difference = 0.0000064904 Angle between gradients (degrees)= 0.7060 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847433405 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97074 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847884 -1.503432 0.629070 2 6 0 -0.843257 1.507176 0.629856 3 6 0 -1.525642 0.737301 -0.221589 4 6 0 -1.531558 -0.731009 -0.219034 5 1 0 -0.880701 -2.582736 0.601237 6 1 0 -0.867339 2.586606 0.598218 7 1 0 -2.147271 1.189167 -1.000917 8 1 0 -2.163337 -1.180523 -0.991550 9 1 0 -0.206953 -1.117001 1.409764 10 1 0 -0.212376 1.118367 1.417482 11 6 0 2.264685 -0.668480 -0.424251 12 1 0 1.467150 -1.259686 -0.858179 13 1 0 3.053869 -1.269000 0.007605 14 6 0 2.267395 0.658888 -0.422560 15 1 0 3.059023 1.255059 0.010820 16 1 0 1.472230 1.254461 -0.854892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010612 0.000000 3 C 2.490755 1.335409 0.000000 4 C 1.335413 2.490752 1.468324 0.000000 5 H 1.080161 4.090183 3.480752 2.127287 0.000000 6 H 4.090201 1.080162 2.127293 3.480755 5.169360 7 H 3.405195 2.112108 1.094512 2.162757 4.289329 8 H 2.112131 3.405187 2.162763 1.094527 2.479582 9 H 1.081483 2.810594 2.799766 2.134608 1.804448 10 H 2.810568 1.081452 2.134580 2.799753 3.848516 11 C 3.390385 3.937502 4.047699 3.802299 3.822231 12 H 2.762373 3.899712 3.653766 3.111311 3.064761 13 H 3.957885 4.825137 5.004967 4.622439 4.190363 14 C 3.935291 3.391656 3.799167 4.050343 4.633227 15 H 4.822388 3.959111 4.619658 5.007068 5.531608 16 H 3.897569 2.762214 3.107372 3.656384 4.730822 6 7 8 9 10 6 H 0.000000 7 H 2.479575 0.000000 8 H 4.289316 2.369763 0.000000 9 H 3.848561 3.859355 3.098029 0.000000 10 H 1.804410 3.097981 3.859350 2.235388 0.000000 11 C 4.631480 4.821695 4.493483 3.110269 3.566599 12 H 4.729154 4.368214 3.633799 2.822507 3.695210 13 H 5.530859 5.840510 5.312756 3.552761 4.284347 14 C 3.818984 4.483856 4.831001 3.554376 3.121880 15 H 4.187407 5.304097 5.848919 4.272038 3.563626 16 H 3.059367 3.623034 4.377804 3.684040 2.831978 11 12 13 14 15 11 C 0.000000 12 H 1.083457 0.000000 13 H 1.081636 1.807580 0.000000 14 C 1.327372 2.123931 2.126109 0.000000 15 H 2.126091 3.100510 2.524067 1.081625 0.000000 16 H 2.123944 2.514154 3.100539 1.083469 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182124 1.9907546 1.4981172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323543495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000003 -0.000219 0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180963024E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-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=8.44D-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=2.13D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102384 0.000013322 -0.000032811 2 6 -0.000107849 -0.000006535 -0.000024807 3 6 -0.000151099 0.000005316 0.000029925 4 6 -0.000161529 -0.000011242 0.000045393 5 1 -0.000008640 0.000001058 -0.000000953 6 1 -0.000008100 -0.000000541 -0.000002554 7 1 -0.000013439 -0.000000471 0.000007933 8 1 -0.000012998 0.000003024 0.000017596 9 1 -0.000009452 -0.000002084 -0.000015565 10 1 -0.000008548 0.000000392 -0.000006528 11 6 0.000255522 -0.000198121 -0.000006616 12 1 0.000253036 0.000126959 0.000176823 13 1 -0.000215917 0.000137781 -0.000183627 14 6 0.000248980 0.000196381 -0.000003129 15 1 -0.000213392 -0.000132000 -0.000180946 16 1 0.000255810 -0.000133239 0.000179865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255810 RMS 0.000121151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579325062 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 -0.847821 -1.503436 0.629120 2 6 0 -0.843176 1.507180 0.629895 3 6 0 -1.525293 0.737300 -0.221747 4 6 0 -1.531180 -0.731010 -0.219211 5 1 0 -0.880590 -2.582741 0.601242 6 1 0 -0.867253 2.586610 0.598241 7 1 0 -2.146682 1.189165 -1.001258 8 1 0 -2.162636 -1.180523 -0.991963 9 1 0 -0.207245 -1.117010 1.410082 10 1 0 -0.212562 1.118377 1.417732 11 6 0 2.264272 -0.668479 -0.424137 12 1 0 1.466150 -1.259695 -0.855549 13 1 0 3.054064 -1.268980 0.005153 14 6 0 2.266985 0.658889 -0.422446 15 1 0 3.059221 1.255062 0.008369 16 1 0 1.471233 1.254449 -0.852259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010620 0.000000 3 C 2.490752 1.335400 0.000000 4 C 1.335398 2.490748 1.468324 0.000000 5 H 1.080162 4.090192 3.480751 2.127280 0.000000 6 H 4.090210 1.080163 2.127286 3.480751 5.169370 7 H 3.405184 2.112090 1.094506 2.162756 4.289321 8 H 2.112090 3.405165 2.162750 1.094507 2.479549 9 H 1.081464 2.810599 2.799746 2.134571 1.804434 10 H 2.810582 1.081447 2.134566 2.799744 3.848531 11 C 3.389930 3.937094 4.046972 3.801495 3.821774 12 H 2.760093 3.898093 3.652180 3.109408 3.062659 13 H 3.958410 4.825541 5.004713 4.622144 4.190798 14 C 3.934902 3.391182 3.798394 4.049590 4.632853 15 H 4.822822 3.959616 4.619393 5.006801 5.531938 16 H 3.895950 2.759917 3.105503 3.654761 4.729457 6 7 8 9 10 6 H 0.000000 7 H 2.479554 0.000000 8 H 4.289296 2.369760 0.000000 9 H 3.848571 3.859329 3.097968 0.000000 10 H 1.804409 3.097958 3.859321 2.235407 0.000000 11 C 4.631125 4.820833 4.492453 3.110295 3.566517 12 H 4.727826 4.367001 3.632212 2.820229 3.693387 13 H 5.531189 5.839786 5.311876 3.554301 4.285522 14 C 3.818554 4.482931 4.830044 3.554404 3.121784 15 H 4.187859 5.303312 5.848122 4.273327 3.565045 16 H 3.057305 3.621570 4.376484 3.682294 2.829582 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806202 0.000000 14 C 1.327373 2.123648 2.125797 0.000000 15 H 2.125797 3.099714 2.524049 1.081046 0.000000 16 H 2.123642 2.514151 3.099710 1.082891 1.806208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183431 1.9914511 1.4984912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423179609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172690345E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099786 0.000000695 -0.000020060 2 6 -0.000107522 0.000000600 -0.000015131 3 6 -0.000156120 0.000000424 0.000024354 4 6 -0.000169320 0.000000248 0.000036088 5 1 -0.000009334 0.000000044 -0.000000879 6 1 -0.000008342 0.000000067 -0.000001932 7 1 -0.000015901 0.000000003 0.000004270 8 1 -0.000020209 0.000000025 0.000007994 9 1 -0.000002654 -0.000000044 -0.000006413 10 1 -0.000006563 0.000000193 -0.000003216 11 6 0.000256734 -0.000002013 -0.000013250 12 1 0.000002737 0.000000707 0.000037654 13 1 0.000040856 0.000000795 -0.000040689 14 6 0.000253046 0.000000088 -0.000007612 15 1 0.000040259 -0.000000863 -0.000039783 16 1 0.000002118 -0.000000969 0.000038605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256734 RMS 0.000067350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000128 Magnitude of corrector gradient = 0.0004676424 Magnitude of analytic gradient = 0.0004666136 Magnitude of difference = 0.0000055776 Angle between gradients (degrees)= 0.6724 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859345017 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23182 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855028 -1.503372 0.627846 2 6 0 -0.851103 1.507228 0.629071 3 6 0 -1.536273 0.737328 -0.220093 4 6 0 -1.543369 -0.730987 -0.216492 5 1 0 -0.888810 -2.582684 0.600836 6 1 0 -0.874403 2.586671 0.596699 7 1 0 -2.159482 1.189163 -0.998188 8 1 0 -2.180163 -1.180522 -0.984884 9 1 0 -0.209286 -1.117000 1.404604 10 1 0 -0.218909 1.118539 1.415698 11 6 0 2.282774 -0.668556 -0.425379 12 1 0 1.469455 -1.259774 -0.828921 13 1 0 3.088195 -1.269020 -0.024617 14 6 0 2.285144 0.658806 -0.423174 15 1 0 3.092703 1.255024 -0.020427 16 1 0 1.473864 1.254280 -0.824614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010603 0.000000 3 C 2.490750 1.335396 0.000000 4 C 1.335402 2.490745 1.468336 0.000000 5 H 1.080178 4.090183 3.480749 2.127265 0.000000 6 H 4.090208 1.080179 2.127273 3.480754 5.169377 7 H 3.405192 2.112106 1.094521 2.162781 4.289326 8 H 2.112135 3.405181 2.162788 1.094539 2.479548 9 H 1.081489 2.810685 2.799833 2.134651 1.804446 10 H 2.810654 1.081449 2.134615 2.799818 3.848612 11 C 3.413503 3.958167 4.074773 3.832350 3.843950 12 H 2.754038 3.894487 3.659711 3.119582 3.058711 13 H 4.003703 4.863428 5.044735 4.666657 4.234794 14 C 3.954786 3.415126 3.827615 4.078205 4.650789 15 H 4.859381 4.004879 4.662112 5.047360 5.564748 16 H 3.890761 2.753662 3.113456 3.662621 4.726143 6 7 8 9 10 6 H 0.000000 7 H 2.479540 0.000000 8 H 4.289308 2.369813 0.000000 9 H 3.848671 3.859412 3.098071 0.000000 10 H 1.804396 3.098009 3.859403 2.235586 0.000000 11 C 4.648538 4.849008 4.526916 3.124149 3.583530 12 H 4.724531 4.381224 3.653809 2.797712 3.680388 13 H 5.563683 5.876106 5.355889 3.597105 4.325723 14 C 3.839211 4.512940 4.861853 3.566012 3.140555 15 H 4.229900 5.342827 5.887715 4.308171 3.612182 16 H 3.051189 3.638073 4.393844 3.664065 2.811211 11 12 13 14 15 11 C 0.000000 12 H 1.083454 0.000000 13 H 1.081606 1.807571 0.000000 14 C 1.327366 2.123894 2.126088 0.000000 15 H 2.126060 3.100453 2.524052 1.081588 0.000000 16 H 2.123916 2.514061 3.100500 1.083475 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258943 1.9636487 1.4817228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9582394490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000392 -0.000001 -0.000052 Rot= 1.000000 0.000005 -0.000198 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770584140E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094780 0.000011288 -0.000023091 2 6 -0.000102851 -0.000002502 -0.000012182 3 6 -0.000128652 0.000001542 0.000018889 4 6 -0.000143642 -0.000009281 0.000040273 5 1 -0.000008255 0.000001128 0.000000080 6 1 -0.000007443 -0.000000509 -0.000002100 7 1 -0.000011085 -0.000000001 0.000003352 8 1 -0.000011132 0.000003176 0.000016108 9 1 -0.000009053 -0.000002132 -0.000013921 10 1 -0.000008543 0.000000080 -0.000002118 11 6 0.000232399 -0.000183456 -0.000011503 12 1 0.000239901 0.000115956 0.000151869 13 1 -0.000208977 0.000128846 -0.000159916 14 6 0.000221491 0.000181330 -0.000006363 15 1 -0.000204314 -0.000120435 -0.000155813 16 1 0.000244936 -0.000125030 0.000156436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244936 RMS 0.000110957 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 = 0.000000383 at pt 40 Maximum DWI gradient std dev = 0.574449276 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 -0.854967 -1.503378 0.627891 2 6 0 -0.851014 1.507233 0.629099 3 6 0 -1.535957 0.737327 -0.220237 4 6 0 -1.543011 -0.730987 -0.216664 5 1 0 -0.888693 -2.582690 0.600830 6 1 0 -0.874321 2.586676 0.596719 7 1 0 -2.158976 1.189160 -0.998484 8 1 0 -2.179488 -1.180521 -0.985294 9 1 0 -0.209573 -1.117011 1.404917 10 1 0 -0.219037 1.118551 1.415903 11 6 0 2.282384 -0.668555 -0.425265 12 1 0 1.468548 -1.259790 -0.826334 13 1 0 3.088338 -1.268994 -0.027025 14 6 0 2.284757 0.658806 -0.423061 15 1 0 3.092850 1.255034 -0.022834 16 1 0 1.472962 1.254263 -0.822022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010613 0.000000 3 C 2.490748 1.335392 0.000000 4 C 1.335390 2.490744 1.468336 0.000000 5 H 1.080178 4.090194 3.480749 2.127260 0.000000 6 H 4.090218 1.080180 2.127268 3.480751 5.169387 7 H 3.405186 2.112099 1.094520 2.162781 4.289321 8 H 2.112098 3.405162 2.162773 1.094521 2.479520 9 H 1.081472 2.810693 2.799819 2.134618 1.804432 10 H 2.810672 1.081448 2.134611 2.799817 3.848632 11 C 3.413069 3.957767 4.074098 3.831587 3.843503 12 H 2.751877 3.892951 3.658262 3.117822 3.056705 13 H 4.004186 4.863788 5.044478 4.666348 4.235183 14 C 3.954416 3.414664 3.826899 4.077491 4.650423 15 H 4.859788 4.005332 4.661850 5.047084 5.565049 16 H 3.889227 2.751475 3.111746 3.661116 4.724842 6 7 8 9 10 6 H 0.000000 7 H 2.479528 0.000000 8 H 4.289289 2.369807 0.000000 9 H 3.848684 3.859395 3.098016 0.000000 10 H 1.804397 3.098001 3.859384 2.235609 0.000000 11 C 4.648201 4.848233 4.525930 3.124185 3.583400 12 H 4.723284 4.380174 3.652358 2.795524 3.678597 13 H 5.563984 5.875420 5.355007 3.598580 4.326794 14 C 3.838803 4.512112 4.860938 3.566050 3.140404 15 H 4.230315 5.342089 5.886919 4.309416 3.613473 16 H 3.049245 3.636805 4.392633 3.662393 2.808842 11 12 13 14 15 11 C 0.000000 12 H 1.082933 0.000000 13 H 1.081057 1.806294 0.000000 14 C 1.327366 2.123638 2.125794 0.000000 15 H 2.125795 3.099728 2.524036 1.081057 0.000000 16 H 2.123631 2.514060 3.099723 1.082935 1.806305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260175 1.9642936 1.4820705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675314826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763397473E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093583 0.000000937 -0.000012612 2 6 -0.000104661 0.000000864 -0.000005733 3 6 -0.000131172 0.000000351 0.000016391 4 6 -0.000149707 0.000000274 0.000032962 5 1 -0.000009078 0.000000072 -0.000000002 6 1 -0.000007704 0.000000083 -0.000001495 7 1 -0.000011787 -0.000000028 0.000001964 8 1 -0.000017854 0.000000016 0.000007217 9 1 -0.000002796 0.000000003 -0.000005310 10 1 -0.000008323 0.000000229 -0.000000811 11 6 0.000232427 -0.000002211 -0.000017907 12 1 0.000004853 0.000000567 0.000032383 13 1 0.000034750 0.000000799 -0.000036342 14 6 0.000226859 -0.000000177 -0.000009512 15 1 0.000033849 -0.000000781 -0.000034989 16 1 0.000003926 -0.000000997 0.000033796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232427 RMS 0.000060325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004187285 Magnitude of analytic gradient = 0.0004179435 Magnitude of difference = 0.0000051067 Angle between gradients (degrees)= 0.6911 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000428 at pt 168 Maximum DWI gradient std dev = 0.865423358 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49294 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001473 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 -0.338777 -1.404723 0.509545 2 6 0 -0.332687 1.406090 0.509287 3 6 0 -1.233738 0.702190 -0.283163 4 6 0 -1.236960 -0.697193 -0.282825 5 1 0 -0.239675 -2.477075 0.402191 6 1 0 -0.228875 2.477957 0.401379 7 1 0 -1.822187 1.229132 -1.033539 8 1 0 -1.828204 -1.221823 -1.032625 9 1 0 -0.052086 -1.043678 1.493155 10 1 0 -0.048591 1.044383 1.493431 11 6 0 1.465311 -0.701168 -0.243783 12 1 0 1.326082 -1.242508 -1.172318 13 1 0 2.017815 -1.249192 0.509822 14 6 0 1.468537 0.695214 -0.242852 15 1 0 2.023614 1.239479 0.511612 16 1 0 1.332456 1.238438 -1.170774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810820 0.000000 3 C 2.422483 1.391167 0.000000 4 C 1.391108 2.422592 1.399387 0.000000 5 H 1.082259 3.885756 3.400824 2.152163 0.000000 6 H 3.885741 1.082275 2.152137 3.400874 4.955044 7 H 3.393936 2.151798 1.089497 2.148672 4.278041 8 H 2.151774 3.394111 2.148699 1.089498 2.481487 9 H 1.086294 2.654825 2.756749 2.162888 1.811083 10 H 2.655252 1.086316 2.162858 2.756881 3.691610 11 C 2.077794 2.870618 3.042340 2.702556 2.545213 12 H 2.372074 3.548856 3.335435 2.767264 2.540637 13 H 2.361718 3.546178 3.874185 3.395077 2.572070 14 C 2.870927 2.077370 2.702585 3.043043 3.660258 15 H 3.545801 2.362185 3.395687 3.874683 4.352841 16 H 3.550041 2.371374 2.767810 3.337217 4.330226 6 7 8 9 10 6 H 0.000000 7 H 2.481369 0.000000 8 H 4.278152 2.450962 0.000000 9 H 3.691225 3.831854 3.092878 0.000000 10 H 1.811136 3.092790 3.831928 2.088064 0.000000 11 C 3.659690 3.893252 3.426456 2.331686 2.890806 12 H 4.328541 4.004979 3.157446 3.007263 3.771712 13 H 4.353276 4.823864 4.143881 2.300797 3.240062 14 C 2.544487 3.426239 3.894518 2.889595 2.332011 15 H 2.572874 4.144608 4.824850 3.238018 2.301317 16 H 2.538863 3.157640 4.007710 3.771144 3.007148 11 12 13 14 15 11 C 0.000000 12 H 1.083795 0.000000 13 H 1.083287 1.818828 0.000000 14 C 1.396386 2.153826 2.156140 0.000000 15 H 2.156022 3.079355 2.488679 1.083306 0.000000 16 H 2.153841 2.480954 3.079354 1.083813 1.818825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150352 3.9045360 2.4735781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645556587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.002129 0.000008 0.000321 Rot= 0.999953 0.000000 0.009669 -0.000012 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554882157 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015778719 0.003652855 -0.003225812 2 6 0.015750886 -0.003726927 -0.003233874 3 6 -0.002107857 -0.005609159 -0.002578539 4 6 -0.002085618 0.005639398 -0.002592444 5 1 0.000260569 0.000207940 -0.000184495 6 1 0.000257647 -0.000207640 -0.000173572 7 1 -0.000448730 0.000186233 0.000575404 8 1 -0.000441690 -0.000182351 0.000568319 9 1 -0.001181968 -0.000426387 0.000505500 10 1 -0.001157769 0.000427472 0.000483838 11 6 -0.014004925 -0.008076657 0.005647737 12 1 0.000868555 0.000313243 -0.000222406 13 1 0.000822673 0.000327732 -0.000493277 14 6 -0.013979256 0.008119586 0.005636881 15 1 0.000796508 -0.000321456 -0.000487829 16 1 0.000872255 -0.000323882 -0.000225430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778719 RMS 0.005053442 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 = 0.000018510 at pt 46 Maximum DWI gradient std dev = 0.026372369 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # 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 -0.321498 -1.400733 0.505753 2 6 0 -0.315430 1.402027 0.505490 3 6 0 -1.236018 0.696061 -0.285950 4 6 0 -1.239203 -0.691036 -0.285624 5 1 0 -0.236698 -2.474801 0.399919 6 1 0 -0.225959 2.475689 0.399221 7 1 0 -1.828643 1.231965 -1.026122 8 1 0 -1.834567 -1.224596 -1.025293 9 1 0 -0.067190 -1.048800 1.501934 10 1 0 -0.063446 1.049495 1.502054 11 6 0 1.449870 -0.709789 -0.237516 12 1 0 1.337572 -1.239264 -1.176757 13 1 0 2.029903 -1.245825 0.504330 14 6 0 1.453120 0.703882 -0.236603 15 1 0 2.035456 1.236147 0.506172 16 1 0 1.343985 1.235076 -1.175266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802767 0.000000 3 C 2.420678 1.404367 0.000000 4 C 1.404325 2.420771 1.387100 0.000000 5 H 1.082596 3.879064 3.394616 2.157962 0.000000 6 H 3.879062 1.082612 2.157952 3.394676 4.950502 7 H 3.398415 2.159762 1.089152 2.143294 4.278784 8 H 2.159746 3.398562 2.143318 1.089154 2.479400 9 H 1.086695 2.657269 2.758120 2.167250 1.810152 10 H 2.657598 1.086699 2.167210 2.758196 3.696671 11 C 2.041469 2.850984 3.031955 2.689568 2.523113 12 H 2.368422 3.541015 3.341015 2.781086 2.547702 13 H 2.356499 3.537190 3.880941 3.408647 2.580458 14 C 2.851275 2.041048 2.689602 3.032623 3.655772 15 H 3.536717 2.356731 3.409060 3.881284 4.352598 16 H 3.542195 2.367799 2.781696 3.342788 4.329313 6 7 8 9 10 6 H 0.000000 7 H 2.479325 0.000000 8 H 4.278899 2.456568 0.000000 9 H 3.696377 3.833493 3.088916 0.000000 10 H 1.810160 3.088833 3.833516 2.098298 0.000000 11 C 3.655285 3.891138 3.416599 2.332827 2.900226 12 H 4.327726 4.019276 3.175787 3.030679 3.791740 13 H 4.353118 4.834264 4.156240 2.330629 3.262830 14 C 2.522475 3.416457 3.892293 2.899267 2.332884 15 H 2.581066 4.156827 4.835052 3.260927 2.330668 16 H 2.546146 3.176134 4.021899 3.791425 3.030404 11 12 13 14 15 11 C 0.000000 12 H 1.084033 0.000000 13 H 1.083563 1.818081 0.000000 14 C 1.413675 2.161725 2.164029 0.000000 15 H 2.163943 3.073589 2.481979 1.083576 0.000000 16 H 2.161732 2.474348 3.073499 1.084050 1.818067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260423 3.9382527 2.4886185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405315425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000204 -0.000001 0.000166 Rot= 1.000000 -0.000001 -0.000053 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107303158570 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.06D-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=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.032890969 0.007787906 -0.007414584 2 6 0.032864132 -0.007924590 -0.007412595 3 6 -0.004053386 -0.010425200 -0.005155040 4 6 -0.003996034 0.010456212 -0.005167080 5 1 0.000498104 0.000407416 -0.000366677 6 1 0.000490613 -0.000407833 -0.000359268 7 1 -0.001044751 0.000456413 0.001257409 8 1 -0.001038429 -0.000449176 0.001250656 9 1 -0.002369274 -0.000870579 0.001123773 10 1 -0.002353685 0.000875796 0.001117776 11 6 -0.029492806 -0.016191367 0.012078218 12 1 0.001761451 0.000629536 -0.000539789 13 1 0.001769235 0.000646519 -0.000964691 14 6 -0.029444225 0.016299663 0.012055939 15 1 0.001753029 -0.000647264 -0.000960059 16 1 0.001765056 -0.000643452 -0.000543988 ------------------------------------------------------------------- Cartesian Forces: Max 0.032890969 RMS 0.010501283 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 = 0.000013449 at pt 17 Maximum DWI gradient std dev = 0.010484481 at pt 17 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # 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 -0.304119 -1.396673 0.501726 2 6 0 -0.298064 1.397895 0.501466 3 6 0 -1.238130 0.690712 -0.288673 4 6 0 -1.241287 -0.685672 -0.288353 5 1 0 -0.233626 -2.472454 0.397652 6 1 0 -0.222930 2.473339 0.396993 7 1 0 -1.835593 1.235053 -1.018075 8 1 0 -1.841486 -1.227638 -1.017280 9 1 0 -0.081769 -1.054110 1.509508 10 1 0 -0.077951 1.054849 1.509587 11 6 0 1.434257 -0.718278 -0.231083 12 1 0 1.348452 -1.235455 -1.180553 13 1 0 2.041358 -1.241952 0.498656 14 6 0 1.437534 0.712430 -0.230181 15 1 0 2.046819 1.232256 0.500518 16 1 0 1.354888 1.231188 -1.179088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.794574 0.000000 3 C 2.419562 1.417093 0.000000 4 C 1.417050 2.419656 1.376388 0.000000 5 H 1.083100 3.872276 3.389054 2.163000 0.000000 6 H 3.872280 1.083116 2.162991 3.389115 4.945804 7 H 3.403115 2.167837 1.088713 2.138897 4.279741 8 H 2.167821 3.403257 2.138918 1.088715 2.477259 9 H 1.087388 2.659936 2.759534 2.170836 1.808586 10 H 2.660243 1.087400 2.170796 2.759593 3.701688 11 C 2.004789 2.831210 3.021625 2.676355 2.500855 12 H 2.363692 3.531958 3.346039 2.793748 2.554186 13 H 2.350577 3.527279 3.887174 3.421197 2.588415 14 C 2.831494 2.004363 2.676392 3.022277 3.651087 15 H 3.526780 2.350726 3.421547 3.887468 4.351538 16 H 3.533142 2.363113 2.794405 3.347818 4.327406 6 7 8 9 10 6 H 0.000000 7 H 2.477187 0.000000 8 H 4.279851 2.462698 0.000000 9 H 3.701421 3.834689 3.084051 0.000000 10 H 1.808591 3.083968 3.834692 2.108962 0.000000 11 C 3.650639 3.889316 3.407058 2.332547 2.908725 12 H 4.325858 4.033355 3.194123 3.052023 3.810114 13 H 4.352094 4.844252 4.168303 2.358978 3.284622 14 C 2.500257 3.406945 3.890419 2.907828 2.332539 15 H 2.588969 4.168843 4.844967 3.282746 2.358885 16 H 2.552740 3.194544 4.035940 3.809871 3.051737 11 12 13 14 15 11 C 0.000000 12 H 1.084586 0.000000 13 H 1.084125 1.816564 0.000000 14 C 1.430712 2.169193 2.171501 0.000000 15 H 2.171418 3.066482 2.474215 1.084144 0.000000 16 H 2.169200 2.466652 3.066348 1.084604 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): 4.4372874 3.9730859 2.5035120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268809137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100385931072 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046271280 0.011324138 -0.011343183 2 6 0.046234043 -0.011517288 -0.011330930 3 6 -0.005005236 -0.012391953 -0.006874101 4 6 -0.004939541 0.012426055 -0.006887133 5 1 0.000739980 0.000572513 -0.000538301 6 1 0.000730791 -0.000573726 -0.000531073 7 1 -0.001587889 0.000719825 0.001900247 8 1 -0.001582356 -0.000709647 0.001893670 9 1 -0.003185401 -0.001231548 0.001427281 10 1 -0.003171417 0.001242063 0.001419524 11 6 -0.041977908 -0.021854380 0.017450040 12 1 0.002316606 0.000955257 -0.000663684 13 1 0.002381171 0.000976204 -0.001340366 14 6 -0.041907510 0.022015053 0.017423746 15 1 0.002362758 -0.000980130 -0.001336959 16 1 0.002320629 -0.000972436 -0.000668779 ------------------------------------------------------------------- Cartesian Forces: Max 0.046271280 RMS 0.014727055 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006507679 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78378 # 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 -0.286644 -1.392337 0.497245 2 6 0 -0.280604 1.393486 0.496991 3 6 0 -1.239886 0.686368 -0.291196 4 6 0 -1.243020 -0.681317 -0.290880 5 1 0 -0.230076 -2.469891 0.395124 6 1 0 -0.219419 2.470770 0.394495 7 1 0 -1.842987 1.238473 -1.009280 8 1 0 -1.848859 -1.231012 -1.008511 9 1 0 -0.095583 -1.059516 1.515810 10 1 0 -0.091709 1.060302 1.515856 11 6 0 1.418291 -0.726317 -0.224400 12 1 0 1.358372 -1.231119 -1.183495 13 1 0 2.051844 -1.237546 0.492916 14 6 0 1.421594 0.720531 -0.223508 15 1 0 2.057226 1.227831 0.494791 16 1 0 1.364826 1.226778 -1.182053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.785829 0.000000 3 C 2.418951 1.428802 0.000000 4 C 1.428757 2.419048 1.367688 0.000000 5 H 1.083860 3.865050 3.384187 2.166946 0.000000 6 H 3.865058 1.083877 2.166937 3.384250 4.940672 7 H 3.407783 2.175757 1.088207 2.135802 4.280864 8 H 2.175740 3.407924 2.135822 1.088209 2.474969 9 H 1.088461 2.662601 2.760944 2.173424 1.806428 10 H 2.662895 1.088476 2.173379 2.760988 3.706407 11 C 1.967525 2.810732 3.010987 2.662521 2.478098 12 H 2.357320 3.521196 3.350209 2.804690 2.559250 13 H 2.343609 3.516057 3.892526 3.432179 2.595264 14 C 2.811009 1.967096 2.662560 3.011625 3.645478 15 H 3.515538 2.343692 3.432478 3.892781 4.349118 16 H 3.522380 2.356782 2.805387 3.351996 4.323952 6 7 8 9 10 6 H 0.000000 7 H 2.474896 0.000000 8 H 4.280968 2.469492 0.000000 9 H 3.706157 3.835395 3.078243 0.000000 10 H 1.806428 3.078154 3.835379 2.119822 0.000000 11 C 3.645063 3.887463 3.397619 2.330486 2.915579 12 H 4.322436 4.046966 3.212001 3.070778 3.826205 13 H 4.349704 4.853552 4.179690 2.385256 3.304744 14 C 2.477537 3.397527 3.888524 2.914725 2.330433 15 H 2.595779 4.180191 4.854207 3.302881 2.385070 16 H 2.557900 3.212483 4.049521 3.826016 3.070493 11 12 13 14 15 11 C 0.000000 12 H 1.085485 0.000000 13 H 1.085028 1.814193 0.000000 14 C 1.446852 2.175893 2.178197 0.000000 15 H 2.178111 3.058017 2.465383 1.085050 0.000000 16 H 2.175900 2.457906 3.057844 1.085504 1.814173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499506 4.0103411 2.5188685 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344286022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916135394062E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054822457 0.014126576 -0.014765726 2 6 0.054771998 -0.014354722 -0.014747240 3 6 -0.004831233 -0.011830836 -0.007520508 4 6 -0.004769388 0.011864224 -0.007533939 5 1 0.001011208 0.000720120 -0.000706852 6 1 0.001000986 -0.000722451 -0.000699762 7 1 -0.001977377 0.000933069 0.002430683 8 1 -0.001973025 -0.000920875 0.002424364 9 1 -0.003516239 -0.001453071 0.001376107 10 1 -0.003502531 0.001465541 0.001368555 11 6 -0.050541561 -0.024372594 0.021343141 12 1 0.002450929 0.001242931 -0.000575561 13 1 0.002539399 0.001268851 -0.001563025 14 6 -0.050459919 0.024567757 0.021310477 15 1 0.002519700 -0.001272831 -0.001559698 16 1 0.002454596 -0.001261689 -0.000581015 ------------------------------------------------------------------- Cartesian Forces: Max 0.054822457 RMS 0.017434049 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 = 0.000018831 at pt 45 Maximum DWI gradient std dev = 0.004533081 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04503 # 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 -0.269126 -1.387717 0.492290 2 6 0 -0.263103 1.388793 0.492041 3 6 0 -1.241252 0.682951 -0.293497 4 6 0 -1.244368 -0.677890 -0.293185 5 1 0 -0.225896 -2.467092 0.392264 6 1 0 -0.215277 2.467960 0.391660 7 1 0 -1.850696 1.242193 -0.999743 8 1 0 -1.856554 -1.234685 -0.998996 9 1 0 -0.108344 -1.064908 1.520724 10 1 0 -0.104421 1.065741 1.520743 11 6 0 1.401992 -0.733829 -0.217468 12 1 0 1.367061 -1.226303 -1.185487 13 1 0 2.061053 -1.232653 0.487251 14 6 0 1.405322 0.728106 -0.216587 15 1 0 2.066362 1.222923 0.489137 16 1 0 1.373527 1.221895 -1.184067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.776516 0.000000 3 C 2.418710 1.439465 0.000000 4 C 1.439417 2.418810 1.360845 0.000000 5 H 1.084861 3.857354 3.379939 2.169877 0.000000 6 H 3.857365 1.084881 2.169867 3.380002 4.935063 7 H 3.412323 2.183429 1.087638 2.133911 4.282108 8 H 2.183410 3.412465 2.133929 1.087640 2.472544 9 H 1.089831 2.665106 2.762226 2.174994 1.803707 10 H 2.665389 1.089849 2.174944 2.762258 3.710678 11 C 1.929756 2.789529 2.999965 2.648034 2.454789 12 H 2.349063 3.508599 3.353237 2.813632 2.562492 13 H 2.335337 3.503384 3.896707 3.441315 2.600576 14 C 2.789800 1.929327 2.648076 3.000592 3.638799 15 H 3.502849 2.335364 3.441569 3.896929 4.345117 16 H 3.509779 2.348564 2.814364 3.355031 4.318749 6 7 8 9 10 6 H 0.000000 7 H 2.472468 0.000000 8 H 4.282207 2.476886 0.000000 9 H 3.710442 3.835526 3.071490 0.000000 10 H 1.803701 3.071394 3.835494 2.130653 0.000000 11 C 3.638413 3.885434 3.388181 2.326379 2.920464 12 H 4.317264 4.059795 3.229016 3.086494 3.839585 13 H 4.345728 4.861871 4.190057 2.408835 3.322649 14 C 2.454261 3.388107 3.886457 2.919646 2.326292 15 H 2.601056 4.190522 4.862474 3.320797 2.408571 16 H 2.561229 3.229551 4.062323 3.839440 3.086213 11 12 13 14 15 11 C 0.000000 12 H 1.086652 0.000000 13 H 1.086193 1.810999 0.000000 14 C 1.461939 2.181731 2.184020 0.000000 15 H 2.183932 3.048294 2.455582 1.086215 0.000000 16 H 2.181738 2.448207 3.048081 1.086672 1.810975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644023 4.0503299 2.5348476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5669422780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817373639479E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.88D-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 0.059545666 0.016211639 -0.017611754 2 6 0.059481756 -0.016457878 -0.017588275 3 6 -0.003940971 -0.010017490 -0.007425795 4 6 -0.003888227 0.010047352 -0.007439164 5 1 0.001291437 0.000843758 -0.000868635 6 1 0.001280648 -0.000847318 -0.000861745 7 1 -0.002220852 0.001091673 0.002847517 8 1 -0.002217712 -0.001078241 0.002841578 9 1 -0.003476535 -0.001552081 0.001111795 10 1 -0.003463057 0.001564544 0.001104798 11 6 -0.055876770 -0.024615063 0.023971705 12 1 0.002277411 0.001468185 -0.000363916 13 1 0.002369134 0.001497209 -0.001641963 14 6 -0.055791092 0.024830594 0.023932181 15 1 0.002348979 -0.001499876 -0.001638814 16 1 0.002280185 -0.001487006 -0.000369513 ------------------------------------------------------------------- Cartesian Forces: Max 0.059545666 RMS 0.018977042 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 = 0.000014010 at pt 45 Maximum DWI gradient std dev = 0.003306138 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30627 # 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 -0.251618 -1.382839 0.486868 2 6 0 -0.245616 1.383843 0.486627 3 6 0 -1.242226 0.680325 -0.295576 4 6 0 -1.245328 -0.675256 -0.295268 5 1 0 -0.221003 -2.464062 0.389021 6 1 0 -0.210421 2.464916 0.388440 7 1 0 -1.858615 1.246172 -0.989464 8 1 0 -1.864465 -1.238616 -0.988737 9 1 0 -0.119840 -1.070201 1.524229 10 1 0 -0.115873 1.071074 1.524225 11 6 0 1.385410 -0.740783 -0.210304 12 1 0 1.374331 -1.221073 -1.186515 13 1 0 2.068790 -1.227344 0.481805 14 6 0 1.388764 0.735124 -0.209435 15 1 0 2.074030 1.217607 0.483701 16 1 0 1.380806 1.216602 -1.185114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.766689 0.000000 3 C 2.418712 1.449142 0.000000 4 C 1.449093 2.418817 1.355584 0.000000 5 H 1.086073 3.849222 3.376201 2.171940 0.000000 6 H 3.849235 1.086093 2.171927 3.376266 4.928990 7 H 3.416679 2.190792 1.087014 2.133053 4.283437 8 H 2.190773 3.416821 2.133069 1.087016 2.470001 9 H 1.091433 2.667352 2.763291 2.175608 1.800494 10 H 2.667626 1.091452 2.175553 2.763312 3.714422 11 C 1.891598 2.767670 2.988527 2.632926 2.430935 12 H 2.338822 3.494170 3.354916 2.820435 2.563675 13 H 2.325618 3.489240 3.899532 3.448482 2.604080 14 C 2.767934 1.891173 2.632971 2.989144 3.631018 15 H 3.488692 2.325596 3.448695 3.899726 4.339450 16 H 3.495343 2.338362 2.821200 3.356715 4.311726 6 7 8 9 10 6 H 0.000000 7 H 2.469920 0.000000 8 H 4.283530 2.484794 0.000000 9 H 3.714199 3.835045 3.063833 0.000000 10 H 1.800484 3.063731 3.834999 2.141278 0.000000 11 C 3.630659 3.883141 3.378681 2.320107 2.923229 12 H 4.310272 4.071618 3.244877 3.098942 3.850034 13 H 4.340082 4.869028 4.199181 2.429289 3.337981 14 C 2.430439 3.378623 3.884130 2.922443 2.319994 15 H 2.604529 4.199611 4.869584 3.336140 2.428958 16 H 2.562493 3.245459 4.074119 3.849928 3.098668 11 12 13 14 15 11 C 0.000000 12 H 1.088021 0.000000 13 H 1.087550 1.807099 0.000000 14 C 1.475911 2.186687 2.188956 0.000000 15 H 2.188866 3.037493 2.444958 1.087574 0.000000 16 H 2.186694 2.437684 3.037238 1.088042 1.807071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808234 4.0931497 2.5515158 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7261484305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712938293898E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-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 0.061508924 0.017590647 -0.019828373 2 6 0.061432280 -0.017842691 -0.019800610 3 6 -0.002731839 -0.007918987 -0.006931149 4 6 -0.002688938 0.007944030 -0.006944292 5 1 0.001555009 0.000934959 -0.001017259 6 1 0.001544015 -0.000939704 -0.001010619 7 1 -0.002348489 0.001199340 0.003167791 8 1 -0.002346436 -0.001185280 0.003162303 9 1 -0.003200514 -0.001562910 0.000753340 10 1 -0.003187453 0.001574193 0.000747109 11 6 -0.058730142 -0.023504906 0.025589347 12 1 0.001921085 0.001627450 -0.000106550 13 1 0.002006912 0.001655340 -0.001607444 14 6 -0.058644204 0.023729913 0.025543235 15 1 0.001987069 -0.001656092 -0.001604636 16 1 0.001922721 -0.001645304 -0.000112194 ------------------------------------------------------------------- Cartesian Forces: Max 0.061508924 RMS 0.019694887 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 = 0.000010193 at pt 45 Maximum DWI gradient std dev = 0.002477363 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56752 # 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 -0.234169 -1.377752 0.481006 2 6 0 -0.228190 1.378685 0.480773 3 6 0 -1.242822 0.678332 -0.297444 4 6 0 -1.245913 -0.673257 -0.297140 5 1 0 -0.215367 -2.460833 0.385363 6 1 0 -0.204823 2.461670 0.384804 7 1 0 -1.866672 1.250368 -0.978432 8 1 0 -1.872517 -1.242764 -0.977721 9 1 0 -0.129958 -1.075341 1.526380 10 1 0 -0.125947 1.076250 1.526357 11 6 0 1.368603 -0.747180 -0.202930 12 1 0 1.380098 -1.215491 -1.186627 13 1 0 2.074974 -1.221698 0.476703 14 6 0 1.371981 0.741585 -0.202074 15 1 0 2.080149 1.211960 0.478608 16 1 0 1.386577 1.210962 -1.185246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756443 0.000000 3 C 2.418852 1.457942 0.000000 4 C 1.457893 2.418961 1.351592 0.000000 5 H 1.087458 3.840724 3.372869 2.173307 0.000000 6 H 3.840738 1.087480 2.173292 3.372934 4.922514 7 H 3.420824 2.197810 1.086351 2.133033 4.284828 8 H 2.197792 3.420966 2.133050 1.086352 2.467354 9 H 1.093216 2.669304 2.764086 2.175375 1.796887 10 H 2.669568 1.093236 2.175316 2.764098 3.717636 11 C 1.853177 2.745268 2.976669 2.617257 2.406586 12 H 2.326625 3.478011 3.355133 2.825091 2.562722 13 H 2.314414 3.473697 3.900922 3.453682 2.605660 14 C 2.745524 1.852761 2.617306 2.977278 3.622187 15 H 3.473137 2.314353 3.453860 3.901092 4.332147 16 H 3.479174 2.326203 2.825885 3.356936 4.302920 6 7 8 9 10 6 H 0.000000 7 H 2.467267 0.000000 8 H 4.284916 2.493139 0.000000 9 H 3.717425 3.833951 3.055334 0.000000 10 H 1.796872 3.055226 3.833893 2.151595 0.000000 11 C 3.621853 3.880542 3.369089 2.311685 2.923869 12 H 4.301497 4.082318 3.259431 3.108106 3.857529 13 H 4.332795 4.874946 4.206956 2.446419 3.350581 14 C 2.406123 3.369045 3.881499 2.923114 2.311550 15 H 2.606082 4.207355 4.875462 3.348753 2.446028 16 H 2.561617 3.260054 4.084792 3.857457 3.107839 11 12 13 14 15 11 C 0.000000 12 H 1.089545 0.000000 13 H 1.089050 1.802654 0.000000 14 C 1.488769 2.190789 2.193038 0.000000 15 H 2.192949 3.025822 2.433664 1.089074 0.000000 16 H 2.190797 2.426462 3.025525 1.089566 1.802624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992514 4.1387568 2.5688728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9122180796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606627039425E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061403935 0.018278772 -0.021383332 2 6 0.061315818 -0.018527370 -0.021351770 3 6 -0.001451075 -0.006006704 -0.006249667 4 6 -0.001416622 0.006026627 -0.006262555 5 1 0.001780945 0.000988632 -0.001148140 6 1 0.001770043 -0.000994388 -0.001141790 7 1 -0.002387579 0.001261420 0.003406475 8 1 -0.002386426 -0.001247205 0.003401467 9 1 -0.002791144 -0.001516313 0.000377403 10 1 -0.002778736 0.001525794 0.000372080 11 6 -0.059594432 -0.021635489 0.026361297 12 1 0.001477592 0.001725672 0.000145860 13 1 0.001554197 0.001746310 -0.001489598 14 6 -0.059509862 0.021861256 0.026309325 15 1 0.001535295 -0.001745035 -0.001487280 16 1 0.001478050 -0.001741976 0.000140226 ------------------------------------------------------------------- Cartesian Forces: Max 0.061403935 RMS 0.019788550 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= -0.0038957337 Current lowest Hessian eigenvalue = 0.0003056713 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001968384 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82878 # 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 -0.216820 -1.372510 0.474736 2 6 0 -0.210867 1.373373 0.474514 3 6 0 -1.243062 0.676826 -0.299122 4 6 0 -1.246144 -0.671746 -0.298822 5 1 0 -0.208993 -2.457450 0.381258 6 1 0 -0.198485 2.458266 0.380720 7 1 0 -1.874827 1.254752 -0.966604 8 1 0 -1.880669 -1.247099 -0.965910 9 1 0 -0.138664 -1.080321 1.527281 10 1 0 -0.134613 1.081259 1.527241 11 6 0 1.351626 -0.753041 -0.195369 12 1 0 1.384359 -1.209601 -1.185911 13 1 0 2.079611 -1.215779 0.472041 14 6 0 1.355029 0.747509 -0.194529 15 1 0 2.084722 1.206048 0.473952 16 1 0 1.390838 1.205021 -1.184550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745889 0.000000 3 C 2.419051 1.465986 0.000000 4 C 1.465937 2.419165 1.348576 0.000000 5 H 1.088988 3.831958 3.369852 2.174150 0.000000 6 H 3.831973 1.089010 2.174133 3.369917 4.915727 7 H 3.424756 2.204462 1.085659 2.133675 4.286277 8 H 2.204446 3.424898 2.133691 1.085661 2.464612 9 H 1.095141 2.670982 2.764600 2.174419 1.792987 10 H 2.671236 1.095162 2.174357 2.764603 3.720386 11 C 1.814609 2.722456 2.964404 2.601100 2.381815 12 H 2.312588 3.460277 3.353856 2.827679 2.559671 13 H 2.301774 3.456877 3.900872 3.457000 2.605320 14 C 2.722702 1.814209 2.601156 2.965006 3.612403 15 H 3.456307 2.301680 3.457148 3.901021 4.323302 16 H 3.461424 2.312206 2.828498 3.355659 4.292424 6 7 8 9 10 6 H 0.000000 7 H 2.464519 0.000000 8 H 4.286360 2.501857 0.000000 9 H 3.720185 3.832269 3.046046 0.000000 10 H 1.792969 3.045933 3.832200 2.161583 0.000000 11 C 3.612093 3.877632 3.359398 2.301218 2.922490 12 H 4.291035 4.091873 3.272647 3.114118 3.862190 13 H 4.323964 4.879631 4.213371 2.460208 3.360449 14 C 2.381387 3.359369 3.878560 2.921765 2.301068 15 H 2.605720 4.213740 4.880109 3.358635 2.459764 16 H 2.558640 3.273307 4.094320 3.862149 3.113861 11 12 13 14 15 11 C 0.000000 12 H 1.091189 0.000000 13 H 1.090653 1.797837 0.000000 14 C 1.500554 2.194078 2.196323 0.000000 15 H 2.196235 3.013473 2.421833 1.090678 0.000000 16 H 2.194088 2.414631 3.013133 1.091210 1.797806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196236 4.1870289 2.5868731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1243323447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501391303121E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 0.059604501 0.018287304 -0.022250184 2 6 0.059506650 -0.018524918 -0.022215282 3 6 -0.000234158 -0.004436932 -0.005493863 4 6 -0.000206084 0.004451986 -0.005506518 5 1 0.001953720 0.001001684 -0.001258276 6 1 0.001943166 -0.001008200 -0.001252250 7 1 -0.002358687 0.001282955 0.003572310 8 1 -0.002358210 -0.001268959 0.003567796 9 1 -0.002320873 -0.001436345 0.000029756 10 1 -0.002309341 0.001443773 0.000025424 11 6 -0.058737572 -0.019329636 0.026371540 12 1 0.001014657 0.001770172 0.000363288 13 1 0.001080360 0.001776200 -0.001313929 14 6 -0.058655033 0.019548604 0.026314761 15 1 0.001062890 -0.001773093 -0.001312217 16 1 0.001014015 -0.001784596 0.000357644 ------------------------------------------------------------------- Cartesian Forces: Max 0.059604501 RMS 0.019355469 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661384 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09004 # 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 -0.199607 -1.367175 0.468090 2 6 0 -0.193685 1.367970 0.467878 3 6 0 -1.242967 0.675684 -0.300631 4 6 0 -1.246042 -0.670600 -0.300334 5 1 0 -0.201892 -2.453968 0.376656 6 1 0 -0.191420 2.454760 0.376139 7 1 0 -1.883081 1.259308 -0.953896 8 1 0 -1.888922 -1.251606 -0.953217 9 1 0 -0.145994 -1.085172 1.527053 10 1 0 -0.141905 1.086133 1.526999 11 6 0 1.334532 -0.758386 -0.187642 12 1 0 1.387174 -1.203421 -1.184471 13 1 0 2.082760 -1.209632 0.467890 14 6 0 1.337958 0.752918 -0.186819 15 1 0 2.087813 1.199913 0.469806 16 1 0 1.393649 1.198793 -1.183130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735152 0.000000 3 C 2.419258 1.473384 0.000000 4 C 1.473336 2.419375 1.346288 0.000000 5 H 1.090635 3.823036 3.367088 2.174619 0.000000 6 H 3.823050 1.090658 2.174599 3.367154 4.908740 7 H 3.428489 2.210726 1.084950 2.134832 4.287795 8 H 2.210713 3.428632 2.134847 1.084951 2.461769 9 H 1.097180 2.672458 2.764850 2.172860 1.788894 10 H 2.672702 1.097201 2.172795 2.764846 3.722795 11 C 1.776004 2.699360 2.951750 2.584525 2.356699 12 H 2.296878 3.441137 3.351097 2.828325 2.554626 13 H 2.287798 3.438929 3.899423 3.458561 2.603139 14 C 2.699594 1.775627 2.584588 2.952346 3.601772 15 H 3.438348 2.287680 3.458683 3.899554 4.313036 16 H 3.442265 2.296536 2.829168 3.352899 4.280344 6 7 8 9 10 6 H 0.000000 7 H 2.461669 0.000000 8 H 4.287873 2.510921 0.000000 9 H 3.722605 3.830034 3.035990 0.000000 10 H 1.788875 3.035873 3.829956 2.171308 0.000000 11 C 3.601484 3.874437 3.349631 2.288870 2.919265 12 H 4.278989 4.100337 3.284601 3.117202 3.864221 13 H 4.313709 4.883137 4.218479 2.470761 3.367696 14 C 2.356308 3.349616 3.875337 2.918569 2.288711 15 H 2.603520 4.218821 4.883581 3.365899 2.470272 16 H 2.553667 3.285296 4.102754 3.864206 3.116956 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 H 1.092332 1.792812 0.000000 14 C 1.511308 2.196586 2.198857 0.000000 15 H 2.198774 3.000590 2.409551 1.092357 0.000000 16 H 2.196597 2.402223 3.000208 1.092950 1.792780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418223 4.2378187 2.6054449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3611941496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399818046598E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056273010 0.017612876 -0.022394768 2 6 0.056167799 -0.017832849 -0.022357129 3 6 0.000844414 -0.003214832 -0.004717028 4 6 0.000868173 0.003225580 -0.004729475 5 1 0.002061760 0.000971873 -0.001345565 6 1 0.002051788 -0.000978850 -0.001339896 7 1 -0.002276276 0.001267359 0.003668068 8 1 -0.002276240 -0.001253889 0.003664046 9 1 -0.001839938 -0.001341173 -0.000262982 10 1 -0.001829471 0.001346554 -0.000266292 11 6 -0.056265365 -0.016742545 0.025644938 12 1 0.000579476 0.001767533 0.000528869 13 1 0.000632037 0.001751191 -0.001100883 14 6 -0.056185403 0.016947854 0.025584691 15 1 0.000616363 -0.001746636 -0.001099844 16 1 0.000577874 -0.001780045 0.000523248 ------------------------------------------------------------------- Cartesian Forces: Max 0.056273010 RMS 0.018428901 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001489420 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35131 # 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 -0.182567 -1.361817 0.461088 2 6 0 -0.176678 1.362546 0.460888 3 6 0 -1.242553 0.674809 -0.301991 4 6 0 -1.245620 -0.669722 -0.301698 5 1 0 -0.194064 -2.450451 0.371475 6 1 0 -0.183628 2.451217 0.370979 7 1 0 -1.891482 1.264040 -0.940153 8 1 0 -1.897324 -1.256288 -0.939487 9 1 0 -0.152027 -1.089977 1.525817 10 1 0 -0.147901 1.090955 1.525752 11 6 0 1.317365 -0.763227 -0.179761 12 1 0 1.388637 -1.196928 -1.182412 13 1 0 2.084515 -1.203271 0.464306 14 6 0 1.320816 0.757821 -0.178958 15 1 0 2.089512 1.193571 0.466224 16 1 0 1.395106 1.192257 -1.181092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724369 0.000000 3 C 2.419443 1.480221 0.000000 4 C 1.480175 2.419563 1.344535 0.000000 5 H 1.092377 3.814085 3.364541 2.174840 0.000000 6 H 3.814098 1.092399 2.174818 3.364607 4.901679 7 H 3.432053 2.216568 1.084230 2.136398 4.289410 8 H 2.216560 3.432196 2.136414 1.084230 2.458809 9 H 1.099308 2.673864 2.764887 2.170800 1.784702 10 H 2.674098 1.099329 2.170733 2.764876 3.725056 11 C 1.737467 2.676100 2.938719 2.567587 2.331310 12 H 2.279684 3.420753 3.346894 2.827174 2.547710 13 H 2.272621 3.420003 3.896636 3.458501 2.599230 14 C 2.676319 1.737120 2.567662 2.939309 3.590383 15 H 3.419411 2.272488 3.458601 3.896751 4.301464 16 H 3.421856 2.279386 2.828040 3.348691 4.266761 6 7 8 9 10 6 H 0.000000 7 H 2.458703 0.000000 8 H 4.289484 2.520335 0.000000 9 H 3.724877 3.827285 3.025136 0.000000 10 H 1.784682 3.025016 3.827197 2.180936 0.000000 11 C 3.590118 3.871009 3.339839 2.274836 2.914408 12 H 4.265443 4.107826 3.295463 3.117626 3.863872 13 H 4.302146 4.885558 4.222379 2.478257 3.372509 14 C 2.330960 3.339841 3.871882 2.913741 2.274674 15 H 2.599599 4.222698 4.885970 3.370731 2.477730 16 H 2.546822 3.296190 4.110212 3.863880 3.117392 11 12 13 14 15 11 C 0.000000 12 H 1.094753 0.000000 13 H 1.094066 1.787726 0.000000 14 C 1.521052 2.198309 2.200660 0.000000 15 H 2.200583 2.987258 2.396848 1.094089 0.000000 16 H 2.198323 2.389194 2.986833 1.094772 1.787694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657049 4.2909862 2.6245002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6213519969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304425621954E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-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 0.051436209 0.016232356 -0.021768938 2 6 0.051327007 -0.016428466 -0.021729524 3 6 0.001737714 -0.002287704 -0.003939314 4 6 0.001758950 0.002294909 -0.003951562 5 1 0.002095532 0.000896992 -0.001408234 6 1 0.002086378 -0.000904106 -0.001402966 7 1 -0.002149980 0.001215664 0.003690754 8 1 -0.002150138 -0.001202992 0.003687214 9 1 -0.001383535 -0.001244482 -0.000485555 10 1 -0.001374274 0.001247994 -0.000487858 11 6 -0.052168357 -0.013934205 0.024164410 12 1 0.000205189 0.001721812 0.000633433 13 1 0.000241112 0.001675662 -0.000866267 14 6 -0.052092097 0.014119251 0.024102462 15 1 0.000227494 -0.001670165 -0.000865933 16 1 0.000202796 -0.001732520 0.000627880 ------------------------------------------------------------------- Cartesian Forces: Max 0.052168357 RMS 0.017002428 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001431383 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61258 # 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 -0.165743 -1.356520 0.453734 2 6 0 -0.159892 1.357186 0.453548 3 6 0 -1.241821 0.674127 -0.303216 4 6 0 -1.244882 -0.669038 -0.302927 5 1 0 -0.185474 -2.446978 0.365564 6 1 0 -0.175074 2.447715 0.365089 7 1 0 -1.900150 1.268972 -0.925104 8 1 0 -1.905992 -1.261170 -0.924451 9 1 0 -0.156879 -1.094890 1.523680 10 1 0 -0.152717 1.095879 1.523607 11 6 0 1.300171 -0.767551 -0.171731 12 1 0 1.388866 -1.190051 -1.179833 13 1 0 2.084978 -1.196676 0.461345 14 6 0 1.303648 0.762205 -0.170949 15 1 0 2.089923 1.186998 0.463262 16 1 0 1.395324 1.185340 -1.178536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713712 0.000000 3 C 2.419596 1.486550 0.000000 4 C 1.486509 2.419719 1.343169 0.000000 5 H 1.094195 3.805267 3.362207 2.174924 0.000000 6 H 3.805279 1.094216 2.174901 3.362274 4.894704 7 H 3.435487 2.221927 1.083504 2.138309 4.291180 8 H 2.221926 3.435628 2.138325 1.083503 2.455700 9 H 1.101506 2.675419 2.764791 2.168316 1.780503 10 H 2.675642 1.101526 2.168249 2.764775 3.727461 11 C 1.699115 2.652785 2.925312 2.550335 2.305710 12 H 2.261208 3.399265 3.341278 2.824367 2.539028 13 H 2.256402 3.400252 3.892563 3.456946 2.593719 14 C 2.652985 1.698808 2.550424 2.925898 3.578294 15 H 3.399648 2.256264 3.457029 3.892665 4.288678 16 H 3.400336 2.260957 2.825254 3.343067 4.251694 6 7 8 9 10 6 H 0.000000 7 H 2.455589 0.000000 8 H 4.291249 2.530149 0.000000 9 H 3.727293 3.824053 3.013370 0.000000 10 H 1.780484 3.013248 3.823956 2.190773 0.000000 11 C 3.578052 3.867435 3.330125 2.259328 2.908165 12 H 4.250416 4.114524 3.305506 3.115665 3.861417 13 H 4.289368 4.887013 4.225214 2.482909 3.375128 14 C 2.305406 3.330147 3.868281 2.907526 2.259171 15 H 2.594081 4.225513 4.887394 3.373369 2.482352 16 H 2.538211 3.306263 4.116875 3.861444 3.115447 11 12 13 14 15 11 C 0.000000 12 H 1.096651 0.000000 13 H 1.095835 1.782716 0.000000 14 C 1.529761 2.199185 2.201701 0.000000 15 H 2.201633 2.973484 2.383680 1.095857 0.000000 16 H 2.199203 2.375400 2.973017 1.096667 1.782686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911168 4.3464182 2.6439326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9033579347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217842021612E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-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 0.045036257 0.014102989 -0.020310093 2 6 0.044927960 -0.014269296 -0.020270476 3 6 0.002404911 -0.001588996 -0.003161182 4 6 0.002425069 0.001593592 -0.003173220 5 1 0.002045375 0.000774508 -0.001444278 6 1 0.002037301 -0.000781419 -0.001439475 7 1 -0.001985159 0.001125458 0.003630716 8 1 -0.001985251 -0.001113838 0.003627635 9 1 -0.000976987 -0.001156831 -0.000628775 10 1 -0.000969010 0.001158774 -0.000630141 11 6 -0.046354655 -0.010917107 0.021883124 12 1 -0.000083892 0.001633003 0.000672191 13 1 -0.000069589 0.001550821 -0.000622170 14 6 -0.046284449 0.011075427 0.021821878 15 1 -0.000080984 -0.001544968 -0.000622531 16 1 -0.000086898 -0.001642117 0.000666794 ------------------------------------------------------------------- Cartesian Forces: Max 0.046354655 RMS 0.015045104 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 = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508961 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87385 # 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 -0.149203 -1.351414 0.446002 2 6 0 -0.143394 1.352020 0.445832 3 6 0 -1.240760 0.673585 -0.304314 4 6 0 -1.243812 -0.668495 -0.304030 5 1 0 -0.176019 -2.443665 0.358633 6 1 0 -0.165655 2.444370 0.358179 7 1 0 -1.909315 1.274156 -0.908270 8 1 0 -1.915158 -1.266300 -0.907631 9 1 0 -0.160697 -1.100189 1.520720 10 1 0 -0.156501 1.101184 1.520641 11 6 0 1.283008 -0.771299 -0.163540 12 1 0 1.387992 -1.182648 -1.176821 13 1 0 2.084247 -1.189779 0.459088 14 6 0 1.286511 0.766009 -0.162782 15 1 0 2.089143 1.180127 0.461002 16 1 0 1.394435 1.177897 -1.175550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703441 0.000000 3 C 2.419730 1.492382 0.000000 4 C 1.492346 2.419854 1.342084 0.000000 5 H 1.096067 3.796826 3.360122 2.174979 0.000000 6 H 3.796835 1.096087 2.174955 3.360189 4.888045 7 H 3.438847 2.226686 1.082781 2.140536 4.293198 8 H 2.226694 3.438984 2.140551 1.082780 2.452390 9 H 1.103750 2.677501 2.764698 2.165458 1.776403 10 H 2.677712 1.103768 2.165391 2.764676 3.730495 11 C 1.661114 2.629532 2.911513 2.532810 2.279963 12 H 2.241651 3.376787 3.334248 2.820020 2.528619 13 H 2.239329 3.379838 3.887233 3.453992 2.586721 14 C 2.629709 1.660858 2.532918 2.912093 3.565512 15 H 3.379218 2.239197 3.454063 3.887322 4.274729 16 H 3.377818 2.241454 2.820928 3.336024 4.235062 6 7 8 9 10 6 H 0.000000 7 H 2.452274 0.000000 8 H 4.293264 2.540463 0.000000 9 H 3.730338 3.820362 3.000436 0.000000 10 H 1.776386 3.000314 3.820257 2.201377 0.000000 11 C 3.565296 3.863862 3.320687 2.242584 2.900834 12 H 4.233828 4.120708 3.315156 3.111585 3.857155 13 H 4.275427 4.887656 4.227176 2.484927 3.375849 14 C 2.279710 3.320733 3.864682 2.900221 2.242440 15 H 2.587082 4.227460 4.888005 3.374111 2.484348 16 H 2.527876 3.315942 4.123019 3.857198 3.111387 11 12 13 14 15 11 C 0.000000 12 H 1.098621 0.000000 13 H 1.097623 1.777926 0.000000 14 C 1.537312 2.199054 2.201866 0.000000 15 H 2.201811 2.959187 2.369912 1.097643 0.000000 16 H 2.199078 2.360554 2.958677 1.098634 1.777900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178786 4.4040328 2.6635920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2056843288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000216 0.000000 0.000339 Rot= 1.000000 -0.000001 -0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142903797345E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036976599 0.011169269 -0.017946390 2 6 0.036876361 -0.011300245 -0.017909072 3 6 0.002793875 -0.001055722 -0.002368122 4 6 0.002814002 0.001058827 -0.002379923 5 1 0.001898762 0.000601730 -0.001450685 6 1 0.001892085 -0.000608096 -0.001446446 7 1 -0.001782486 0.000989106 0.003468513 8 1 -0.001782226 -0.000978795 0.003465850 9 1 -0.000639510 -0.001086877 -0.000686674 10 1 -0.000632815 0.001087649 -0.000687238 11 6 -0.038681100 -0.007697111 0.018736803 12 1 -0.000267754 0.001495058 0.000643115 13 1 -0.000282165 0.001373067 -0.000378183 14 6 -0.038621172 0.007822463 0.018679593 15 1 -0.000291253 -0.001367492 -0.000379180 16 1 -0.000271202 -0.001502832 0.000638038 ------------------------------------------------------------------- Cartesian Forces: Max 0.038681100 RMS 0.012515080 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 = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001812931 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13511 # 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 -0.133082 -1.346740 0.437804 2 6 0 -0.127321 1.347291 0.437651 3 6 0 -1.239329 0.673145 -0.305267 4 6 0 -1.242371 -0.668054 -0.304989 5 1 0 -0.165474 -2.440719 0.350072 6 1 0 -0.155144 2.441390 0.349641 7 1 0 -1.919454 1.279667 -0.888753 8 1 0 -1.925294 -1.271753 -0.888128 9 1 0 -0.163685 -1.106442 1.516960 10 1 0 -0.159453 1.107440 1.516879 11 6 0 1.265988 -0.774318 -0.155152 12 1 0 1.386176 -1.174453 -1.173445 13 1 0 2.082401 -1.182448 0.457710 14 6 0 1.269517 0.769082 -0.154421 15 1 0 2.087250 1.172826 0.459617 16 1 0 1.392598 1.169660 -1.172203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694037 0.000000 3 C 2.419891 1.497652 0.000000 4 C 1.497623 2.420013 1.341202 0.000000 5 H 1.097969 3.789214 3.358390 2.175122 0.000000 6 H 3.789220 1.097986 2.175097 3.358458 4.882120 7 H 3.442221 2.230619 1.082079 2.143091 4.295626 8 H 2.230637 3.442352 2.143107 1.082076 2.448793 9 H 1.106011 2.680864 2.764860 2.162232 1.772549 10 H 2.681063 1.106026 2.162165 2.764831 3.735091 11 C 1.623780 2.606520 2.897291 2.515075 2.254158 12 H 2.221250 3.353430 3.325752 2.814234 2.516377 13 H 2.221656 3.358996 3.880625 3.449698 2.578328 14 C 2.606668 1.623586 2.515207 2.897863 3.551976 15 H 3.358358 2.221541 3.449762 3.880700 4.259633 16 H 3.354414 2.221112 2.815164 3.327509 4.216604 6 7 8 9 10 6 H 0.000000 7 H 2.448675 0.000000 8 H 4.295688 2.551427 0.000000 9 H 3.734945 3.816241 2.985808 0.000000 10 H 1.772536 2.985688 3.816125 2.213885 0.000000 11 C 3.551789 3.860578 3.311944 2.224911 2.892850 12 H 4.215421 4.126856 3.325162 3.105636 3.851473 13 H 4.260339 4.887721 4.228579 2.484490 3.375105 14 C 2.253964 3.312020 3.861367 2.892260 2.224789 15 H 2.578697 4.228853 4.888036 3.373388 2.483899 16 H 2.515713 3.325979 4.129117 3.851526 3.105462 11 12 13 14 15 11 C 0.000000 12 H 1.100670 0.000000 13 H 1.099410 1.773545 0.000000 14 C 1.543403 2.197578 2.200899 0.000000 15 H 2.200859 2.944166 2.355280 1.099427 0.000000 16 H 2.197606 2.344122 2.943613 1.100678 1.773524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456991 4.4637393 2.6831900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5259768827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000262 0.000000 0.000404 Rot= 1.000000 -0.000001 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826513192001E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027198170 0.007387129 -0.014616218 2 6 0.027116173 -0.007478228 -0.014584955 3 6 0.002817187 -0.000632873 -0.001527810 4 6 0.002837834 0.000635896 -0.001539308 5 1 0.001636092 0.000377421 -0.001421880 6 1 0.001631221 -0.000382888 -0.001418366 7 1 -0.001534765 0.000789784 0.003167097 8 1 -0.001533839 -0.000781078 0.003164779 9 1 -0.000386812 -0.001042404 -0.000655627 10 1 -0.000381288 0.001042488 -0.000655610 11 6 -0.029009662 -0.004335022 0.014667245 12 1 -0.000325877 0.001292163 0.000547385 13 1 -0.000380749 0.001131433 -0.000143384 14 6 -0.028966572 0.004421797 0.014618645 15 1 -0.000387523 -0.001126788 -0.000144898 16 1 -0.000329592 -0.001298829 0.000542903 ------------------------------------------------------------------- Cartesian Forces: Max 0.029009662 RMS 0.009384388 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 = 0.000008673 at pt 19 Maximum DWI gradient std dev = 0.002623820 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117740 -1.343099 0.428886 2 6 0 -0.112026 1.343600 0.428752 3 6 0 -1.237453 0.672786 -0.305968 4 6 0 -1.240480 -0.667692 -0.305698 5 1 0 -0.153379 -2.438645 0.338347 6 1 0 -0.143080 2.439275 0.337942 7 1 0 -1.931674 1.285556 -0.864649 8 1 0 -1.937503 -1.277575 -0.864042 9 1 0 -0.166199 -1.115087 1.512313 10 1 0 -0.161925 1.116085 1.512232 11 6 0 1.249446 -0.776247 -0.146480 12 1 0 1.383760 -1.164972 -1.169730 13 1 0 2.079493 -1.174474 0.457666 14 6 0 1.252998 0.771057 -0.145778 15 1 0 2.084295 1.164882 0.459557 16 1 0 1.390152 1.160127 -1.168523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.686706 0.000000 3 C 2.420240 1.502129 0.000000 4 C 1.502110 2.420356 1.340482 0.000000 5 H 1.099858 3.783552 3.357285 2.175513 0.000000 6 H 3.783553 1.099870 2.175490 3.357351 4.877931 7 H 3.445783 2.233243 1.081459 2.146009 4.298745 8 H 2.233270 3.445902 2.146025 1.081455 2.444775 9 H 1.108221 2.687411 2.765904 2.158566 1.769228 10 H 2.687597 1.108233 2.158501 2.765865 3.743552 11 C 1.587943 2.584231 2.882672 2.497372 2.228574 12 H 2.200410 3.329483 3.315750 2.807218 2.501867 13 H 2.203882 3.338307 3.872679 3.444093 2.568674 14 C 2.584341 1.587823 2.497532 2.883228 3.537578 15 H 3.337644 2.203795 3.444154 3.872735 4.243499 16 H 3.330405 2.200338 2.808169 3.317471 4.195749 6 7 8 9 10 6 H 0.000000 7 H 2.444659 0.000000 8 H 4.298801 2.563137 0.000000 9 H 3.743417 3.811815 2.968331 0.000000 10 H 1.769221 2.968214 3.811687 2.231176 0.000000 11 C 3.537425 3.858279 3.304976 2.206911 2.885170 12 H 4.194629 4.134037 3.337201 3.098099 3.845163 13 H 4.244214 4.887712 4.230106 2.481721 3.373829 14 C 2.228446 3.305090 3.859027 2.884601 2.206818 15 H 2.569060 4.230376 4.887982 3.372132 2.481130 16 H 2.501291 3.338053 4.136229 3.845219 3.097955 11 12 13 14 15 11 C 0.000000 12 H 1.102810 0.000000 13 H 1.101161 1.769902 0.000000 14 C 1.547308 2.194034 2.198256 0.000000 15 H 2.198235 2.928062 2.339362 1.101174 0.000000 16 H 2.194063 2.325109 2.927464 1.102812 1.769887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737260 4.5251070 2.7018817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8569912197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000333 0.000000 0.000500 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400610950584E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.015911997 0.002820984 -0.010345362 2 6 0.015861517 -0.002870147 -0.010325179 3 6 0.002300290 -0.000273008 -0.000576344 4 6 0.002321135 0.000277839 -0.000587369 5 1 0.001223584 0.000109532 -0.001345441 6 1 0.001221051 -0.000113699 -0.001342921 7 1 -0.001214561 0.000492127 0.002652525 8 1 -0.001212632 -0.000485447 0.002650392 9 1 -0.000231019 -0.001029870 -0.000538255 10 1 -0.000226380 0.001029818 -0.000537973 11 6 -0.017400823 -0.001107514 0.009703277 12 1 -0.000230949 0.000990782 0.000394734 13 1 -0.000350604 0.000803597 0.000069667 14 6 -0.017382741 0.001151932 0.009669105 15 1 -0.000355136 -0.000800481 0.000067841 16 1 -0.000234729 -0.000996445 0.000391303 ------------------------------------------------------------------- Cartesian Forces: Max 0.017400823 RMS 0.005722977 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005007904 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65724 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104638 -1.342677 0.418464 2 6 0 -0.098963 1.343140 0.418347 3 6 0 -1.235219 0.672519 -0.305783 4 6 0 -1.238219 -0.667416 -0.305527 5 1 0 -0.139204 -2.439202 0.318380 6 1 0 -0.128922 2.439783 0.318002 7 1 0 -1.949025 1.291193 -0.831763 8 1 0 -1.954819 -1.283118 -0.831187 9 1 0 -0.169188 -1.131172 1.506349 10 1 0 -0.164846 1.132174 1.506267 11 6 0 1.235068 -0.776223 -0.137411 12 1 0 1.382401 -1.153538 -1.165485 13 1 0 2.075653 -1.165886 0.460593 14 6 0 1.238626 0.771063 -0.136741 15 1 0 2.080401 1.156325 0.462455 16 1 0 1.388739 1.148617 -1.164322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.685824 0.000000 3 C 2.421521 1.505050 0.000000 4 C 1.505041 2.421619 1.339939 0.000000 5 H 1.101625 3.783877 3.357623 2.176308 0.000000 6 H 3.783873 1.101632 2.176287 3.357681 4.878996 7 H 3.449943 2.233429 1.081172 2.149028 4.302805 8 H 2.233460 3.450039 2.149043 1.081167 2.440183 9 H 1.110133 2.703868 2.770117 2.154250 1.767233 10 H 2.704040 1.110142 2.154184 2.770064 3.763836 11 C 1.557137 2.565191 2.868714 2.481381 2.204964 12 H 2.180814 3.307018 3.305375 2.800623 2.483963 13 H 2.187853 3.320536 3.863799 3.437610 2.558741 14 C 2.565250 1.557094 2.481572 2.869229 3.522975 15 H 3.319841 2.187801 3.437673 3.863815 4.227910 16 H 3.307859 2.180811 2.801591 3.307024 4.171985 6 7 8 9 10 6 H 0.000000 7 H 2.440081 0.000000 8 H 4.302851 2.574318 0.000000 9 H 3.763710 3.808208 2.945444 0.000000 10 H 1.767231 2.945330 3.808061 2.263351 0.000000 11 C 3.522864 3.859376 3.303580 2.190860 2.881565 12 H 4.170946 4.145658 3.356423 3.089761 3.841447 13 H 4.228633 4.889321 4.234046 2.476716 3.375553 14 C 2.204906 3.303743 3.860052 2.881004 2.190802 15 H 2.559149 4.234320 4.889518 3.373872 2.476139 16 H 2.483484 3.357319 4.147733 3.841491 3.089650 11 12 13 14 15 11 C 0.000000 12 H 1.104994 0.000000 13 H 1.102738 1.767734 0.000000 14 C 1.547290 2.187024 2.192988 0.000000 15 H 2.192982 2.910818 2.322217 1.102745 0.000000 16 H 2.187046 2.302164 2.910176 1.104989 1.767726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973035 4.5840400 2.7155501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1557548329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 -0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165658211873E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 0.004792756 -0.001784026 -0.005703734 2 6 0.004784117 0.001771231 -0.005698390 3 6 0.000898883 0.000050049 0.000587830 4 6 0.000917346 -0.000040991 0.000577763 5 1 0.000624569 -0.000133127 -0.001188315 6 1 0.000624754 0.000130789 -0.001187228 7 1 -0.000733593 0.000040532 0.001788428 8 1 -0.000730549 -0.000036698 0.001786129 9 1 -0.000160724 -0.001036302 -0.000375058 10 1 -0.000156449 0.001036662 -0.000374848 11 6 -0.005275929 0.000925911 0.004438091 12 1 0.000046065 0.000539159 0.000229555 13 1 -0.000193154 0.000369907 0.000235493 14 6 -0.005285097 -0.000920967 0.004422790 15 1 -0.000195621 -0.000368542 0.000233721 16 1 0.000042627 -0.000543586 0.000227774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703734 RMS 0.002193646 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 = 0.000006314 at pt 33 Maximum DWI gradient std dev = 0.014448255 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91516 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099103 -1.350751 0.406098 2 6 0 -0.093418 1.351201 0.405988 3 6 0 -1.234986 0.672404 -0.302022 4 6 0 -1.237942 -0.667274 -0.301793 5 1 0 -0.128143 -2.446221 0.281601 6 1 0 -0.117820 2.446759 0.281235 7 1 0 -1.971859 1.291551 -0.795147 8 1 0 -1.977559 -1.283352 -0.794642 9 1 0 -0.173429 -1.164830 1.498747 10 1 0 -0.168946 1.165856 1.498661 11 6 0 1.230286 -0.774486 -0.129430 12 1 0 1.389899 -1.144068 -1.159970 13 1 0 2.072237 -1.160271 0.470629 14 6 0 1.233813 0.769311 -0.128787 15 1 0 2.076927 1.150737 0.472435 16 1 0 1.396144 1.139023 -1.158848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701958 0.000000 3 C 2.425866 1.505065 0.000000 4 C 1.505061 2.425928 1.339681 0.000000 5 H 1.102904 3.799618 3.360289 2.176387 0.000000 6 H 3.799609 1.102908 2.176369 3.360327 4.892991 7 H 3.454268 2.230431 1.081433 2.149192 4.304604 8 H 2.230453 3.454325 2.149202 1.081427 2.435345 9 H 1.110842 2.744255 2.783003 2.150046 1.767896 10 H 2.744427 1.110851 2.149975 2.782939 3.811824 11 C 1.544716 2.560745 2.863712 2.476561 2.192937 12 H 2.170809 3.298306 3.305400 2.805237 2.465396 13 H 2.180634 3.316887 3.859199 3.434672 2.555596 14 C 2.560748 1.544708 2.476766 2.864137 3.516104 15 H 3.316165 2.180596 3.434728 3.859138 4.223371 16 H 3.299060 2.170836 2.806195 3.306911 4.153592 6 7 8 9 10 6 H 0.000000 7 H 2.435275 0.000000 8 H 4.304633 2.574909 0.000000 9 H 3.811693 3.811838 2.920371 0.000000 10 H 1.767895 2.920248 3.811684 2.330690 0.000000 11 C 3.516028 3.868517 3.315376 2.184889 2.893693 12 H 4.152629 4.167344 3.390080 3.084347 3.851501 13 H 4.224084 4.895747 4.244633 2.469830 3.389782 14 C 2.192911 3.315584 3.869069 2.893112 2.184849 15 H 2.556001 4.244910 4.895827 3.388107 2.469274 16 H 2.464974 3.391015 4.169223 3.851507 3.084247 11 12 13 14 15 11 C 0.000000 12 H 1.106381 0.000000 13 H 1.103532 1.767681 0.000000 14 C 1.543802 2.179156 2.187588 0.000000 15 H 2.187585 2.898773 2.311014 1.103538 0.000000 16 H 2.179158 2.283100 2.898112 1.106374 1.767678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963556 4.6134533 2.7083733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165179896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588260103854E-03 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435251 -0.003138795 -0.003416984 2 6 0.000444978 0.003138155 -0.003416863 3 6 -0.000624475 0.000152575 0.001534476 4 6 -0.000613149 -0.000141560 0.001526159 5 1 0.000154734 -0.000055855 -0.000940611 6 1 0.000155543 0.000055056 -0.000940669 7 1 -0.000261213 -0.000239458 0.000837891 8 1 -0.000258806 0.000240495 0.000835393 9 1 -0.000070978 -0.000932664 -0.000336990 10 1 -0.000066847 0.000933285 -0.000336975 11 6 0.000132493 0.000303503 0.001848442 12 1 0.000302824 0.000148484 0.000178322 13 1 -0.000075416 0.000070850 0.000305016 14 6 0.000121155 -0.000312343 0.001842287 15 1 -0.000076514 -0.000070163 0.000303549 16 1 0.000300421 -0.000151566 0.000177558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416984 RMS 0.001135714 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 = 0.000000295 at pt 82 Maximum DWI gradient std dev = 0.029663130 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25032 NET REACTION COORDINATE UP TO THIS POINT = 4.16548 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097901 -1.361555 0.393659 2 6 0 -0.092179 1.362002 0.393551 3 6 0 -1.237809 0.672305 -0.295402 4 6 0 -1.240730 -0.667140 -0.295205 5 1 0 -0.123794 -2.454210 0.240931 6 1 0 -0.113413 2.454724 0.240555 7 1 0 -1.989466 1.287654 -0.771001 8 1 0 -1.995077 -1.279360 -0.770576 9 1 0 -0.175668 -1.203192 1.490386 10 1 0 -0.171013 1.204246 1.490299 11 6 0 1.232106 -0.773999 -0.123281 12 1 0 1.405695 -1.140189 -1.153220 13 1 0 2.069241 -1.158103 0.485239 14 6 0 1.235599 0.768791 -0.122660 15 1 0 2.073887 1.148599 0.486978 16 1 0 1.411848 1.135013 -1.152130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723563 0.000000 3 C 2.431209 1.504263 0.000000 4 C 1.504262 2.431249 1.339448 0.000000 5 H 1.103581 3.819393 3.362108 2.174536 0.000000 6 H 3.819380 1.103585 2.174519 3.362130 4.908944 7 H 3.457276 2.227422 1.081590 2.146674 4.301893 8 H 2.227437 3.457312 2.146681 1.081586 2.430044 9 H 1.110827 2.791099 2.799048 2.147101 1.768862 10 H 2.791290 1.110836 2.147031 2.799001 3.866193 11 C 1.543168 2.565803 2.867385 2.481108 2.189572 12 H 2.168557 3.301074 3.317996 2.821973 2.451458 13 H 2.178596 3.321305 3.859581 3.435993 2.559098 14 C 2.565771 1.543168 2.481309 2.867730 3.516800 15 H 3.320579 2.178557 3.436030 3.859457 4.227360 16 H 3.301765 2.168583 2.822899 3.319374 4.145037 6 7 8 9 10 6 H 0.000000 7 H 2.429994 0.000000 8 H 4.301910 2.567020 0.000000 9 H 3.866044 3.822047 2.903102 0.000000 10 H 1.768861 2.902964 3.821919 2.407443 0.000000 11 C 3.516738 3.879237 3.330029 2.184022 2.913046 12 H 4.144116 4.191376 3.425060 3.081125 3.869183 13 H 4.228045 4.902343 4.255638 2.460074 3.407283 14 C 2.189549 3.330256 3.879689 2.912440 2.183990 15 H 2.559485 4.255900 4.902336 3.405620 2.459538 16 H 2.451047 3.426003 4.193079 3.869147 3.081018 11 12 13 14 15 11 C 0.000000 12 H 1.106799 0.000000 13 H 1.103914 1.767813 0.000000 14 C 1.542794 2.176050 2.185731 0.000000 15 H 2.185725 2.894008 2.306707 1.103920 0.000000 16 H 2.176043 2.275210 2.893358 1.106793 1.767810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809833 4.6164748 2.6887246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095515099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137688649971E-03 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187924 -0.002409211 -0.002750806 2 6 0.000196890 0.002409031 -0.002749793 3 6 -0.000773538 0.000067341 0.001581327 4 6 -0.000767523 -0.000059762 0.001574621 5 1 0.000065597 0.000061400 -0.000736890 6 1 0.000065710 -0.000062004 -0.000737028 7 1 -0.000217971 -0.000129121 0.000458054 8 1 -0.000216739 0.000130011 0.000456295 9 1 -0.000015595 -0.000741724 -0.000326666 10 1 -0.000012045 0.000742188 -0.000326843 11 6 0.000518500 -0.000005270 0.001324956 12 1 0.000316405 0.000063652 0.000180981 13 1 -0.000086957 0.000043007 0.000276367 14 6 0.000512108 -0.000001328 0.001320101 15 1 -0.000087472 -0.000042198 0.000275105 16 1 0.000314705 -0.000066010 0.000180219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750806 RMS 0.000917675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025170791 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42608 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096936 -1.371826 0.380614 2 6 0 -0.091173 1.372271 0.380512 3 6 0 -1.241637 0.672168 -0.287943 4 6 0 -1.244536 -0.666973 -0.287776 5 1 0 -0.120558 -2.460729 0.199339 6 1 0 -0.110129 2.461222 0.198954 7 1 0 -2.005731 1.283808 -0.749433 8 1 0 -2.011274 -1.275427 -0.749082 9 1 0 -0.176794 -1.241718 1.480925 10 1 0 -0.171955 1.242798 1.480839 11 6 0 1.234871 -0.773818 -0.117239 12 1 0 1.424379 -1.137680 -1.145434 13 1 0 2.065569 -1.156040 0.501887 14 6 0 1.238338 0.768583 -0.116641 15 1 0 2.070183 1.146575 0.503549 16 1 0 1.430447 1.132371 -1.144375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744103 0.000000 3 C 2.436231 1.503511 0.000000 4 C 1.503512 2.436262 1.339144 0.000000 5 H 1.104142 3.837392 3.362931 2.172134 0.000000 6 H 3.837373 1.104146 2.172117 3.362943 4.921962 7 H 3.460187 2.224890 1.082088 2.144316 4.298325 8 H 2.224904 3.460213 2.144322 1.082085 2.424716 9 H 1.110851 2.837460 2.815270 2.144460 1.769637 10 H 2.837671 1.110859 2.144394 2.815253 3.919310 11 C 1.542460 2.571351 2.872823 2.487561 2.187026 12 H 2.167499 3.305339 3.334440 2.842578 2.438382 13 H 2.176626 3.325450 3.860543 3.437957 2.563767 14 C 2.571297 1.542465 2.487753 2.873111 3.517797 15 H 3.324735 2.176588 3.437975 3.860377 4.231375 16 H 3.305978 2.167523 2.843465 3.335705 4.137819 6 7 8 9 10 6 H 0.000000 7 H 2.424675 0.000000 8 H 4.298333 2.559240 0.000000 9 H 3.919140 3.833769 2.887800 0.000000 10 H 1.769635 2.887650 3.833679 2.484521 0.000000 11 C 3.517739 3.890372 3.344892 2.183085 2.932533 12 H 4.136930 4.217354 3.461183 3.077718 3.887450 13 H 4.232022 4.908578 4.266126 2.448275 3.423344 14 C 2.187005 3.345125 3.890750 2.931916 2.183060 15 H 2.564144 4.266365 4.908510 3.421712 2.447762 16 H 2.437981 3.462113 4.218908 3.887380 3.077602 11 12 13 14 15 11 C 0.000000 12 H 1.107021 0.000000 13 H 1.104296 1.767803 0.000000 14 C 1.542405 2.174136 2.184276 0.000000 15 H 2.184269 2.890334 2.302620 1.104300 0.000000 16 H 2.174123 2.270059 2.889702 1.107015 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664865 4.6144363 2.6679631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858576846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715235099221E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000132428 -0.001727274 -0.002149363 2 6 0.000139543 0.001726919 -0.002148235 3 6 -0.000646325 0.000062558 0.001282769 4 6 -0.000643416 -0.000057601 0.001277983 5 1 0.000045354 0.000123814 -0.000555474 6 1 0.000045005 -0.000124342 -0.000555479 7 1 -0.000156586 -0.000088006 0.000345321 8 1 -0.000155940 0.000088635 0.000344156 9 1 -0.000001374 -0.000566527 -0.000314856 10 1 0.000001464 0.000566753 -0.000315053 11 6 0.000456980 -0.000029357 0.001010910 12 1 0.000256567 0.000045517 0.000171669 13 1 -0.000091003 0.000038592 0.000214343 14 6 0.000453143 0.000025296 0.001007017 15 1 -0.000091160 -0.000037755 0.000213373 16 1 0.000255318 -0.000047222 0.000170919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149363 RMS 0.000705727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033002839 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68734 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095976 -1.381427 0.367308 2 6 0 -0.090170 1.381867 0.367213 3 6 0 -1.245713 0.672020 -0.280303 4 6 0 -1.248596 -0.666799 -0.280164 5 1 0 -0.117473 -2.465810 0.157706 6 1 0 -0.107008 2.466280 0.157319 7 1 0 -2.021656 1.280295 -0.727506 8 1 0 -2.027150 -1.271831 -0.727217 9 1 0 -0.177660 -1.279784 1.470548 10 1 0 -0.172634 1.280879 1.470462 11 6 0 1.237827 -0.773630 -0.111168 12 1 0 1.443819 -1.135512 -1.137072 13 1 0 2.061434 -1.153973 0.519146 14 6 0 1.241272 0.768375 -0.110595 15 1 0 2.066023 1.144552 0.520729 16 1 0 1.449805 1.130074 -1.136044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763299 0.000000 3 C 2.440889 1.502811 0.000000 4 C 1.502812 2.440917 1.338821 0.000000 5 H 1.104664 3.853473 3.363147 2.169703 0.000000 6 H 3.853448 1.104668 2.169685 3.363153 4.932102 7 H 3.462892 2.222469 1.082625 2.142174 4.294510 8 H 2.222483 3.462916 2.142179 1.082621 2.419823 9 H 1.110920 2.882601 2.831211 2.141879 1.770264 10 H 2.882828 1.110927 2.141819 2.831225 3.970397 11 C 1.541878 2.576546 2.878625 2.494448 2.184630 12 H 2.166703 3.309560 3.351836 2.864102 2.425650 13 H 2.174674 3.329108 3.861423 3.439844 2.568889 14 C 2.576484 1.541885 2.494631 2.878874 3.518256 15 H 3.328415 2.174638 3.439846 3.861233 4.234874 16 H 3.310158 2.166726 2.864948 3.353006 4.130441 6 7 8 9 10 6 H 0.000000 7 H 2.419784 0.000000 8 H 4.294511 2.552132 0.000000 9 H 3.970209 3.845227 2.872429 0.000000 10 H 1.770261 2.872272 3.845173 2.560668 0.000000 11 C 3.518194 3.901630 3.359732 2.182114 2.951604 12 H 4.129579 4.244218 3.497741 3.074035 3.905266 13 H 4.235480 4.914410 4.275960 2.436090 3.438687 14 C 2.184610 3.359962 3.901954 2.950989 2.182094 15 H 2.569260 4.276171 4.914300 3.437103 2.435603 16 H 2.425263 3.498645 4.245646 3.905174 3.073910 11 12 13 14 15 11 C 0.000000 12 H 1.107190 0.000000 13 H 1.104665 1.767724 0.000000 14 C 1.542009 2.172433 2.182810 0.000000 15 H 2.182803 2.886891 2.298530 1.104669 0.000000 16 H 2.172417 2.265595 2.886281 1.107185 1.767719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537260 4.6108840 2.6477929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652828815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115091000976E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 0.000088724 -0.001209783 -0.001583271 2 6 0.000093919 0.001209346 -0.001582339 3 6 -0.000469160 0.000069799 0.000960472 4 6 -0.000467909 -0.000066568 0.000957467 5 1 0.000031743 0.000160520 -0.000395209 6 1 0.000031125 -0.000160882 -0.000395117 7 1 -0.000091003 -0.000069733 0.000268930 8 1 -0.000090666 0.000070065 0.000268200 9 1 0.000004355 -0.000418179 -0.000293825 10 1 0.000006482 0.000418202 -0.000293957 11 6 0.000331717 -0.000040191 0.000745647 12 1 0.000185750 0.000035829 0.000150785 13 1 -0.000084741 0.000031487 0.000150000 14 6 0.000329495 0.000037787 0.000742765 15 1 -0.000084702 -0.000030727 0.000149338 16 1 0.000184872 -0.000036970 0.000150113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583271 RMS 0.000516539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045012710 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94864 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095021 -1.390604 0.353860 2 6 0 -0.089172 1.391038 0.353772 3 6 0 -1.249752 0.671867 -0.272573 4 6 0 -1.252624 -0.666622 -0.272455 5 1 0 -0.114482 -2.469693 0.115968 6 1 0 -0.103990 2.470139 0.115587 7 1 0 -2.037125 1.276995 -0.705100 8 1 0 -2.042581 -1.268453 -0.704861 9 1 0 -0.178430 -1.317818 1.459350 10 1 0 -0.173216 1.318920 1.459264 11 6 0 1.240740 -0.773441 -0.105058 12 1 0 1.463342 -1.133463 -1.128313 13 1 0 2.056908 -1.151955 0.536547 14 6 0 1.244167 0.768168 -0.104508 15 1 0 2.061478 1.142582 0.538053 16 1 0 1.469253 1.127903 -1.127316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781648 0.000000 3 C 2.445324 1.502152 0.000000 4 C 1.502154 2.445352 1.338492 0.000000 5 H 1.105171 3.868131 3.362916 2.167327 0.000000 6 H 3.868099 1.105175 2.167308 3.362916 4.939843 7 H 3.465436 2.220075 1.083150 2.140156 4.290498 8 H 2.220090 3.465458 2.140161 1.083147 2.415430 9 H 1.111020 2.927144 2.847128 2.139416 1.770757 10 H 2.927380 1.111026 2.139361 2.847165 4.020134 11 C 1.541348 2.581503 2.884359 2.501259 2.182373 12 H 2.165976 3.313605 3.369331 2.885638 2.413147 13 H 2.172815 3.332549 3.861995 3.441371 2.574540 14 C 2.581438 1.541357 2.501431 2.884579 3.518278 15 H 3.331883 2.172783 3.441356 3.861789 4.238100 16 H 3.314168 2.165999 2.886442 3.370418 4.122702 6 7 8 9 10 6 H 0.000000 7 H 2.415394 0.000000 8 H 4.290494 2.545453 0.000000 9 H 4.019934 3.856507 2.856800 0.000000 10 H 1.770753 2.856638 3.856483 2.636743 0.000000 11 C 3.518209 3.912638 3.374167 2.181230 2.970581 12 H 4.121864 4.271145 3.533983 3.070082 3.922762 13 H 4.238662 4.919613 4.284913 2.424008 3.453996 14 C 2.182356 3.374387 3.912923 2.969979 2.181212 15 H 2.574906 4.285095 4.919474 3.452470 2.423548 16 H 2.412779 3.534852 4.272466 3.922659 3.069950 11 12 13 14 15 11 C 0.000000 12 H 1.107348 0.000000 13 H 1.105016 1.767603 0.000000 14 C 1.541613 2.170809 2.181370 0.000000 15 H 2.181363 2.883560 2.294542 1.105019 0.000000 16 H 2.170792 2.261373 2.882973 1.107343 1.767597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416942 4.6071154 2.6284133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491897649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146025872419E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048123 -0.000808616 -0.001062926 2 6 0.000051571 0.000808275 -0.001062290 3 6 -0.000290657 0.000078282 0.000667269 4 6 -0.000290275 -0.000076328 0.000665629 5 1 0.000020163 0.000186776 -0.000253304 6 1 0.000019374 -0.000186960 -0.000253188 7 1 -0.000031838 -0.000056908 0.000197285 8 1 -0.000031660 0.000056979 0.000196865 9 1 0.000008725 -0.000290611 -0.000272663 10 1 0.000010197 0.000290521 -0.000272710 11 6 0.000200565 -0.000051142 0.000508595 12 1 0.000118377 0.000028411 0.000126884 13 1 -0.000075006 0.000024668 0.000090927 14 6 0.000199401 0.000049780 0.000506747 15 1 -0.000074866 -0.000024042 0.000090558 16 1 0.000117807 -0.000029087 0.000126322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062926 RMS 0.000351582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065990621 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.20995 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094084 -1.399533 0.340335 2 6 0 -0.088194 1.399960 0.340254 3 6 0 -1.253602 0.671713 -0.264756 4 6 0 -1.256466 -0.666446 -0.264657 5 1 0 -0.111599 -2.472506 0.074026 6 1 0 -0.101087 2.472930 0.073653 7 1 0 -2.051931 1.273822 -0.682445 8 1 0 -2.057359 -1.265206 -0.682244 9 1 0 -0.179121 -1.356153 1.447358 10 1 0 -0.173721 1.357256 1.447271 11 6 0 1.243480 -0.773262 -0.098920 12 1 0 1.482649 -1.131460 -1.119244 13 1 0 2.052001 -1.149982 0.553893 14 6 0 1.246892 0.767976 -0.098391 15 1 0 2.056553 1.140656 0.555331 16 1 0 1.488492 1.125786 -1.118275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.799499 0.000000 3 C 2.449628 1.501518 0.000000 4 C 1.501520 2.449656 1.338163 0.000000 5 H 1.105667 3.881677 3.362300 2.165012 0.000000 6 H 3.881640 1.105670 2.164992 3.362296 4.945447 7 H 3.467862 2.217676 1.083664 2.138213 4.286270 8 H 2.217692 3.467884 2.138218 1.083661 2.411534 9 H 1.111131 2.971550 2.863230 2.137139 1.771113 10 H 2.971790 1.111137 2.137089 2.863286 4.068997 11 C 1.540857 2.586334 2.889788 2.507710 2.180271 12 H 2.165254 3.317495 3.386541 2.906770 2.400817 13 H 2.171074 3.335907 3.862094 3.442351 2.580796 14 C 2.586270 1.540866 2.507870 2.889985 3.517946 15 H 3.335269 2.171045 3.442322 3.861877 4.241164 16 H 3.318031 2.165275 2.907535 3.387559 4.114557 6 7 8 9 10 6 H 0.000000 7 H 2.411500 0.000000 8 H 4.286261 2.539034 0.000000 9 H 4.068787 3.867848 2.840995 0.000000 10 H 1.771109 2.840831 3.867846 2.713415 0.000000 11 C 3.517869 3.923110 3.387892 2.180489 2.989694 12 H 4.113739 4.297608 3.569386 3.065846 3.940085 13 H 4.241686 4.923983 4.292802 2.412196 3.469611 14 C 2.180256 3.388101 3.923363 2.989110 2.180473 15 H 2.581159 4.292955 4.923823 3.468142 2.411762 16 H 2.400468 3.570218 4.298840 3.939978 3.065706 11 12 13 14 15 11 C 0.000000 12 H 1.107506 0.000000 13 H 1.105345 1.767454 0.000000 14 C 1.541242 2.169235 2.179962 0.000000 15 H 2.179957 2.880291 2.290642 1.105348 0.000000 16 H 2.169216 2.257255 2.879724 1.107502 1.767447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296704 4.6038796 2.6098833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377479123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165841199515E-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 0.000012767 -0.000482893 -0.000597823 2 6 0.000014719 0.000482758 -0.000597521 3 6 -0.000135122 0.000086102 0.000406377 4 6 -0.000135207 -0.000085141 0.000405679 5 1 0.000010379 0.000206345 -0.000127071 6 1 0.000009475 -0.000206396 -0.000126982 7 1 0.000016656 -0.000045984 0.000131134 8 1 0.000016759 0.000045843 0.000130922 9 1 0.000012491 -0.000177392 -0.000252958 10 1 0.000013384 0.000177265 -0.000252956 11 6 0.000086977 -0.000060903 0.000298998 12 1 0.000058933 0.000022154 0.000103058 13 1 -0.000063785 0.000018684 0.000039235 14 6 0.000086569 0.000060223 0.000298142 15 1 -0.000063621 -0.000018216 0.000039123 16 1 0.000058626 -0.000022449 0.000102642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597823 RMS 0.000211716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109100266 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47127 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093170 -1.408266 0.326759 2 6 0 -0.087240 1.408688 0.326680 3 6 0 -1.257214 0.671560 -0.256854 4 6 0 -1.260073 -0.666275 -0.256766 5 1 0 -0.108835 -2.474269 0.031876 6 1 0 -0.098309 2.474670 0.031505 7 1 0 -2.066017 1.270744 -0.659644 8 1 0 -2.071421 -1.262061 -0.659469 9 1 0 -0.179723 -1.394857 1.434545 10 1 0 -0.174144 1.395965 1.434453 11 6 0 1.246005 -0.773100 -0.092763 12 1 0 1.501640 -1.129484 -1.109900 13 1 0 2.046716 -1.148049 0.571124 14 6 0 1.249405 0.767802 -0.092245 15 1 0 2.051247 1.138760 0.572522 16 1 0 1.507438 1.123711 -1.108940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816960 0.000000 3 C 2.453830 1.500903 0.000000 4 C 1.500904 2.453857 1.337838 0.000000 5 H 1.106148 3.894191 3.361306 2.162754 0.000000 6 H 3.894149 1.106151 2.162734 3.361299 4.948950 7 H 3.470189 2.215270 1.084169 2.136329 4.281808 8 H 2.215287 3.470211 2.136334 1.084166 2.408142 9 H 1.111243 3.015921 2.879565 2.135069 1.771337 10 H 3.016165 1.111249 2.135023 2.879635 4.117062 11 C 1.540397 2.591076 2.894836 2.513709 2.178325 12 H 2.164515 3.321237 3.403340 2.927363 2.388667 13 H 2.169456 3.339225 3.861668 3.442726 2.587672 14 C 2.591012 1.540407 2.513862 2.895017 3.517278 15 H 3.338603 2.169430 3.442682 3.861439 4.244082 16 H 3.321759 2.164536 2.928104 3.404316 4.106003 6 7 8 9 10 6 H 0.000000 7 H 2.408111 0.000000 8 H 4.281796 2.532811 0.000000 9 H 4.116842 3.879325 2.825075 0.000000 10 H 1.771333 2.824908 3.879339 2.790828 0.000000 11 C 3.517192 3.932956 3.400817 2.179897 3.008996 12 H 4.105188 4.323425 3.603780 3.061307 3.957256 13 H 4.244575 4.927466 4.299583 2.400717 3.485622 14 C 2.178313 3.401017 3.933189 3.008420 2.179882 15 H 2.588039 4.299711 4.927285 3.484183 2.400301 16 H 2.388332 3.604590 4.324600 3.957147 3.061158 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105654 1.767284 0.000000 14 C 1.540906 2.167703 2.178589 0.000000 15 H 2.178585 2.877073 2.286814 1.105657 0.000000 16 H 2.167684 2.253203 2.876513 1.107664 1.767277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174439 4.6014143 2.5922099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310237151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TSIRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175957586259E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016812 -0.000211657 -0.000190669 2 6 -0.000016060 0.000211792 -0.000190691 3 6 -0.000011139 0.000093080 0.000175942 4 6 -0.000011485 -0.000092893 0.000175832 5 1 0.000002291 0.000219665 -0.000015267 6 1 0.000001326 -0.000219723 -0.000015215 7 1 0.000055046 -0.000036596 0.000072328 8 1 0.000055117 0.000036294 0.000072253 9 1 0.000015661 -0.000075427 -0.000233831 10 1 0.000016050 0.000075317 -0.000233906 11 6 -0.000001458 -0.000068655 0.000115943 12 1 0.000008477 0.000016729 0.000080675 13 1 -0.000052081 0.000013561 -0.000004990 14 6 -0.000001288 0.000068535 0.000116018 15 1 -0.000052018 -0.000013281 -0.000004940 16 1 0.000008372 -0.000016742 0.000080518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233906 RMS 0.000105634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227773165 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73261 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73261 2 -0.11452 -5.47127 3 -0.11432 -5.20995 4 -0.11401 -4.94864 5 -0.11358 -4.68734 6 -0.11300 -4.42608 7 -0.11226 -4.16548 8 -0.11120 -3.91516 9 -0.10885 -3.65724 10 -0.10459 -3.39632 11 -0.09857 -3.13511 12 -0.09108 -2.87385 13 -0.08242 -2.61258 14 -0.07288 -2.35131 15 -0.06272 -2.09004 16 -0.05220 -1.82878 17 -0.04157 -1.56752 18 -0.03112 -1.30627 19 -0.02125 -1.04503 20 -0.01248 -0.78378 21 -0.00556 -0.52252 22 -0.00131 -0.26127 23 0.00000 0.00000 24 -0.00099 0.26113 25 -0.00332 0.52228 26 -0.00628 0.78344 27 -0.00947 1.04463 28 -0.01265 1.30585 29 -0.01571 1.56709 30 -0.01858 1.82836 31 -0.02125 2.08963 32 -0.02369 2.35092 33 -0.02590 2.61222 34 -0.02788 2.87351 35 -0.02966 3.13481 36 -0.03123 3.39610 37 -0.03261 3.65739 38 -0.03382 3.91868 39 -0.03487 4.17996 40 -0.03578 4.44124 41 -0.03657 4.70252 42 -0.03725 4.96380 43 -0.03782 5.22508 44 -0.03832 5.48636 45 -0.03874 5.74764 46 -0.03910 6.00892 47 -0.03941 6.27019 48 -0.03967 6.53146 49 -0.03989 6.79272 50 -0.04008 7.05396 51 -0.04024 7.31518 52 -0.04037 7.57637 53 -0.04049 7.83752 54 -0.04060 8.09863 55 -0.04069 8.35971 56 -0.04078 8.62082 57 -0.04086 8.88196 58 -0.04094 9.14315 59 -0.04102 9.40436 60 -0.04109 9.66556 61 -0.04116 9.92669 62 -0.04123 10.18775 63 -0.04129 10.44874 64 -0.04135 10.70972 65 -0.04140 10.97074 66 -0.04144 11.23182 67 -0.04148 11.49294 -------------------------------------------------------------------------- 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 -0.093170 -1.408266 0.326759 2 6 0 -0.087240 1.408688 0.326680 3 6 0 -1.257214 0.671560 -0.256854 4 6 0 -1.260073 -0.666275 -0.256766 5 1 0 -0.108835 -2.474269 0.031876 6 1 0 -0.098309 2.474670 0.031505 7 1 0 -2.066017 1.270744 -0.659644 8 1 0 -2.071421 -1.262061 -0.659469 9 1 0 -0.179723 -1.394857 1.434545 10 1 0 -0.174144 1.395965 1.434453 11 6 0 1.246005 -0.773100 -0.092763 12 1 0 1.501640 -1.129484 -1.109900 13 1 0 2.046716 -1.148049 0.571124 14 6 0 1.249405 0.767802 -0.092245 15 1 0 2.051247 1.138760 0.572522 16 1 0 1.507438 1.123711 -1.108940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816960 0.000000 3 C 2.453830 1.500903 0.000000 4 C 1.500904 2.453857 1.337838 0.000000 5 H 1.106148 3.894191 3.361306 2.162754 0.000000 6 H 3.894149 1.106151 2.162734 3.361299 4.948950 7 H 3.470189 2.215270 1.084169 2.136329 4.281808 8 H 2.215287 3.470211 2.136334 1.084166 2.408142 9 H 1.111243 3.015921 2.879565 2.135069 1.771337 10 H 3.016165 1.111249 2.135023 2.879635 4.117062 11 C 1.540397 2.591076 2.894836 2.513709 2.178325 12 H 2.164515 3.321237 3.403340 2.927363 2.388667 13 H 2.169456 3.339225 3.861668 3.442726 2.587672 14 C 2.591012 1.540407 2.513862 2.895017 3.517278 15 H 3.338603 2.169430 3.442682 3.861439 4.244082 16 H 3.321759 2.164536 2.928104 3.404316 4.106003 6 7 8 9 10 6 H 0.000000 7 H 2.408111 0.000000 8 H 4.281796 2.532811 0.000000 9 H 4.116842 3.879325 2.825075 0.000000 10 H 1.771333 2.824908 3.879339 2.790828 0.000000 11 C 3.517192 3.932956 3.400817 2.179897 3.008996 12 H 4.105188 4.323425 3.603780 3.061307 3.957256 13 H 4.244575 4.927466 4.299583 2.400717 3.485622 14 C 2.178313 3.401017 3.933189 3.008420 2.179882 15 H 2.588039 4.299711 4.927285 3.484183 2.400301 16 H 2.388332 3.604590 4.324600 3.957147 3.061158 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105654 1.767284 0.000000 14 C 1.540906 2.167703 2.178589 0.000000 15 H 2.178585 2.877073 2.286814 1.105657 0.000000 16 H 2.167684 2.253203 2.876513 1.107664 1.767277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174439 4.6014143 2.5922099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35654 -0.46407 0.01485 0.36627 0.07446 2 1PX 0.00845 -0.01060 -0.18555 -0.01992 -0.27859 3 1PY 0.09303 0.02257 0.02458 -0.11223 -0.00690 4 1PZ -0.03802 0.02508 -0.01392 0.08539 -0.00541 5 2 C 1S 0.35651 0.46410 0.01531 0.36621 -0.07452 6 1PX 0.00806 0.01088 -0.18566 -0.01942 0.27858 7 1PY -0.09306 0.02255 -0.02378 0.11231 -0.00811 8 1PZ -0.03799 -0.02503 -0.01398 0.08537 0.00553 9 3 C 1S 0.35198 0.19865 0.43300 -0.20304 -0.28102 10 1PX 0.09305 0.07652 -0.05062 0.15913 0.01414 11 1PY -0.07280 0.15540 -0.13517 0.20166 -0.20588 12 1PZ 0.03699 0.03538 -0.00272 0.10972 -0.01189 13 4 C 1S 0.35199 -0.19906 0.43279 -0.20299 0.28109 14 1PX 0.09337 -0.07582 -0.05012 0.15828 -0.01509 15 1PY 0.07240 0.15558 0.13555 -0.20236 -0.20574 16 1PZ 0.03697 -0.03537 -0.00277 0.10974 0.01191 17 5 H 1S 0.12728 -0.22555 -0.00196 0.21342 0.04057 18 6 H 1S 0.12727 0.22557 -0.00174 0.21338 -0.04062 19 7 H 1S 0.10901 0.10022 0.18296 -0.11905 -0.20158 20 8 H 1S 0.10902 -0.10039 0.18285 -0.11902 0.20162 21 9 H 1S 0.14703 -0.19281 0.00650 0.21388 0.04129 22 10 H 1S 0.14702 0.19285 0.00670 0.21386 -0.04129 23 11 C 1S 0.35590 -0.24419 -0.38436 -0.19746 -0.34967 24 1PX -0.07834 0.07948 -0.06922 -0.16529 -0.06336 25 1PY 0.04912 0.14698 -0.07126 -0.14366 0.18705 26 1PZ 0.01562 -0.02283 0.00122 0.08368 0.00170 27 12 H 1S 0.14181 -0.11482 -0.17180 -0.12884 -0.20129 28 13 H 1S 0.13508 -0.11449 -0.18908 -0.10173 -0.22193 29 14 C 1S 0.35588 0.24457 -0.38415 -0.19741 0.34968 30 1PX -0.07855 -0.07879 -0.06897 -0.16467 0.06421 31 1PY -0.04879 0.14726 0.07169 0.14437 0.18677 32 1PZ 0.01556 0.02284 0.00129 0.08368 -0.00152 33 15 H 1S 0.13509 0.11467 -0.18897 -0.10167 0.22194 34 16 H 1S 0.14179 0.11500 -0.17174 -0.12882 0.20130 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S -0.21326 -0.02553 -0.02019 0.01696 -0.03639 2 1PX -0.05047 0.00573 0.04133 0.40732 -0.02908 3 1PY 0.12510 0.33814 -0.00856 -0.03576 0.26046 4 1PZ -0.23149 0.05977 0.31228 -0.12527 0.36858 5 2 C 1S 0.21332 -0.02527 -0.01989 0.01689 0.03643 6 1PX 0.05091 0.00433 0.04119 0.40746 0.03077 7 1PY 0.12530 -0.33799 0.00855 0.03383 0.26061 8 1PZ 0.23096 0.06009 0.31277 -0.12477 -0.36833 9 3 C 1S -0.26398 -0.02305 0.01203 -0.01780 -0.08352 10 1PX 0.11178 0.28081 -0.19946 -0.06657 0.07988 11 1PY -0.17599 -0.23326 -0.07840 -0.26550 -0.03516 12 1PZ 0.08820 0.16100 0.05664 -0.23157 -0.03710 13 4 C 1S 0.26396 -0.02277 0.01235 -0.01793 0.08352 14 1PX -0.11257 0.28167 -0.19932 -0.06528 -0.08016 15 1PY -0.17590 0.23189 0.07904 0.26582 -0.03372 16 1PZ -0.08843 0.16085 0.05645 -0.23161 0.03711 17 5 H 1S -0.13804 -0.24072 -0.06031 0.05364 -0.28263 18 6 H 1S 0.13838 -0.24055 -0.06021 0.05340 0.28285 19 7 H 1S -0.27105 -0.27275 0.06096 -0.02139 -0.09609 20 8 H 1S 0.27126 -0.27244 0.06135 -0.02157 0.09569 21 9 H 1S -0.24210 0.02743 0.20109 -0.10692 0.25126 22 10 H 1S 0.24180 0.02769 0.20156 -0.10666 -0.25104 23 11 C 1S 0.18362 0.00155 0.00470 0.00969 0.05817 24 1PX 0.11457 -0.17257 0.18682 -0.26034 0.12544 25 1PY -0.07794 0.17130 0.01383 -0.27323 -0.00086 26 1PZ -0.10586 0.08854 0.39462 0.15628 0.23166 27 12 H 1S 0.18194 -0.11935 -0.21739 -0.07964 -0.10624 28 13 H 1S 0.11633 -0.08697 0.25451 0.00329 0.20464 29 14 C 1S -0.18363 0.00134 0.00440 0.00976 -0.05827 30 1PX -0.11506 -0.17346 0.18646 -0.25900 -0.12525 31 1PY -0.07716 -0.17067 -0.01504 0.27428 0.00030 32 1PZ 0.10505 0.08863 0.39487 0.15659 -0.23185 33 15 H 1S -0.11655 -0.08698 0.25441 0.00360 -0.20462 34 16 H 1S -0.18148 -0.11968 -0.21763 -0.07980 0.10636 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.01265 0.09693 0.00570 0.02408 -0.00264 2 1PX 0.05631 0.00320 0.15466 0.35658 0.02969 3 1PY 0.13299 0.43088 -0.00038 0.02478 0.32986 4 1PZ -0.10002 -0.13790 0.32553 -0.15136 0.03790 5 2 C 1S 0.01272 -0.09697 0.00562 -0.02404 -0.00271 6 1PX 0.05575 -0.00161 0.15478 -0.35645 0.02709 7 1PY -0.13270 0.43091 -0.00021 0.02737 -0.32989 8 1PZ -0.10060 0.13779 0.32575 0.15123 0.03826 9 3 C 1S -0.02807 -0.03609 -0.06302 -0.01221 0.01179 10 1PX -0.09342 -0.27044 -0.28997 0.14176 -0.02270 11 1PY 0.35811 0.00480 -0.10320 -0.00207 0.26179 12 1PZ -0.15533 -0.10615 0.02425 0.13874 0.08541 13 4 C 1S -0.02790 0.03611 -0.06308 0.01214 0.01182 14 1PX -0.09509 0.27061 -0.28927 -0.14180 -0.02438 15 1PY -0.35780 0.00356 0.10447 -0.00055 -0.26167 16 1PZ -0.15523 0.10620 0.02433 -0.13898 0.08496 17 5 H 1S -0.06934 -0.24448 -0.06378 0.02220 -0.27852 18 6 H 1S -0.06877 0.24444 -0.06388 -0.02134 -0.27854 19 7 H 1S 0.23243 0.17440 0.07770 -0.14613 0.12163 20 8 H 1S 0.23261 -0.17444 0.07748 0.14573 0.12217 21 9 H 1S -0.06986 -0.04984 0.24694 -0.13216 0.03602 22 10 H 1S -0.07029 0.04984 0.24702 0.13213 0.03626 23 11 C 1S 0.07524 0.04090 0.02756 0.00125 -0.01904 24 1PX -0.24837 -0.27205 -0.18879 -0.26550 -0.03212 25 1PY 0.31187 0.00588 0.10434 -0.02634 -0.44080 26 1PZ 0.17326 -0.06773 -0.26526 0.33418 -0.03000 27 12 H 1S -0.19771 0.01875 0.14718 -0.29486 0.12443 28 13 H 1S -0.09810 -0.16349 -0.24606 0.01445 0.08086 29 14 C 1S 0.07514 -0.04095 0.02753 -0.00117 -0.01905 30 1PX -0.24990 0.27227 -0.18910 0.26546 -0.02938 31 1PY -0.31089 0.00484 -0.10330 -0.02891 0.44087 32 1PZ 0.17276 0.06790 -0.26506 -0.33414 -0.03102 33 15 H 1S -0.09820 0.16364 -0.24589 -0.01505 0.08064 34 16 H 1S -0.19771 -0.01864 0.14688 0.29457 0.12553 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S 0.01474 -0.00828 -0.01486 0.06265 0.08380 2 1PX -0.22608 0.05808 -0.01425 0.48273 0.06038 3 1PY -0.01049 -0.04317 -0.01606 0.05606 0.18827 4 1PZ -0.22529 -0.17585 -0.00435 -0.01389 -0.07955 5 2 C 1S -0.01470 -0.00829 0.01485 0.06264 -0.08402 6 1PX 0.22608 0.05829 0.01420 0.48245 -0.05981 7 1PY -0.01153 0.04292 -0.01611 -0.05807 0.18882 8 1PZ 0.22528 -0.17588 0.00438 -0.01373 0.07976 9 3 C 1S -0.01726 0.00422 -0.00509 0.08128 0.04964 10 1PX -0.25276 -0.27544 0.30151 0.18760 0.09342 11 1PY -0.02337 -0.01026 -0.00239 0.07882 0.13132 12 1PZ -0.10607 0.57385 -0.61885 0.12274 -0.01349 13 4 C 1S 0.01728 0.00423 0.00510 0.08126 -0.04953 14 1PX 0.25264 -0.27538 -0.30150 0.18725 -0.09271 15 1PY -0.02451 0.01151 -0.00103 -0.07959 0.13164 16 1PZ 0.10613 0.57386 0.61886 0.12276 0.01351 17 5 H 1S 0.07093 0.07933 0.03230 0.01482 0.15956 18 6 H 1S -0.07101 0.07937 -0.03232 0.01475 -0.15956 19 7 H 1S 0.18566 -0.01111 0.00558 0.12866 -0.07294 20 8 H 1S -0.18562 -0.01112 -0.00557 0.12867 0.07292 21 9 H 1S -0.16847 -0.18276 -0.11108 0.00161 0.01122 22 10 H 1S 0.16842 -0.18280 0.11110 0.00160 -0.01141 23 11 C 1S -0.01006 0.05135 0.03905 -0.11930 0.14102 24 1PX 0.22249 -0.10734 -0.08179 0.35348 0.08801 25 1PY 0.01257 -0.00423 -0.05138 0.10534 0.59296 26 1PZ 0.29158 0.05253 0.02596 -0.10189 -0.02608 27 12 H 1S -0.19645 -0.03910 -0.00747 -0.07799 0.05612 28 13 H 1S 0.28388 -0.01330 -0.01972 -0.11475 0.06949 29 14 C 1S 0.01010 0.05134 -0.03904 -0.11943 -0.14086 30 1PX -0.22241 -0.10730 0.08156 0.35306 -0.08576 31 1PY 0.01354 0.00465 -0.05172 -0.10646 0.59343 32 1PZ -0.29158 0.05254 -0.02594 -0.10172 0.02651 33 15 H 1S -0.28396 -0.01321 0.01970 -0.11470 -0.06942 34 16 H 1S 0.19624 -0.03916 0.00749 -0.07813 -0.05608 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24762 -0.01283 0.17479 0.05662 0.03174 2 1PX -0.06587 -0.47798 0.02276 -0.04990 0.01246 3 1PY 0.30845 0.02692 0.25101 0.20289 -0.21230 4 1PZ -0.29007 -0.03722 -0.23023 0.11536 -0.31549 5 2 C 1S 0.24753 0.01283 -0.17488 0.05651 -0.03187 6 1PX -0.06710 0.47809 -0.02161 -0.05096 -0.01342 7 1PY -0.30804 0.02491 0.25131 -0.20272 -0.21228 8 1PZ -0.28992 0.03739 0.23015 0.11595 0.31574 9 3 C 1S -0.16964 0.15897 0.07289 -0.05299 0.12194 10 1PX -0.30566 0.19017 0.14571 -0.04923 0.10367 11 1PY -0.12715 0.20778 0.28846 -0.03399 -0.18719 12 1PZ -0.11967 0.15634 0.00557 -0.04053 -0.02548 13 4 C 1S -0.16970 -0.15897 -0.07282 -0.05304 -0.12204 14 1PX -0.30525 -0.18926 -0.14436 -0.04921 -0.10432 15 1PY 0.12862 0.20856 0.28903 0.03426 -0.18668 16 1PZ -0.11967 -0.15635 -0.00553 -0.04042 0.02557 17 5 H 1S 0.03455 0.02423 0.03963 0.19685 -0.32323 18 6 H 1S 0.03439 -0.02421 -0.03973 0.19718 0.32350 19 7 H 1S -0.08688 -0.05796 -0.13653 0.00809 0.06949 20 8 H 1S -0.08680 0.05799 0.13657 0.00812 -0.06925 21 9 H 1S 0.12173 0.01632 0.11467 -0.18827 0.31346 22 10 H 1S 0.12173 -0.01639 -0.11456 -0.18877 -0.31355 23 11 C 1S -0.09753 0.15066 -0.24571 -0.02966 0.03739 24 1PX 0.19447 -0.31506 0.25082 0.14369 -0.05164 25 1PY 0.05617 -0.05624 -0.23957 0.00014 0.11081 26 1PZ -0.12540 0.08191 -0.14010 0.34543 -0.16169 27 12 H 1S -0.10131 0.00835 -0.09365 0.34269 -0.14297 28 13 H 1S 0.04917 0.06393 0.02731 -0.31413 0.15029 29 14 C 1S -0.09766 -0.15063 0.24574 -0.02948 -0.03744 30 1PX 0.19425 0.31490 -0.25205 0.14324 0.05170 31 1PY -0.05650 -0.05758 -0.23856 -0.00100 0.11043 32 1PZ -0.12526 -0.08161 0.13946 0.34598 0.16108 33 15 H 1S 0.04914 -0.06407 -0.02706 -0.31445 -0.14958 34 16 H 1S -0.10133 -0.00826 0.09329 0.34300 0.14237 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05714 -0.22878 -0.21645 -0.09842 0.27056 2 1PX -0.02559 0.05666 -0.00186 -0.00814 -0.12514 3 1PY 0.25318 0.01749 0.00881 -0.02207 -0.15056 4 1PZ 0.23415 0.02230 -0.26409 -0.20641 0.01977 5 2 C 1S -0.05704 0.22866 -0.22089 0.08867 0.27055 6 1PX -0.02670 -0.05648 -0.00212 0.00770 -0.12458 7 1PY -0.25274 0.01788 -0.00782 -0.02249 0.15110 8 1PZ 0.23363 -0.02260 -0.27307 0.19447 0.01961 9 3 C 1S -0.13020 -0.38974 -0.15294 -0.21670 -0.24545 10 1PX 0.08958 0.01200 0.13826 0.15732 0.09900 11 1PY -0.08618 0.19906 -0.12560 0.08542 -0.22435 12 1PZ 0.02707 0.00808 0.09284 0.04990 0.04300 13 4 C 1S -0.12997 0.38975 -0.16278 0.20936 -0.24554 14 1PX 0.09013 -0.01109 0.14555 -0.15046 0.10009 15 1PY 0.08602 0.19911 0.12083 0.09182 0.22391 16 1PZ 0.02702 -0.00805 0.09489 -0.04566 0.04304 17 5 H 1S 0.34518 0.17952 0.06462 -0.00626 -0.28317 18 6 H 1S 0.34468 -0.17966 0.06438 0.00920 -0.28317 19 7 H 1S 0.21973 0.20579 0.28547 0.23678 0.35472 20 8 H 1S 0.21979 -0.20575 0.29580 -0.22338 0.35488 21 9 H 1S -0.21420 0.13326 0.35438 0.24910 -0.17848 22 10 H 1S -0.21366 -0.13292 0.36534 -0.23311 -0.17839 23 11 C 1S -0.08420 0.01203 -0.12851 0.06689 0.08995 24 1PX -0.11284 -0.16180 -0.08241 0.13202 0.06621 25 1PY 0.02623 -0.01122 0.05935 -0.00752 -0.04073 26 1PZ -0.18727 -0.22867 0.12884 0.32183 -0.00133 27 12 H 1S -0.08946 -0.18566 0.20645 0.19716 -0.06998 28 13 H 1S 0.26000 0.21545 0.06740 -0.31239 -0.09380 29 14 C 1S -0.08418 -0.01215 -0.12552 -0.07243 0.09019 30 1PX -0.11272 0.16153 -0.07700 -0.13541 0.06658 31 1PY -0.02581 -0.01217 -0.05863 -0.00927 0.04047 32 1PZ -0.18740 0.22881 0.14304 -0.31586 -0.00106 33 15 H 1S 0.26003 -0.21535 0.05349 0.31501 -0.09417 34 16 H 1S -0.08945 0.18578 0.21520 -0.18783 -0.07002 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21001 0.06408 -0.07377 0.33554 2 1PX -0.09958 0.04176 -0.03982 -0.03201 3 1PY 0.08887 -0.25439 -0.08788 -0.10835 4 1PZ -0.02791 -0.03366 0.00114 0.12366 5 2 C 1S -0.21053 -0.06243 0.07374 -0.33544 6 1PX -0.10038 -0.04195 0.03935 0.03155 7 1PY -0.09056 -0.25348 -0.08802 -0.10848 8 1PZ -0.02773 0.03384 -0.00107 -0.12355 9 3 C 1S -0.03612 -0.16284 0.00517 -0.17667 10 1PX 0.04629 -0.20850 -0.18123 0.22364 11 1PY -0.02233 0.37612 0.14638 0.10865 12 1PZ 0.01240 -0.11411 -0.07812 0.13369 13 4 C 1S -0.03472 0.16314 -0.00523 0.17669 14 1PX 0.04818 0.20973 0.18192 -0.22320 15 1PY 0.02525 0.37503 0.14568 0.10958 16 1PZ 0.01336 0.11397 0.07811 -0.13372 17 5 H 1S 0.19287 -0.24751 -0.01516 -0.23776 18 6 H 1S 0.19490 0.24594 0.01516 0.23769 19 7 H 1S 0.06275 -0.23307 -0.20697 0.23633 20 8 H 1S 0.06469 0.23256 0.20709 -0.23636 21 9 H 1S 0.14743 -0.00587 0.05183 -0.29744 22 10 H 1S 0.14755 0.00480 -0.05184 0.29731 23 11 C 1S 0.34745 -0.12266 0.38325 0.08272 24 1PX 0.11205 -0.09710 0.14641 0.11226 25 1PY -0.21219 0.07950 -0.03577 0.04069 26 1PZ -0.03856 0.09957 -0.08176 -0.09571 27 12 H 1S -0.31004 0.19920 -0.34351 -0.12349 28 13 H 1S -0.30281 0.10124 -0.29173 -0.04708 29 14 C 1S 0.34880 0.11957 -0.38293 -0.08259 30 1PX 0.11407 0.09646 -0.14652 -0.11206 31 1PY 0.21242 0.07726 -0.03500 0.04119 32 1PZ -0.03913 -0.09913 0.08157 0.09564 33 15 H 1S -0.30403 -0.09850 0.29147 0.04695 34 16 H 1S -0.31192 -0.19645 0.34321 0.12337 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00297 0.98657 3 1PY -0.04082 0.00115 1.07267 4 1PZ 0.02617 -0.00572 0.04411 1.11365 5 2 C 1S -0.02973 -0.00345 -0.02088 0.01198 1.08200 6 1PX -0.00337 -0.05109 -0.00103 -0.00030 0.00314 7 1PY 0.02090 0.00128 0.00970 -0.01694 0.04081 8 1PZ 0.01197 -0.00025 0.01693 -0.01645 0.02615 9 3 C 1S -0.00201 0.00085 -0.01023 -0.00521 0.22970 10 1PX -0.00357 0.00118 0.01348 0.02862 0.34738 11 1PY 0.00741 -0.02144 0.01809 -0.00654 0.20144 12 1PZ -0.01185 0.02224 -0.00582 -0.05105 0.16135 13 4 C 1S 0.22970 -0.36470 0.24611 -0.19516 -0.00201 14 1PX 0.34653 -0.37377 0.30831 -0.28359 -0.00360 15 1PY -0.20289 0.30431 -0.11502 0.15919 -0.00740 16 1PZ 0.16136 -0.26868 0.14953 0.01139 -0.01185 17 5 H 1S 0.51185 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-0.36570 -0.24460 -0.19518 1.11072 10 1PX -0.37628 -0.30726 -0.28429 -0.04452 1.02173 11 1PY -0.30320 -0.11248 -0.15801 0.04387 -0.03173 12 1PZ -0.26927 -0.14841 0.01139 -0.01786 0.00493 13 4 C 1S 0.00089 0.01022 -0.00522 0.32295 0.00571 14 1PX 0.00122 -0.01340 0.02865 0.00789 0.29327 15 1PY 0.02151 0.01806 0.00642 0.50966 -0.00595 16 1PZ 0.02226 0.00571 -0.05106 0.00556 -0.33376 17 5 H 1S 0.00112 -0.00518 -0.00256 0.03733 -0.01429 18 6 H 1S -0.00631 0.80245 -0.25738 -0.00734 -0.00046 19 7 H 1S 0.02285 0.01311 0.01990 0.57511 -0.59460 20 8 H 1S -0.06477 -0.04331 -0.03133 -0.01876 -0.00275 21 9 H 1S -0.00155 -0.00837 0.00648 0.00043 0.04542 22 10 H 1S -0.05705 -0.03777 0.83943 0.00340 -0.01932 23 11 C 1S 0.00287 0.01089 -0.00857 -0.01994 -0.03105 24 1PX 0.00878 0.00554 0.00384 0.01401 0.03495 25 1PY -0.02064 0.02253 0.00280 -0.01338 -0.00552 26 1PZ -0.00336 -0.00191 -0.00150 -0.00481 -0.01132 27 12 H 1S 0.03159 -0.01578 -0.00619 0.00346 0.00656 28 13 H 1S 0.03184 -0.01640 -0.01063 0.00628 0.00969 29 14 C 1S 0.36963 -0.20209 -0.12358 -0.00005 -0.00376 30 1PX -0.54301 0.31600 0.20167 0.00564 0.00389 31 1PY 0.27171 -0.04944 -0.08712 0.00187 -0.00839 32 1PZ 0.20131 -0.09399 0.00779 0.00787 0.00054 33 15 H 1S -0.00130 0.00870 0.00205 0.03592 0.04151 34 16 H 1S -0.00576 -0.00174 0.00695 -0.00029 -0.00526 11 12 13 14 15 11 1PY 1.00427 12 1PZ -0.01392 1.01958 13 4 C 1S -0.50969 0.00564 1.11073 14 1PX 0.00207 -0.33376 -0.04471 1.02200 15 1PY -0.60705 -0.00288 -0.04369 0.03165 1.00401 16 1PZ 0.00448 0.81006 -0.01784 0.00499 0.01390 17 5 H 1S -0.04670 0.03170 -0.00734 -0.00047 -0.00175 18 6 H 1S 0.00176 -0.01338 0.03734 -0.01410 0.04676 19 7 H 1S 0.43995 -0.29624 -0.01876 -0.00284 -0.02039 20 8 H 1S 0.02040 -0.00452 0.57512 -0.59647 -0.43745 21 9 H 1S -0.00428 -0.09735 0.00340 -0.01931 0.00197 22 10 H 1S -0.00189 0.03539 0.00043 0.04544 0.00409 23 11 C 1S 0.00325 0.02818 -0.00005 -0.00377 -0.00291 24 1PX -0.01090 -0.06127 0.00562 0.00387 -0.01001 25 1PY -0.01597 -0.03517 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-0.01481 -0.00588 0.00253 0.00336 28 13 H 1S 0.02384 0.00777 -0.00558 0.00725 -0.00908 29 14 C 1S 0.02817 0.03562 -0.01082 0.02544 0.00823 30 1PX -0.06112 -0.00824 0.01107 -0.04548 -0.00466 31 1PY 0.03540 -0.05809 0.00500 0.01848 -0.00369 32 1PZ 0.01653 0.00386 -0.00086 0.01331 0.00249 33 15 H 1S -0.01388 -0.00557 0.00781 -0.00908 0.00724 34 16 H 1S -0.00557 -0.00589 -0.01483 0.00335 0.00254 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.02379 0.85909 23 11 C 1S 0.00264 -0.00686 1.08738 24 1PX -0.00091 0.01116 0.03607 1.02756 25 1PY 0.00141 0.00451 -0.02028 -0.02916 0.99669 26 1PZ -0.00922 -0.00243 -0.01040 0.02915 0.01084 27 12 H 1S 0.05940 0.00231 0.50559 0.16987 -0.25635 28 13 H 1S -0.01734 0.00453 0.50968 0.59686 -0.26952 29 14 C 1S -0.00688 0.00263 0.20388 -0.03347 0.44191 30 1PX 0.01114 -0.00091 -0.03544 0.09462 -0.02919 31 1PY -0.00451 -0.00140 -0.44177 0.02547 -0.74235 32 1PZ -0.00241 -0.00922 0.01412 -0.00942 0.01361 33 15 H 1S 0.00454 -0.01736 -0.00776 0.00575 -0.00802 34 16 H 1S 0.00232 0.05938 -0.00655 0.00770 -0.00459 26 27 28 29 30 26 1PZ 1.13191 27 12 H 1S -0.79068 0.87162 28 13 H 1S 0.53554 0.01489 0.87776 29 14 C 1S 0.01443 -0.00654 -0.00777 1.08739 30 1PX -0.00948 0.00770 0.00581 0.03616 1.02777 31 1PY -0.01413 0.00456 0.00800 0.02012 0.02902 32 1PZ 0.06538 0.00348 -0.00897 -0.01036 0.02905 33 15 H 1S -0.00899 0.03854 -0.02384 0.50967 0.59762 34 16 H 1S 0.00346 -0.02357 0.03847 0.50559 0.17163 31 32 33 34 31 1PY 0.99645 32 1PZ -0.01103 1.13193 33 15 H 1S 0.26653 0.53619 0.87775 34 16 H 1S 0.25611 -0.79037 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 0.98657 3 1PY 0.00000 0.00000 1.07267 4 1PZ 0.00000 0.00000 0.00000 1.11365 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 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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 1PX 0.98656 7 1PY 0.00000 1.07266 8 1PZ 0.00000 0.00000 1.11367 9 3 C 1S 0.00000 0.00000 0.00000 1.11072 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02173 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PY 1.00427 12 1PZ 0.00000 1.01958 13 4 C 1S 0.00000 0.00000 1.11073 14 1PX 0.00000 0.00000 0.00000 1.02200 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00401 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PZ 1.01959 17 5 H 1S 0.00000 0.87140 18 6 H 1S 0.00000 0.00000 0.87140 19 7 H 1S 0.00000 0.00000 0.00000 0.86539 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86539 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 1.02756 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99669 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 1.13191 27 12 H 1S 0.00000 0.87162 28 13 H 1S 0.00000 0.00000 0.87776 29 14 C 1S 0.00000 0.00000 0.00000 1.08739 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02777 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.99645 32 1PZ 0.00000 1.13193 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 0.98657 3 1PY 1.07267 4 1PZ 1.11365 5 2 C 1S 1.08200 6 1PX 0.98656 7 1PY 1.07266 8 1PZ 1.11367 9 3 C 1S 1.11072 10 1PX 1.02173 11 1PY 1.00427 12 1PZ 1.01958 13 4 C 1S 1.11073 14 1PX 1.02200 15 1PY 1.00401 16 1PZ 1.01959 17 5 H 1S 0.87140 18 6 H 1S 0.87140 19 7 H 1S 0.86539 20 8 H 1S 0.86539 21 9 H 1S 0.85909 22 10 H 1S 0.85909 23 11 C 1S 1.08738 24 1PX 1.02756 25 1PY 0.99669 26 1PZ 1.13191 27 12 H 1S 0.87162 28 13 H 1S 0.87776 29 14 C 1S 1.08739 30 1PX 1.02777 31 1PY 0.99645 32 1PZ 1.13193 33 15 H 1S 0.87775 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871404 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859090 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871623 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243540 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871633 Mulliken charges: 1 1 C -0.254887 2 C -0.254888 3 C -0.156303 4 C -0.156315 5 H 0.128596 6 H 0.128597 7 H 0.134607 8 H 0.134609 9 H 0.140915 10 H 0.140910 11 C -0.243536 12 H 0.128377 13 H 0.122245 14 C -0.243540 15 H 0.122246 16 H 0.128367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014624 2 C 0.014619 3 C -0.021696 4 C -0.021706 11 C 0.007086 14 C 0.007073 APT charges: 1 1 C -0.254887 2 C -0.254888 3 C -0.156303 4 C -0.156315 5 H 0.128596 6 H 0.128597 7 H 0.134607 8 H 0.134609 9 H 0.140915 10 H 0.140910 11 C -0.243536 12 H 0.128377 13 H 0.122245 14 C -0.243540 15 H 0.122246 16 H 0.128367 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014624 2 C 0.014619 3 C -0.021696 4 C -0.021706 11 C 0.007086 14 C 0.007073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0008 Z= 0.2494 Tot= 0.5167 N-N= 1.465310237151D+02 E-N=-2.511311338850D+02 KE=-2.116453416860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963531 4 O -0.796566 -0.808408 5 O -0.757998 -0.774284 6 O -0.625961 -0.661278 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525330 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429126 15 O -0.416469 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228063 29 V 0.232697 -0.216057 30 V 0.238189 -0.227290 31 V 0.240657 -0.235135 32 V 0.240685 -0.176969 33 V 0.242182 -0.231102 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453416860D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.034 41.015 2.546 -0.007 21.042 This type of calculation cannot be archived. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:42:50 2018.