Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8196. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1 \Cyclohexene\hnt14_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72829 0.57423 0. H -0.8409 -0.49629 -0.10889 H -1.04421 0.94387 0.97056 C 0.15156 1.27983 -0.7948 H 0.73828 0.76314 -1.55385 C 0.1501 2.69094 -0.7948 C -0.73117 3.39471 0.00008 H 0.73569 3.20885 -1.5539 H -0.84594 4.46502 -0.10871 H -1.04608 3.02439 0.97072 C -2.56652 2.67373 -0.76369 H -2.4034 3.22617 -1.68119 H -3.09473 3.22929 0.00104 C -2.56518 1.29198 -0.76371 H -3.09215 0.73535 0.00108 H -2.40095 0.73989 -1.68122 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 -0.728291 0.574230 0.000000 2 1 0 -0.840904 -0.496291 -0.108885 3 1 0 -1.044211 0.943872 0.970558 4 6 0 0.151560 1.279833 -0.794796 5 1 0 0.738280 0.763136 -1.553852 6 6 0 0.150105 2.690939 -0.794797 7 6 0 -0.731166 3.394714 0.000080 8 1 0 0.735690 3.208852 -1.553896 9 1 0 -0.845937 4.465019 -0.108714 10 1 0 -1.046080 3.024395 0.970724 11 6 0 -2.566519 2.673729 -0.763686 12 1 0 -2.403399 3.226167 -1.681192 13 1 0 -3.094731 3.229291 0.001037 14 6 0 -2.565182 1.291980 -0.763707 15 1 0 -3.092153 0.735355 0.001084 16 1 0 -2.400946 0.739887 -1.681215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081921 0.000000 3 H 1.085552 1.811243 0.000000 4 C 1.379751 2.147109 2.158521 0.000000 5 H 2.144988 2.483527 3.095575 1.089671 0.000000 6 C 2.425642 3.407493 2.755923 1.411107 2.153727 7 C 2.820485 3.894077 2.654515 2.425645 3.391044 8 H 3.391027 4.278059 3.830281 2.153730 2.445717 9 H 3.894085 4.961313 3.688173 3.407509 4.278096 10 H 2.654544 3.688209 2.080524 2.755884 3.830237 11 C 2.893129 3.668179 2.883995 3.054811 3.898259 12 H 3.558815 4.332463 3.753404 3.331926 3.994106 13 H 3.556598 4.355661 3.219898 3.869385 4.815763 14 C 2.114848 2.569015 2.332854 2.716947 3.437567 15 H 2.369347 2.568495 2.275396 3.384015 4.134104 16 H 2.377331 2.536551 2.985672 2.755461 3.141895 6 7 8 9 10 6 C 0.000000 7 C 1.379771 0.000000 8 H 1.089667 2.145006 0.000000 9 H 2.147131 1.081925 2.483556 0.000000 10 H 2.158499 1.085567 3.095551 1.811254 0.000000 11 C 2.716857 2.114634 3.437350 2.568679 2.332998 12 H 2.755458 2.377277 3.141717 2.536361 2.985914 13 H 3.384100 2.369347 4.134049 2.568296 2.275796 14 C 3.054642 2.892832 3.898019 3.667833 2.883953 15 H 3.869105 3.556185 4.815447 4.355219 3.219677 16 H 3.331697 3.558514 3.993806 4.332138 3.753321 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082801 1.818748 0.000000 14 C 1.381750 2.146866 2.149053 0.000000 15 H 2.149060 3.083598 2.493937 1.082790 0.000000 16 H 2.146863 2.486281 3.083576 1.083329 1.818768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991636 3.8661739 2.4556695 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.376271101963 1.085136832575 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.589078830966 -0.937854676928 -0.205762829979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.973273381864 1.783658979787 1.834088816081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.286406325782 2.418533261117 -1.501946771513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.395146442469 1.442117437433 -2.936354731037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.283656774259 5.085137145589 -1.501948661239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.381704064595 6.415079154760 0.000151178091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.390252051785 6.063850876250 -2.936437878986 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 -1.598589822593 8.437662483419 -0.205439686811 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 -1.976805280007 5.715277662956 1.834402510619 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 -4.850018591765 5.052614958842 -1.443157391519 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 -4.541766464969 6.096571484241 -3.176992456798 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 -5.848194611869 6.102474988680 0.001959646000 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 -4.847492027926 2.441487764453 -1.443197075768 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 -5.843322897899 1.389618955736 0.002048463128 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 -4.537130966765 1.398183194570 -3.177035920499 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 144.0469357664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860185135 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34935 -0.08945 -0.47056 0.36868 0.04134 2 1PX 0.04138 -0.11779 -0.05601 -0.05840 0.16474 3 1PY 0.09850 -0.03993 0.01107 -0.08501 0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12103 -0.05069 5 2 H 1S 0.12144 -0.01636 -0.22680 0.21652 -0.00733 6 3 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03398 7 4 C 1S 0.42078 -0.30408 -0.28777 -0.26962 0.18318 8 1PX -0.08925 -0.01575 0.08291 -0.14968 0.01616 9 1PY 0.06842 -0.06939 0.20476 -0.20411 -0.12113 10 1PZ 0.05900 -0.01164 -0.06470 0.17739 0.00870 11 5 H 1S 0.13872 -0.12365 -0.13516 -0.18306 0.11911 12 6 C 1S 0.42078 -0.30392 0.28792 -0.26963 -0.18317 13 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01590 14 1PY -0.06861 0.06947 0.20455 0.20379 -0.12113 15 1PZ 0.05900 -0.01161 0.06471 0.17739 -0.00872 16 7 C 1S 0.34937 -0.08919 0.47060 0.36868 -0.04133 17 1PX 0.04157 -0.11786 0.05606 -0.05854 -0.16479 18 1PY -0.09841 0.03970 0.01118 0.08489 0.02293 19 1PZ -0.05786 0.03544 -0.05758 0.12104 0.05065 20 8 H 1S 0.13872 -0.12358 0.13522 -0.18306 -0.11908 21 9 H 1S 0.12145 -0.01623 0.22681 0.21652 0.00738 22 10 H 1S 0.16152 -0.00773 0.17524 0.23629 0.03392 23 11 C 1S 0.27703 0.50622 0.11921 -0.12797 0.40901 24 1PX 0.04599 -0.04471 0.03276 0.05730 -0.03724 25 1PY -0.06281 -0.14405 0.08523 0.08319 0.27841 26 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00321 27 12 H 1S 0.11892 0.19666 0.08202 -0.05940 0.27197 28 13 H 1S 0.11319 0.21071 0.07925 -0.01904 0.28971 29 14 C 1S 0.27702 0.50616 -0.11948 -0.12799 -0.40901 30 1PX 0.04586 -0.04500 -0.03288 0.05745 0.03667 31 1PY 0.06290 0.14400 0.08509 -0.08307 0.27848 32 1PZ 0.01256 -0.00510 -0.01092 0.06219 0.00319 33 15 H 1S 0.11320 0.21067 -0.07938 -0.01904 -0.28972 34 16 H 1S 0.11892 0.19661 -0.08212 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S 0.23981 0.06008 -0.00921 -0.00422 0.02874 2 1PX -0.14979 0.01583 -0.08299 -0.24086 -0.00972 3 1PY -0.11936 -0.34620 -0.09879 -0.04839 -0.04943 4 1PZ 0.25301 -0.15538 0.15883 0.30687 0.14772 5 2 H 1S 0.18744 0.26312 0.05770 0.03524 0.03416 6 3 H 1S 0.24392 -0.14807 0.10465 0.23690 0.10511 7 4 C 1S -0.28061 0.00138 0.02505 -0.01988 -0.01982 8 1PX -0.07063 0.13054 0.20760 0.18622 0.14041 9 1PY 0.16655 -0.29710 0.03823 0.28628 -0.05520 10 1PZ 0.11738 -0.23168 -0.13228 -0.16012 -0.07097 11 5 H 1S -0.25960 0.24394 0.13828 0.04725 0.10232 12 6 C 1S 0.28062 0.00136 0.02507 -0.01991 -0.01972 13 1PX 0.07028 0.12992 0.20768 0.18680 0.14008 14 1PY 0.16673 0.29736 -0.03780 -0.28591 0.05548 15 1PZ -0.11744 -0.23166 -0.13229 -0.16013 -0.07070 16 7 C 1S -0.23980 0.06012 -0.00922 -0.00422 0.02880 17 1PX 0.14998 0.01511 -0.08317 -0.24091 -0.00970 18 1PY -0.11899 0.34626 0.09862 0.04796 0.04864 19 1PZ -0.25307 -0.15533 0.15884 0.30687 0.14791 20 8 H 1S 0.25964 0.24392 0.13828 0.04722 0.10215 21 9 H 1S -0.18740 0.26315 0.05770 0.03530 0.03361 22 10 H 1S -0.24395 -0.14803 0.10463 0.23686 0.10541 23 11 C 1S 0.14376 0.01029 -0.00304 -0.02073 0.02211 24 1PX -0.03193 -0.00568 -0.20029 0.10965 0.11627 25 1PY 0.09362 0.09570 0.04444 0.19084 -0.56129 26 1PZ -0.04974 -0.13623 0.42617 -0.22201 -0.02983 27 12 H 1S 0.12473 0.11908 -0.24209 0.19872 -0.17011 28 13 H 1S 0.07764 -0.02117 0.28216 -0.07458 -0.25517 29 14 C 1S -0.14377 0.01038 -0.00305 -0.02074 0.02206 30 1PX 0.03174 -0.00553 -0.20019 0.11004 0.11515 31 1PY 0.09366 -0.09576 -0.04484 -0.19061 0.56153 32 1PZ 0.04969 -0.13625 0.42619 -0.22201 -0.02990 33 15 H 1S -0.07765 -0.02112 0.28217 -0.07459 -0.25522 34 16 H 1S -0.12470 0.11915 -0.24211 0.19871 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00688 -0.05270 0.00573 -0.01051 2 1PX 0.08699 0.31312 -0.11304 0.07456 -0.10604 3 1PY 0.48475 0.04672 0.01145 -0.32979 0.05685 4 1PZ 0.11771 0.22553 0.29530 -0.03726 0.23673 5 2 H 1S -0.34733 -0.08488 -0.05406 0.26964 -0.06261 6 3 H 1S 0.18674 0.09078 0.20072 -0.15841 0.18451 7 4 C 1S 0.06365 0.02292 0.06563 0.04698 0.02027 8 1PX -0.14271 0.28418 0.25193 0.04204 0.14714 9 1PY 0.00384 -0.18452 -0.02566 0.38709 0.00545 10 1PZ 0.20128 0.27667 -0.20601 0.19841 -0.13757 11 5 H 1S -0.12688 0.05381 0.27279 -0.22241 0.16193 12 6 C 1S -0.06368 0.02324 -0.06552 0.04695 -0.02028 13 1PX 0.14285 0.28508 -0.25044 0.04276 -0.14715 14 1PY 0.00427 0.18524 -0.02515 -0.38701 0.00531 15 1PZ -0.20143 0.27563 0.20737 0.19851 0.13753 16 7 C 1S -0.05072 -0.00718 0.05266 0.00573 0.01052 17 1PX -0.08803 0.31274 0.11454 0.07398 0.10588 18 1PY 0.48462 -0.04605 0.01139 0.33003 0.05695 19 1PZ -0.11752 0.22696 -0.29421 -0.03741 -0.23673 20 8 H 1S 0.12704 0.05517 -0.27246 -0.22253 -0.16184 21 9 H 1S 0.34736 -0.08508 0.05357 0.26972 0.06251 22 10 H 1S -0.18662 0.09176 -0.20026 -0.15855 -0.18447 23 11 C 1S -0.02235 0.01003 0.00111 0.00355 0.00033 24 1PX 0.00041 -0.30357 0.11847 -0.16835 -0.15854 25 1PY -0.00397 0.03387 0.00204 -0.10882 0.00081 26 1PZ -0.04544 -0.18893 -0.27023 -0.04929 0.37581 27 12 H 1S 0.02431 0.09123 0.19998 -0.03133 -0.27946 28 13 H 1S -0.03516 0.02551 -0.20536 -0.00883 0.28241 29 14 C 1S 0.02238 0.01005 -0.00106 0.00358 -0.00034 30 1PX -0.00014 -0.30286 -0.11986 -0.16854 0.15858 31 1PY -0.00309 -0.03446 0.00162 0.10849 0.00112 32 1PZ 0.04546 -0.19020 0.26933 -0.04934 -0.37578 33 15 H 1S 0.03476 0.02448 0.20548 -0.00887 -0.28241 34 16 H 1S -0.02461 0.09217 -0.19953 -0.03128 0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05784 -0.04404 -0.08130 0.01814 -0.04923 2 1PX 0.46844 0.03194 0.47996 0.03068 0.34802 3 1PY -0.15989 -0.03708 -0.14423 0.00632 -0.09785 4 1PZ 0.26410 -0.04440 0.28363 0.02180 0.17988 5 2 H 1S 0.04139 0.00845 0.00709 0.00184 -0.02128 6 3 H 1S -0.00732 -0.09700 0.01196 0.07276 0.01734 7 4 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 8 1PX 0.20907 0.34031 -0.22867 -0.34385 -0.30368 9 1PY -0.03521 -0.02123 0.04710 0.00897 0.00257 10 1PZ 0.25626 0.29481 -0.20880 -0.29270 -0.29852 11 5 H 1S -0.05379 -0.00628 -0.03356 0.01094 0.00100 12 6 C 1S 0.00054 0.00637 -0.00426 0.01677 0.05368 13 1PX -0.20409 0.34329 -0.22914 0.34344 0.30371 14 1PY -0.03534 0.02244 -0.04760 0.00960 0.00320 15 1PZ -0.25198 0.29842 -0.20925 0.29229 0.29852 16 7 C 1S 0.05723 -0.04489 -0.08130 -0.01828 0.04929 17 1PX -0.46757 0.03850 0.47970 -0.02979 -0.34794 18 1PY -0.16027 0.03941 0.14517 0.00652 -0.09859 19 1PZ -0.26460 -0.04061 0.28357 -0.02124 -0.17990 20 8 H 1S 0.05370 -0.00702 -0.03355 -0.01102 -0.00100 21 9 H 1S -0.04127 0.00899 0.00709 -0.00187 0.02129 22 10 H 1S 0.00592 -0.09709 0.01211 -0.07275 -0.01735 23 11 C 1S -0.02502 0.07532 0.04529 0.07018 -0.05851 24 1PX 0.22134 0.47561 0.21357 0.48725 -0.34845 25 1PY -0.02175 0.10064 0.04230 0.07082 -0.05667 26 1PZ 0.11029 0.18504 0.09067 0.19712 -0.14652 27 12 H 1S -0.07550 0.02403 0.04277 -0.03124 0.00194 28 13 H 1S -0.05211 0.01046 0.04859 -0.04304 -0.00079 29 14 C 1S 0.02609 0.07493 0.04543 -0.07006 0.05846 30 1PX -0.21455 0.47896 0.21465 -0.48704 0.34849 31 1PY -0.02365 -0.09938 -0.04200 0.06977 -0.05597 32 1PZ -0.10766 0.18656 0.09106 -0.19694 0.14646 33 15 H 1S 0.05225 0.00971 0.04850 0.04309 0.00079 34 16 H 1S 0.07585 0.02298 0.04271 0.03132 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03954 -0.14399 -0.02922 -0.01866 0.14534 2 1PX 0.12978 -0.22010 -0.00108 -0.00915 0.10896 3 1PY 0.22602 -0.08952 0.00191 -0.03993 0.40411 4 1PZ -0.02697 0.31187 -0.00551 -0.01828 0.07992 5 2 H 1S 0.24692 0.04552 0.02657 -0.02818 0.29827 6 3 H 1S -0.07521 -0.20585 0.01956 0.03858 -0.28605 7 4 C 1S 0.14342 0.07208 -0.00623 0.02407 -0.24199 8 1PX 0.05652 -0.29660 0.00664 -0.00115 0.07211 9 1PY 0.56928 -0.06262 -0.03702 -0.01722 0.15079 10 1PZ -0.04734 0.29518 0.00636 0.00458 -0.06969 11 5 H 1S 0.11079 0.31075 -0.01450 -0.02076 0.16612 12 6 C 1S -0.14340 0.07219 0.00625 0.02404 -0.24200 13 1PX -0.05777 -0.29674 -0.00659 -0.00117 0.07247 14 1PY 0.56918 0.06189 -0.03702 0.01720 -0.15061 15 1PZ 0.04742 0.29522 -0.00633 0.00456 -0.06974 16 7 C 1S -0.03957 -0.14402 0.02918 -0.01861 0.14535 17 1PX -0.13030 -0.22027 0.00106 -0.00922 0.10983 18 1PY 0.22579 0.08900 0.00196 0.03992 -0.40390 19 1PZ 0.02708 0.31197 0.00550 -0.01828 0.07988 20 8 H 1S -0.11073 0.31075 0.01450 -0.02073 0.16607 21 9 H 1S -0.24692 0.04562 -0.02659 -0.02823 0.29825 22 10 H 1S 0.07516 -0.20593 -0.01950 0.03857 -0.28603 23 11 C 1S -0.01087 0.00309 -0.20514 -0.02500 0.01613 24 1PX -0.00027 0.01143 -0.06886 0.17222 0.00047 25 1PY 0.02359 0.00186 0.62744 -0.02083 0.01627 26 1PZ -0.00048 -0.00453 -0.02585 -0.39935 -0.04766 27 12 H 1S -0.00329 -0.00745 -0.16651 -0.36586 -0.06327 28 13 H 1S -0.00909 0.00537 -0.16568 0.41237 0.02794 29 14 C 1S 0.01088 0.00309 0.20518 -0.02483 0.01624 30 1PX 0.00021 0.01142 0.06747 0.17217 0.00048 31 1PY 0.02358 -0.00185 0.62754 0.02176 -0.01612 32 1PZ 0.00049 -0.00453 0.02623 -0.39926 -0.04763 33 15 H 1S 0.00907 0.00537 0.16527 0.41246 0.02791 34 16 H 1S 0.00329 -0.00747 0.16684 -0.36564 -0.06326 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21334 0.16677 0.39967 -0.00834 -0.18665 2 1PX 0.23197 -0.01942 -0.04571 -0.01073 0.05056 3 1PY 0.03900 0.11581 -0.14259 0.01538 0.36979 4 1PZ -0.34145 0.15108 0.14482 -0.01123 0.00769 5 2 H 1S -0.14849 0.00147 -0.38432 0.00017 0.43426 6 3 H 1S 0.20148 -0.31400 -0.32127 -0.00299 0.02481 7 4 C 1S -0.35220 -0.34033 -0.00641 -0.07379 -0.15151 8 1PX 0.24866 -0.13158 0.05826 -0.04253 0.07889 9 1PY 0.03144 -0.05542 0.03318 0.00472 -0.28430 10 1PZ -0.17398 0.15568 -0.08049 0.07036 -0.10158 11 5 H 1S 0.04814 0.39986 -0.05168 0.11423 -0.11012 12 6 C 1S 0.35221 0.34029 -0.00615 0.07370 0.15128 13 1PX -0.24864 0.13163 0.05836 0.04249 -0.07837 14 1PY 0.03094 -0.05518 -0.03319 0.00475 -0.28464 15 1PZ 0.17390 -0.15561 -0.08059 -0.07033 0.10171 16 7 C 1S -0.21333 -0.16696 0.39970 0.00831 0.18657 17 1PX -0.23197 0.01918 -0.04597 0.01076 -0.05119 18 1PY 0.03843 0.11586 0.14268 0.01538 0.36972 19 1PZ 0.34144 -0.15123 0.14483 0.01117 -0.00787 20 8 H 1S -0.04826 -0.39975 -0.05188 -0.11412 0.11045 21 9 H 1S 0.14855 -0.00135 -0.38449 -0.00013 -0.43423 22 10 H 1S -0.20148 0.31424 -0.32121 0.00304 -0.02457 23 11 C 1S -0.00714 -0.08892 0.09918 0.47083 0.02674 24 1PX 0.01919 0.03847 -0.02258 -0.13199 0.00502 25 1PY 0.00768 0.02379 0.06789 -0.03121 -0.04028 26 1PZ 0.00275 -0.01450 -0.01958 0.06229 -0.02914 27 12 H 1S 0.00440 0.03594 -0.10349 -0.25306 -0.01882 28 13 H 1S 0.00312 0.07162 -0.07821 -0.40774 0.02328 29 14 C 1S 0.00713 0.08891 0.09919 -0.47078 -0.02680 30 1PX -0.01919 -0.03850 -0.02242 0.13201 -0.00494 31 1PY 0.00766 0.02372 -0.06792 -0.03099 -0.04025 32 1PZ -0.00278 0.01451 -0.01955 -0.06233 0.02915 33 15 H 1S -0.00308 -0.07161 -0.07822 0.40771 -0.02324 34 16 H 1S -0.00441 -0.03593 -0.10348 0.25299 0.01888 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09247 -0.00110 0.10158 -0.31175 2 1PX 0.12678 -0.00466 -0.04619 0.02358 3 1PY -0.14323 -0.02438 0.01121 -0.08961 4 1PZ -0.22878 -0.01037 0.05684 -0.17364 5 2 H 1S -0.19934 -0.02442 -0.06159 0.10423 6 3 H 1S 0.17206 0.01587 -0.12821 0.38446 7 4 C 1S -0.29813 0.01267 0.01749 -0.06275 8 1PX -0.06832 -0.01031 0.03845 -0.19805 9 1PY 0.24350 0.02368 -0.01491 0.05186 10 1PZ 0.12820 0.01398 -0.02853 0.26131 11 5 H 1S 0.39638 0.01089 -0.05116 0.28377 12 6 C 1S -0.29828 -0.01261 0.01761 0.06275 13 1PX -0.06782 0.01032 0.03858 0.19789 14 1PY -0.24341 0.02374 0.01498 0.05227 15 1PZ 0.12822 -0.01403 -0.02874 -0.26129 16 7 C 1S 0.09232 0.00126 0.10181 0.31161 17 1PX 0.12645 0.00462 -0.04617 -0.02330 18 1PY 0.14321 -0.02439 -0.01130 -0.08964 19 1PZ -0.22870 0.01049 0.05693 0.17356 20 8 H 1S 0.39641 -0.01100 -0.05142 -0.28374 21 9 H 1S -0.19900 0.02432 -0.06174 -0.10416 22 10 H 1S 0.17198 -0.01609 -0.12841 -0.38428 23 11 C 1S -0.04507 0.10728 -0.35930 -0.06465 24 1PX 0.00381 0.16407 0.05241 -0.01038 25 1PY -0.03316 -0.00535 -0.27287 -0.01610 26 1PZ 0.00745 -0.45108 0.04790 -0.00111 27 12 H 1S 0.04559 -0.42596 0.37460 0.05658 28 13 H 1S 0.04083 0.27132 0.33117 0.05579 29 14 C 1S -0.04500 -0.10789 -0.35914 0.06489 30 1PX 0.00372 -0.16399 0.05215 0.01038 31 1PY 0.03319 -0.00521 0.27302 -0.01627 32 1PZ 0.00746 0.45124 0.04710 0.00108 33 15 H 1S 0.04076 -0.27083 0.33168 -0.05603 34 16 H 1S 0.04557 0.42667 0.37389 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98522 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 -0.02442 0.04791 1.07116 5 2 H 1S 0.55287 -0.07199 -0.80680 -0.10565 0.86534 6 3 H 1S 0.55217 -0.24710 0.30624 0.70772 -0.00634 7 4 C 1S 0.29854 0.33374 0.25646 -0.27037 -0.01343 8 1PX -0.36384 0.19710 -0.34387 0.51641 0.01603 9 1PY -0.23921 -0.30634 -0.06718 0.18130 0.00253 10 1PZ 0.25177 0.62753 0.12836 0.07685 -0.00266 11 5 H 1S -0.01270 -0.01418 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 -0.00240 -0.01311 -0.00890 0.04892 13 1PX -0.00710 0.00219 -0.01878 -0.01477 0.00316 14 1PY 0.00747 0.02564 0.01553 -0.00071 -0.06705 15 1PZ -0.01580 -0.02080 -0.00116 -0.01489 0.00972 16 7 C 1S -0.03375 0.04143 -0.02942 0.01851 0.01343 17 1PX 0.04135 -0.22932 0.07200 -0.12792 -0.01321 18 1PY 0.02950 -0.07251 0.02696 -0.04471 -0.00997 19 1PZ 0.01849 -0.12796 0.04445 -0.11506 -0.00218 20 8 H 1S 0.03982 0.05909 0.02673 -0.02000 -0.01274 21 9 H 1S 0.01343 -0.01323 0.00995 -0.00218 0.00219 22 10 H 1S 0.00452 -0.00088 0.01641 0.00241 0.00060 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.00903 24 1PX -0.03244 0.00870 -0.00739 -0.01815 -0.00541 25 1PY -0.00095 -0.02250 0.01014 -0.01457 -0.01367 26 1PZ -0.01398 0.00304 -0.00282 -0.00979 -0.00214 27 12 H 1S 0.00882 -0.03342 0.01338 -0.01842 -0.00233 28 13 H 1S 0.00897 -0.03442 0.01414 -0.02080 -0.00197 29 14 C 1S 0.01372 -0.10902 0.04814 -0.06668 -0.00498 30 1PX 0.13452 -0.40001 0.14870 -0.22201 -0.00257 31 1PY -0.01930 0.08541 -0.01711 0.04969 -0.00106 32 1PZ 0.04803 -0.17386 0.05780 -0.09427 -0.00025 33 15 H 1S -0.00044 -0.02489 0.00037 -0.01253 0.00681 34 16 H 1S 0.00667 -0.01389 0.00270 -0.01080 0.00619 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00167 1.10056 8 1PX 0.02993 0.05281 1.00960 9 1PY 0.00610 -0.02893 -0.02691 0.99303 10 1PZ 0.00069 -0.03461 -0.00527 0.02304 1.05069 11 5 H 1S 0.07759 0.56720 0.42590 -0.37963 -0.56413 12 6 C 1S -0.01653 0.28490 0.01608 0.48758 0.03089 13 1PX -0.03884 0.01709 0.36982 0.01465 0.24247 14 1PY 0.01704 -0.48755 -0.01254 -0.64804 -0.01627 15 1PZ -0.03440 0.03088 0.24241 0.01677 0.31146 16 7 C 1S 0.00452 -0.00276 -0.00708 -0.00749 -0.01580 17 1PX -0.00085 -0.00243 0.00221 -0.02567 -0.02079 18 1PY -0.01641 0.01311 0.01874 0.01552 0.00111 19 1PZ 0.00242 -0.00890 -0.01476 0.00068 -0.01487 20 8 H 1S 0.00759 -0.01954 -0.00764 -0.01995 -0.01001 21 9 H 1S 0.00060 0.04892 0.00301 0.06705 0.00971 22 10 H 1S 0.04883 -0.01653 -0.03880 -0.01712 -0.03439 23 11 C 1S -0.00851 -0.00625 0.03934 -0.00575 0.02948 24 1PX -0.05382 -0.01330 0.21612 -0.02297 0.17248 25 1PY -0.00739 -0.00014 0.02954 -0.00577 0.02480 26 1PZ -0.01924 -0.00548 0.08629 -0.01100 0.06740 27 12 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 -0.00866 0.00211 -0.00719 29 14 C 1S 0.00531 -0.00181 0.02102 -0.00427 0.02366 30 1PX 0.02224 -0.00221 -0.00767 -0.00050 -0.01319 31 1PY 0.00137 0.00068 -0.02389 0.00596 -0.02097 32 1PZ 0.01236 0.00571 0.00273 -0.00784 0.00324 33 15 H 1S 0.00609 0.00801 0.03161 -0.00791 0.03351 34 16 H 1S 0.00105 0.00072 0.02824 -0.00426 0.02078 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00768 0.05275 1.00951 14 1PY 0.01994 0.02905 0.02694 0.99314 15 1PZ -0.01000 -0.03461 -0.00519 -0.02304 1.05072 16 7 C 1S 0.03982 0.29853 -0.36434 0.23845 0.25176 17 1PX 0.05914 0.33425 0.19581 0.30687 0.62777 18 1PY -0.02662 -0.25575 0.34439 -0.06583 -0.12709 19 1PZ -0.02002 -0.27040 0.51675 -0.18026 0.07671 20 8 H 1S -0.01510 0.56720 0.42507 0.38051 -0.56415 21 9 H 1S -0.01274 -0.01343 0.01605 -0.00250 -0.00266 22 10 H 1S 0.00759 0.00167 0.02994 -0.00604 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00431 0.02366 24 1PX 0.00329 -0.00221 -0.00771 0.00047 -0.01324 25 1PY 0.00007 -0.00068 0.02387 0.00601 0.02094 26 1PZ 0.00161 0.00571 0.00272 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 0.02823 0.00432 0.02078 28 13 H 1S 0.00247 0.00802 0.03161 0.00798 0.03353 29 14 C 1S 0.00421 -0.00625 0.03933 0.00583 0.02948 30 1PX 0.02531 -0.01330 0.21623 0.02344 0.17259 31 1PY -0.00140 0.00011 -0.02910 -0.00579 -0.02445 32 1PZ 0.00861 -0.00548 0.08629 0.01118 0.06741 33 15 H 1S 0.00015 0.00204 -0.00865 -0.00213 -0.00719 34 16 H 1S 0.00670 0.00161 -0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03122 0.98516 18 1PY 0.03045 0.00282 1.08813 19 1PZ 0.03545 -0.02434 -0.04796 1.07114 20 8 H 1S -0.01270 -0.01420 0.00700 0.02011 0.86249 21 9 H 1S 0.55286 -0.07362 0.80666 -0.10559 -0.01991 22 10 H 1S 0.55216 -0.24633 -0.30677 0.70777 0.07758 23 11 C 1S 0.01375 -0.10899 -0.04838 -0.06669 0.00421 24 1PX 0.13454 -0.39958 -0.14945 -0.22189 0.02531 25 1PY 0.01957 -0.08619 -0.01757 -0.05012 0.00145 26 1PZ 0.04808 -0.17381 -0.05816 -0.09425 0.00861 27 12 H 1S 0.00666 -0.01388 -0.00273 -0.01079 0.00670 28 13 H 1S -0.00044 -0.02489 -0.00042 -0.01252 0.00015 29 14 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.00346 30 1PX -0.03244 0.00861 0.00736 -0.01818 0.00330 31 1PY 0.00089 0.02250 0.01021 0.01453 -0.00006 32 1PZ -0.01398 0.00303 0.00281 -0.00979 0.00161 33 15 H 1S 0.00897 -0.03438 -0.01421 -0.02079 0.00247 34 16 H 1S 0.00882 -0.03340 -0.01345 -0.01841 0.00308 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX -0.00255 0.02222 -0.01116 1.02286 25 1PY 0.00106 -0.00133 0.05836 -0.00964 1.02274 26 1PZ -0.00024 0.01233 -0.00607 -0.03901 -0.00819 27 12 H 1S 0.00619 0.00106 0.55444 0.14396 0.39667 28 13 H 1S 0.00680 0.00607 0.55473 -0.38431 0.39821 29 14 C 1S 0.00903 -0.00851 0.30558 0.07444 -0.49425 30 1PX -0.00547 -0.05384 0.07352 0.66164 0.05306 31 1PY 0.01366 0.00729 0.49439 -0.05051 -0.64642 32 1PZ -0.00215 -0.01924 0.03030 0.22469 0.02030 33 15 H 1S -0.00197 0.00585 -0.00971 -0.01902 0.01499 34 16 H 1S -0.00233 0.00253 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69512 0.85615 28 13 H 1S 0.59514 -0.01058 0.86255 29 14 C 1S 0.03027 -0.00745 -0.00971 1.11901 30 1PX 0.22476 -0.01684 -0.01902 -0.01106 1.02283 31 1PY -0.01989 -0.01204 -0.01502 -0.05839 0.00965 32 1PZ 0.19353 0.00264 -0.01897 -0.00607 -0.03903 33 15 H 1S -0.01896 0.07692 -0.02605 0.55473 -0.38345 34 16 H 1S 0.00265 -0.02617 0.07692 0.55445 0.14475 31 32 33 34 31 1PY 1.02277 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39898 0.59517 0.86255 34 16 H 1S -0.39637 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00960 9 1PY 0.00000 0.00000 0.00000 0.99303 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00951 14 1PY 0.00000 0.00000 0.00000 0.99314 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98516 18 1PY 0.00000 0.00000 1.08813 19 1PZ 0.00000 0.00000 0.00000 1.07114 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 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 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 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 1.02277 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00960 9 1PY 0.99303 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00951 14 1PY 0.99314 15 1PZ 1.05072 16 7 C 1S 1.12397 17 1PX 0.98516 18 1PY 1.08813 19 1PZ 1.07114 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02277 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268474 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153873 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153941 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 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 4.280324 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856147 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.268474 2 H 0.134661 3 H 0.149209 4 C -0.153873 5 H 0.137500 6 C -0.153941 7 C -0.268402 8 H 0.137506 9 H 0.134655 10 H 0.149200 11 C -0.280324 12 H 0.143853 13 H 0.137449 14 C -0.280324 15 H 0.137447 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016372 6 C -0.016435 7 C 0.015453 11 C 0.000978 14 C 0.000980 APT charges: 1 1 C -0.268474 2 H 0.134661 3 H 0.149209 4 C -0.153873 5 H 0.137500 6 C -0.153941 7 C -0.268402 8 H 0.137506 9 H 0.134655 10 H 0.149200 11 C -0.280324 12 H 0.143853 13 H 0.137449 14 C -0.280324 15 H 0.137447 16 H 0.143856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016372 6 C -0.016435 7 C 0.015453 11 C 0.000978 14 C 0.000980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440469357664D+02 E-N=-2.461438733038D+02 KE=-2.102707144343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952670 -0.971436 3 O -0.926216 -0.941259 4 O -0.805962 -0.818324 5 O -0.751841 -0.777569 6 O -0.656494 -0.680203 7 O -0.619262 -0.613089 8 O -0.588253 -0.586490 9 O -0.530475 -0.499587 10 O -0.512346 -0.489807 11 O -0.501744 -0.505150 12 O -0.462292 -0.453824 13 O -0.461046 -0.480585 14 O -0.440216 -0.447707 15 O -0.429249 -0.457711 16 O -0.327548 -0.360860 17 O -0.325330 -0.354730 18 V 0.017322 -0.260071 19 V 0.030666 -0.254565 20 V 0.098261 -0.218328 21 V 0.184947 -0.168039 22 V 0.193659 -0.188135 23 V 0.209701 -0.151704 24 V 0.210098 -0.237066 25 V 0.216294 -0.211594 26 V 0.218230 -0.178888 27 V 0.224918 -0.243708 28 V 0.229015 -0.244549 29 V 0.234958 -0.245857 30 V 0.238253 -0.189014 31 V 0.239729 -0.207080 32 V 0.244455 -0.201745 33 V 0.244617 -0.228607 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707144343D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007089 -0.000005400 0.000004927 2 1 -0.000002221 0.000000209 0.000000387 3 1 -0.000001527 0.000001135 0.000000703 4 6 0.000006984 0.000007526 -0.000007072 5 1 -0.000000903 0.000000489 -0.000001534 6 6 0.000004236 -0.000002425 -0.000001036 7 6 -0.000002052 0.000006509 0.000004804 8 1 -0.000000270 -0.000000440 -0.000000621 9 1 0.000000389 -0.000000230 0.000000409 10 1 -0.000009561 -0.000000383 -0.000007365 11 6 0.000003862 0.000008302 0.000003681 12 1 0.000001183 -0.000000314 -0.000000560 13 1 0.000007365 -0.000000404 0.000003962 14 6 -0.000000988 -0.000012414 -0.000002660 15 1 -0.000000140 -0.000000531 0.000001693 16 1 0.000000733 -0.000001628 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012414 RMS 0.000004211 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 0.337216 -1.405129 0.509421 2 1 0 0.236685 -2.477311 0.401609 3 1 0 0.051908 -1.044217 1.493500 4 6 0 1.235978 -0.698525 -0.283098 5 1 0 1.826314 -1.223714 -1.033222 6 6 0 1.234535 0.700892 -0.283099 7 6 0 0.334345 1.405631 0.509498 8 1 0 1.823726 1.227305 -1.033262 9 1 0 0.231670 2.477625 0.401785 10 1 0 0.050027 1.044104 1.493657 11 6 0 -1.467557 0.696841 -0.243244 12 1 0 -1.330635 1.239289 -1.171497 13 1 0 -2.022176 1.242403 0.510624 14 6 0 -1.466211 -0.699511 -0.243269 15 1 0 -2.019605 -1.246189 0.510674 16 1 0 -1.328193 -1.241665 -1.171522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082269 0.000000 3 H 1.086310 1.811113 0.000000 4 C 1.391096 2.152090 2.162828 0.000000 5 H 2.151761 2.481365 3.092744 1.089499 0.000000 6 C 2.422519 3.400810 2.756867 1.399419 2.148720 7 C 2.810762 3.885669 2.655143 2.422525 3.394026 8 H 3.394008 4.278053 3.831928 2.148724 2.451020 9 H 3.885680 4.954939 3.691548 3.400829 4.278090 10 H 2.655172 3.691582 2.088321 2.756827 3.831881 11 C 2.870886 3.659989 2.890733 3.042653 3.893865 12 H 3.549670 4.329465 3.772006 3.336447 4.006474 13 H 3.546288 4.353230 3.239830 3.874631 4.824528 14 C 2.077687 2.544856 2.332353 2.702483 3.426301 15 H 2.362174 2.572625 2.301718 3.395413 4.144299 16 H 2.371893 2.539765 3.007658 2.767539 3.157588 6 7 8 9 10 6 C 0.000000 7 C 1.391118 0.000000 8 H 1.089495 2.151781 0.000000 9 H 2.152112 1.082273 2.481392 0.000000 10 H 2.162803 1.086327 3.092715 1.811122 0.000000 11 C 2.702389 2.077464 3.426085 2.544528 2.332483 12 H 2.767530 2.371830 3.157411 2.539585 3.007885 13 H 3.395497 2.362169 4.144246 2.572439 2.302108 14 C 3.042490 2.870590 3.893635 3.659657 2.890689 15 H 3.874356 3.545876 4.824220 4.352802 3.239610 16 H 3.336226 3.549372 4.006185 4.329156 3.771924 11 12 13 14 15 11 C 0.000000 12 H 1.083813 0.000000 13 H 1.083309 1.818728 0.000000 14 C 1.396353 2.153819 2.156034 0.000000 15 H 2.156042 3.079282 2.488593 1.083296 0.000000 16 H 2.153818 2.480955 3.079257 1.083806 1.818751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149669 3.9046344 2.4736878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644020374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 2.045782 -3.749603 0.971572 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550633952 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.015824960 0.003649439 -0.003210073 2 1 -0.000259630 0.000204423 -0.000173230 3 1 0.001148467 -0.000421479 0.000478925 4 6 0.002137296 0.005705695 -0.002617696 5 1 0.000441073 -0.000180335 0.000566626 6 6 0.002146284 -0.005695834 -0.002611964 7 6 -0.015816133 -0.003678114 -0.003212199 8 1 0.000441733 0.000181335 0.000567836 9 1 -0.000255761 -0.000204663 -0.000172817 10 1 0.001139146 0.000424619 0.000470185 11 6 0.013999506 0.008180224 0.005665089 12 1 -0.000856258 -0.000322170 -0.000223510 13 1 -0.000790658 -0.000325052 -0.000479105 14 6 0.014006616 -0.008158804 0.005655895 15 1 -0.000798943 0.000322282 -0.000481120 16 1 -0.000857777 0.000318437 -0.000222841 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824960 RMS 0.005070625 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 = 0.000020158 at pt 45 Maximum DWI gradient std dev = 0.028283505 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319922 -1.401130 0.505627 2 1 0 0.233758 -2.475064 0.399455 3 1 0 0.066680 -1.049258 1.502090 4 6 0 1.238253 -0.692351 -0.285903 5 1 0 1.832694 -1.226488 -1.025899 6 6 0 1.236824 0.694727 -0.285899 7 6 0 0.317061 1.401606 0.505700 8 1 0 1.830120 1.230097 -1.025918 9 1 0 0.228795 2.475385 0.399639 10 1 0 0.064689 1.049172 1.502191 11 6 0 -1.452129 0.705523 -0.236972 12 1 0 -1.342035 1.235958 -1.175949 13 1 0 -2.033977 1.239059 0.505268 14 6 0 -1.450778 -0.708174 -0.237003 15 1 0 -2.031482 -1.242874 0.505283 16 1 0 -1.339609 -1.238376 -1.175974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082603 0.000000 3 H 1.086685 1.810150 0.000000 4 C 1.404358 2.157960 2.167230 0.000000 5 H 2.159757 2.479349 3.088842 1.089153 0.000000 6 C 2.420711 3.394617 2.758192 1.387079 2.143298 7 C 2.802738 3.879020 2.657483 2.420720 3.398501 8 H 3.398482 4.278816 3.833536 2.143300 2.456586 9 H 3.879035 4.950451 3.696591 3.394632 4.278845 10 H 2.657492 3.696599 2.098430 2.758158 3.833498 11 C 2.851247 3.655596 2.900064 3.032260 3.891675 12 H 3.541756 4.328591 3.791910 3.341922 4.020579 13 H 3.537152 4.352990 3.262332 3.881209 4.834722 14 C 2.041340 2.522823 2.333123 2.689522 3.416459 15 H 2.356724 2.580853 2.330965 3.408844 4.156518 16 H 2.368188 2.546930 3.030749 2.781320 3.175872 6 7 8 9 10 6 C 0.000000 7 C 1.404375 0.000000 8 H 1.089150 2.159772 0.000000 9 H 2.157969 1.082609 2.479354 0.000000 10 H 2.167210 1.086691 3.088821 1.810148 0.000000 11 C 2.689420 2.041109 3.416251 2.522536 2.333134 12 H 2.781301 2.368118 3.175706 2.546795 3.030873 13 H 3.408868 2.356650 4.156423 2.580658 2.331161 14 C 3.032116 2.850970 3.891474 3.655315 2.899948 15 H 3.880991 3.536797 4.834473 4.352639 3.262090 16 H 3.341725 3.541481 4.020330 4.328333 3.791767 11 12 13 14 15 11 C 0.000000 12 H 1.084047 0.000000 13 H 1.083571 1.818043 0.000000 14 C 1.413698 2.161733 2.163979 0.000000 15 H 2.163988 3.073513 2.481935 1.083564 0.000000 16 H 2.161743 2.474335 3.073501 1.084038 1.818057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259497 3.9383945 2.4887288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407590768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000205 0.000000 0.000165 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293834616 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=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032917915 0.007826906 -0.007424990 2 1 -0.000492939 0.000406801 -0.000360333 3 1 0.002353765 -0.000867687 0.001118482 4 6 0.004023925 0.010455291 -0.005168868 5 1 0.001042491 -0.000451547 0.001253302 6 6 0.004047360 -0.010444539 -0.005165492 7 6 -0.032904964 -0.007884034 -0.007431984 8 1 0.001043102 0.000453956 0.001254743 9 1 -0.000488865 -0.000406816 -0.000359392 10 1 0.002347600 0.000871980 0.001117205 11 6 0.029482703 0.016289305 0.012087557 12 1 -0.001759944 -0.000639166 -0.000541545 13 1 -0.001756820 -0.000647654 -0.000958185 14 6 0.029502838 -0.016241629 0.012081326 15 1 -0.001760288 0.000643937 -0.000959701 16 1 -0.001762050 0.000634895 -0.000542125 ------------------------------------------------------------------- Cartesian Forces: Max 0.032917915 RMS 0.010511556 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010501944 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 0.302541 -1.397051 0.501599 2 1 0 0.230714 -2.472721 0.397220 3 1 0 0.081183 -1.054559 1.509622 4 6 0 1.240349 -0.686993 -0.288631 5 1 0 1.839631 -1.229544 -1.017876 6 6 0 1.238932 0.689374 -0.288625 7 6 0 0.299687 1.397496 0.501669 8 1 0 1.837059 1.233169 -1.017888 9 1 0 0.225774 2.473043 0.397410 10 1 0 0.079160 1.054501 1.509712 11 6 0 -1.436533 0.714058 -0.230538 12 1 0 -1.352906 1.232095 -1.179751 13 1 0 -2.045357 1.235169 0.499622 14 6 0 -1.435170 -0.716683 -0.230573 15 1 0 -2.042882 -1.239010 0.499631 16 1 0 -1.350492 -1.234539 -1.179780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.087386 1.808585 0.000000 4 C 1.417085 2.163002 2.170826 0.000000 5 H 2.167835 2.477216 3.083991 1.088715 0.000000 6 C 2.419597 3.389060 2.759597 1.376367 2.138900 7 C 2.794548 3.872240 2.660129 2.419610 3.403202 8 H 3.403181 4.279777 3.834723 2.138901 2.462714 9 H 3.872257 4.945766 3.701607 3.389076 4.279804 10 H 2.660131 3.701608 2.109062 2.759565 3.834687 11 C 2.831463 3.650939 2.908543 3.021922 3.889825 12 H 3.532684 4.326703 3.810266 3.346934 4.034621 13 H 3.527210 4.351946 3.284072 3.887404 4.844661 14 C 2.004649 2.500593 2.332759 2.676313 3.406933 15 H 2.350742 2.588778 2.359185 3.421357 4.168552 16 H 2.363464 2.553475 3.052043 2.793995 3.194233 6 7 8 9 10 6 C 0.000000 7 C 1.417104 0.000000 8 H 1.088712 2.167849 0.000000 9 H 2.163009 1.083113 2.477215 0.000000 10 H 2.170808 1.087395 3.083974 1.808582 0.000000 11 C 2.676209 2.004413 3.406728 2.500322 2.332744 12 H 2.793972 2.363386 3.194069 2.553355 3.052141 13 H 3.421371 2.350656 4.168452 2.588593 2.359342 14 C 3.021785 2.831193 3.889636 3.650677 2.908415 15 H 3.887198 3.526867 4.844427 4.351618 3.283826 16 H 3.346747 3.532417 4.034386 4.326466 3.810115 11 12 13 14 15 11 C 0.000000 12 H 1.084602 0.000000 13 H 1.084139 1.816533 0.000000 14 C 1.430741 2.169203 2.171460 0.000000 15 H 2.171470 3.066391 2.474180 1.084130 0.000000 16 H 2.169215 2.466636 3.066380 1.084592 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): 4.4371941 3.9732450 2.5036230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3271893695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100372627875 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=9.21D-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=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-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 -0.046285370 0.011381652 -0.011347138 2 1 -0.000734814 0.000572264 -0.000532789 3 1 0.003173220 -0.001231343 0.001419784 4 6 0.004963660 0.012414659 -0.006884111 5 1 0.001586736 -0.000713125 0.001896821 6 6 0.004991042 -0.012401951 -0.006881274 7 6 -0.046265898 -0.011463533 -0.011353943 8 1 0.001586891 0.000716647 0.001898186 9 1 -0.000730126 -0.000572515 -0.000531588 10 1 0.003167084 0.001237580 0.001417641 11 6 0.041944671 0.021977579 0.017455115 12 1 -0.002315500 -0.000967039 -0.000665012 13 1 -0.002367623 -0.000980556 -0.001336456 14 6 0.041976098 -0.021907325 0.017447717 15 1 -0.002371518 0.000975173 -0.001337180 16 1 -0.002318553 0.000961837 -0.000665774 ------------------------------------------------------------------- Cartesian Forces: Max 0.046285370 RMS 0.014733776 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501253 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # 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 0.285066 -1.392694 0.497119 2 1 0 0.227185 -2.470159 0.394715 3 1 0 0.094948 -1.059966 1.515891 4 6 0 1.242089 -0.682643 -0.291157 5 1 0 1.847020 -1.232933 -1.009096 6 6 0 1.240682 0.685028 -0.291150 7 6 0 0.282219 1.393108 0.497186 8 1 0 1.844448 1.236574 -1.009102 9 1 0 0.222264 2.470479 0.394910 10 1 0 0.092899 1.059935 1.515972 11 6 0 -1.420583 0.722142 -0.223855 12 1 0 -1.362820 1.227710 -1.182699 13 1 0 -2.055783 1.230743 0.493897 14 6 0 -1.419208 -0.724740 -0.223893 15 1 0 -2.053324 -1.234607 0.493904 16 1 0 -1.360420 -1.230176 -1.182731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083867 0.000000 3 H 1.088461 1.806424 0.000000 4 C 1.428792 2.166948 2.173413 0.000000 5 H 2.175755 2.474930 3.078186 1.088208 0.000000 6 C 2.418987 3.384197 2.760997 1.367672 2.135806 7 C 2.785804 3.865018 2.662780 2.419003 3.407870 8 H 3.407848 4.280901 3.835418 2.135808 2.469509 9 H 3.865035 4.940641 3.706325 3.384214 4.280926 10 H 2.662776 3.706321 2.119901 2.760965 3.835381 11 C 2.810974 3.645346 2.915383 3.011274 3.887950 12 H 3.521908 4.323261 3.826347 3.351096 4.048207 13 H 3.515964 4.349535 3.304158 3.892726 4.853923 14 C 1.967377 2.477857 2.330642 2.662480 3.397507 15 H 2.343730 2.595602 2.385378 3.432308 4.179916 16 H 2.357102 2.558590 3.070769 2.804951 3.212138 6 7 8 9 10 6 C 0.000000 7 C 1.428811 0.000000 8 H 1.088206 2.175768 0.000000 9 H 2.166953 1.083874 2.474924 0.000000 10 H 2.173396 1.088472 3.078169 1.806419 0.000000 11 C 2.662374 1.967138 3.397305 2.477600 2.330607 12 H 2.804922 2.357016 3.211975 2.558480 3.070845 13 H 3.432315 2.343636 4.179814 2.595428 2.385508 14 C 3.011143 2.810710 3.887770 3.645102 2.915246 15 H 3.892530 3.515631 4.853699 4.349226 3.303910 16 H 3.350918 3.521648 4.047985 4.323041 3.826191 11 12 13 14 15 11 C 0.000000 12 H 1.085503 0.000000 13 H 1.085045 1.814161 0.000000 14 C 1.446882 2.175901 2.178155 0.000000 15 H 2.178166 3.057907 2.465351 1.085035 0.000000 16 H 2.175915 2.457886 3.057896 1.085492 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498654 4.0105184 2.5189825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348636907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915975617009E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 -0.054824606 0.014193552 -0.014764938 2 1 -0.001006228 0.000720323 -0.000701862 3 1 0.003505082 -0.001453601 0.001368728 4 6 0.004789810 0.011848865 -0.007528484 5 1 0.001977102 -0.000924962 0.002427435 6 6 0.004815773 -0.011836214 -0.007525960 7 6 -0.054797740 -0.014290376 -0.014771649 8 1 0.001976742 0.000929240 0.002428690 9 1 -0.001001106 -0.000721023 -0.000700576 10 1 0.003498677 0.001460465 0.001366587 11 6 0.050492467 0.024513564 0.021341589 12 1 -0.002449197 -0.001255462 -0.000576741 13 1 -0.002524995 -0.001273558 -0.001559512 14 6 0.050530520 -0.024428590 0.021334323 15 1 -0.002529278 0.001267732 -0.001560008 16 1 -0.002453024 0.001250046 -0.000577620 ------------------------------------------------------------------- Cartesian Forces: Max 0.054824606 RMS 0.017438001 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529815 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # 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 0.267548 -1.388053 0.492164 2 1 0 0.223023 -2.467358 0.391872 3 1 0 0.107670 -1.065360 1.520778 4 6 0 1.243443 -0.679221 -0.293460 5 1 0 1.854730 -1.236622 -0.999570 6 6 0 1.242043 0.681610 -0.293452 7 6 0 0.264711 1.388436 0.492230 8 1 0 1.852155 1.240279 -0.999572 9 1 0 0.218121 2.467675 0.392071 10 1 0 0.105598 1.065355 1.520851 11 6 0 -1.404301 0.729699 -0.216925 12 1 0 -1.371502 1.222849 -1.184696 13 1 0 -2.064939 1.225833 0.488244 14 6 0 -1.402914 -0.732269 -0.216964 15 1 0 -2.062496 -1.229718 0.488249 16 1 0 -1.369116 -1.225334 -1.184731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084869 0.000000 3 H 1.089834 1.803700 0.000000 4 C 1.439451 2.169878 2.174982 0.000000 5 H 2.183425 2.472506 3.071433 1.087639 0.000000 6 C 2.418747 3.379952 2.762271 1.360832 2.133917 7 C 2.776490 3.857325 2.665275 2.418766 3.412411 8 H 3.412387 4.282145 3.835540 2.133918 2.476903 9 H 3.857343 4.935035 3.710595 3.379969 4.282169 10 H 2.665264 3.710585 2.130716 2.762239 3.835503 11 C 2.789760 3.638679 2.920257 3.000244 3.885902 12 H 3.509295 4.318067 3.839719 3.354119 4.061015 13 H 3.503271 4.345540 3.322036 3.896881 4.862209 14 C 1.929601 2.454564 2.326491 2.647994 3.388080 15 H 2.335421 2.600892 2.408889 3.441417 4.190264 16 H 2.348856 2.561875 3.086465 2.813907 3.229179 6 7 8 9 10 6 C 0.000000 7 C 1.439471 0.000000 8 H 1.087636 2.183438 0.000000 9 H 2.169882 1.084878 2.472496 0.000000 10 H 2.174963 1.089845 3.071416 1.803693 0.000000 11 C 2.647888 1.929362 3.387881 2.454321 2.326441 12 H 2.813872 2.348764 3.229015 2.561774 3.086521 13 H 3.441418 2.335321 4.190159 2.600728 2.408996 14 C 3.000118 2.789502 3.885730 3.638450 2.920113 15 H 3.896693 3.502947 4.861995 4.345248 3.321785 16 H 3.353949 3.509043 4.060803 4.317864 3.839559 11 12 13 14 15 11 C 0.000000 12 H 1.086671 0.000000 13 H 1.086211 1.810964 0.000000 14 C 1.461968 2.181738 2.183977 0.000000 15 H 2.183988 3.048164 2.455552 1.086200 0.000000 16 H 2.181752 2.448185 3.048153 1.086659 1.810983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643260 4.0505235 2.5349644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674964100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817196845303E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059538407 0.016283023 -0.017607130 2 1 -0.001286700 0.000844407 -0.000864047 3 1 0.003466087 -0.001552669 0.001104968 4 6 0.003905070 0.010031835 -0.007432448 5 1 0.002221330 -0.001082653 0.002844427 6 6 0.003927163 -0.010020698 -0.007430149 7 6 -0.059504233 -0.016387172 -0.017613077 8 1 0.002220542 0.001087388 0.002845532 9 1 -0.001281319 -0.000845626 -0.000862754 10 1 0.003459615 0.001559415 0.001102965 11 6 0.055818489 0.024766592 0.023963404 12 1 -0.002274938 -0.001480407 -0.000365097 13 1 -0.002354371 -0.001501120 -0.001638643 14 6 0.055859955 -0.024673239 0.023957093 15 1 -0.002358966 0.001495561 -0.001639056 16 1 -0.002279316 0.001475363 -0.000365987 ------------------------------------------------------------------- Cartesian Forces: Max 0.059538407 RMS 0.018979098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303631 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # 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 0.250043 -1.383154 0.486744 2 1 0 0.218145 -2.464325 0.388644 3 1 0 0.119132 -1.070655 1.524260 4 6 0 1.244408 -0.676591 -0.295540 5 1 0 1.862653 -1.240569 -0.989301 6 6 0 1.243014 0.678983 -0.295532 7 6 0 0.247216 1.383507 0.486808 8 1 0 1.860075 1.244243 -0.989299 9 1 0 0.213262 2.464637 0.388848 10 1 0 0.117039 1.070671 1.524327 11 6 0 -1.387736 0.736697 -0.209763 12 1 0 -1.378764 1.217579 -1.185728 13 1 0 -2.072626 1.220512 0.482809 14 6 0 -1.386337 -0.739240 -0.209804 15 1 0 -2.070199 -1.224415 0.482813 16 1 0 -1.376393 -1.220080 -1.185766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086081 0.000000 3 H 1.091437 1.800485 0.000000 4 C 1.449125 2.171939 2.175593 0.000000 5 H 2.190787 2.469963 3.063776 1.087015 0.000000 6 C 2.418751 3.376217 2.763329 1.355574 2.133060 7 C 2.766662 3.849194 2.667512 2.418772 3.416768 8 H 3.416741 4.283473 3.835051 2.133061 2.484812 9 H 3.849212 4.928965 3.714338 3.376235 4.283495 10 H 2.667495 3.714324 2.141327 2.763295 3.835012 11 C 2.767889 3.630908 2.923014 2.988799 3.883592 12 H 3.494851 4.311053 3.850161 3.355792 4.072818 13 H 3.489109 4.339876 3.337345 3.899685 4.869337 14 C 1.891439 2.430724 2.320184 2.632887 3.378591 15 H 2.325669 2.604374 2.429286 3.448560 4.199369 16 H 2.338627 2.563097 3.098898 2.820724 3.245064 6 7 8 9 10 6 C 0.000000 7 C 1.449145 0.000000 8 H 1.087013 2.190799 0.000000 9 H 2.171941 1.086090 2.469949 0.000000 10 H 2.175575 1.091448 3.063759 1.800476 0.000000 11 C 2.632780 1.891201 3.378395 2.430495 2.320119 12 H 2.820683 2.338529 3.244899 2.563005 3.098936 13 H 3.448556 2.325565 4.199263 2.604221 2.429371 14 C 2.988677 2.767638 3.883427 3.630693 2.922863 15 H 3.899503 3.488795 4.869132 4.339601 3.337092 16 H 3.355630 3.494607 4.072617 4.310865 3.849998 11 12 13 14 15 11 C 0.000000 12 H 1.088042 0.000000 13 H 1.087570 1.807061 0.000000 14 C 1.475938 2.186693 2.188912 0.000000 15 H 2.188923 3.037342 2.444928 1.087558 0.000000 16 H 2.186707 2.437660 3.037330 1.088029 1.807081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807563 4.0933582 2.5516350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7268136958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712751024129E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.061494249 0.017662933 -0.019820564 2 1 -0.001550534 0.000936023 -0.001013000 3 1 0.003190784 -0.001563236 0.000747275 4 6 0.002702862 0.007930271 -0.006936974 5 1 0.002349595 -0.001189828 0.003164893 6 6 0.002720756 -0.007921314 -0.006934901 7 6 -0.061453220 -0.017768946 -0.019825117 8 1 0.002348470 0.001194770 0.003165841 9 1 -0.001545057 -0.000937724 -0.001011762 10 1 0.003184471 0.001569404 0.000745526 11 6 0.058666566 0.023661034 0.025574563 12 1 -0.001917996 -0.001638710 -0.000107851 13 1 -0.001992347 -0.001657928 -0.001604341 14 6 0.058709680 -0.023564123 0.025569804 15 1 -0.001997106 0.001653018 -0.001604712 16 1 -0.001922674 0.001634355 -0.000108680 ------------------------------------------------------------------- Cartesian Forces: Max 0.061494249 RMS 0.019695592 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475540 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # 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 0.232597 -1.378046 0.480884 2 1 0 0.212523 -2.461092 0.385000 3 1 0 0.129219 -1.075797 1.526393 4 6 0 1.244996 -0.674595 -0.297411 5 1 0 1.870715 -1.244733 -0.978276 6 6 0 1.243607 0.676989 -0.297402 7 6 0 0.229783 1.378368 0.480947 8 1 0 1.868133 1.248423 -0.978272 9 1 0 0.207659 2.461397 0.385208 10 1 0 0.127105 1.075833 1.526454 11 6 0 -1.370945 0.743140 -0.202394 12 1 0 -1.384520 1.211960 -1.185845 13 1 0 -2.078763 1.214857 0.477716 14 6 0 -1.369533 -0.745655 -0.202436 15 1 0 -2.076352 -1.218777 0.477719 16 1 0 -1.382165 -1.214475 -1.185886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087468 0.000000 3 H 1.093220 1.796875 0.000000 4 C 1.457923 2.173305 2.175358 0.000000 5 H 2.197806 2.467316 3.055276 1.086351 0.000000 6 C 2.418892 3.372886 2.764117 1.351585 2.133042 7 C 2.756415 3.840698 2.669456 2.418916 3.420913 8 H 3.420885 4.284864 3.833949 2.133043 2.493157 9 H 3.840716 4.922492 3.717552 3.372905 4.284885 10 H 2.669431 3.717533 2.151630 2.764084 3.833910 11 C 2.745476 3.622085 2.923649 2.976936 3.880978 12 H 3.478675 4.302256 3.857651 3.356004 4.083500 13 H 3.473549 4.332573 3.349926 3.901055 4.875231 14 C 1.853015 2.406389 2.311731 2.617219 3.369008 15 H 2.314437 2.605934 2.446366 3.453739 4.207129 16 H 2.326443 2.562181 3.108050 2.825392 3.259639 6 7 8 9 10 6 C 0.000000 7 C 1.457943 0.000000 8 H 1.086349 2.197816 0.000000 9 H 2.173306 1.087477 2.467297 0.000000 10 H 2.175339 1.093232 3.055260 1.796864 0.000000 11 C 2.617114 1.852781 3.368816 2.406174 2.311656 12 H 2.825346 2.326341 3.259473 2.562096 3.108071 13 H 3.453731 2.314332 4.207020 2.605791 2.446433 14 C 2.976817 2.745232 3.880819 3.621884 2.923491 15 H 3.900880 3.473245 4.875033 4.332314 3.349672 16 H 3.355849 3.478440 4.083309 4.302082 3.857485 11 12 13 14 15 11 C 0.000000 12 H 1.089566 0.000000 13 H 1.089070 1.802614 0.000000 14 C 1.488795 2.190793 2.192994 0.000000 15 H 2.193004 3.025650 2.433635 1.089058 0.000000 16 H 2.190808 2.426435 3.025636 1.089553 1.802636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991936 4.1389786 2.5689941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129860272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606434219695E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061383117 0.018349382 -0.021372839 2 1 -0.001776751 0.000990036 -0.001144177 3 1 0.002782198 -0.001516232 0.000372199 4 6 0.001428456 0.006015248 -0.006254963 5 1 0.002389159 -0.001251745 0.003403798 6 6 0.001442750 -0.006008649 -0.006253100 7 6 -0.061335910 -0.018453165 -0.021375442 8 1 0.002387815 0.001256714 0.003404577 9 1 -0.001771310 -0.000992151 -0.001143015 10 1 0.002776253 0.001521593 0.000370769 11 6 0.059527415 0.021790927 0.026340419 12 1 -0.001474083 -0.001735622 0.000144348 13 1 -0.001540312 -0.001747418 -0.001486773 14 6 0.059571336 -0.021694351 0.026337681 15 1 -0.001545065 0.001743339 -0.001487137 16 1 -0.001478835 0.001732095 0.000143656 ------------------------------------------------------------------- Cartesian Forces: Max 0.061383117 RMS 0.019788157 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= -0.0038866895 Current lowest Hessian eigenvalue = 0.0003129628 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967027 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82892 # 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 0.215252 -1.372783 0.474617 2 1 0 0.206162 -2.457703 0.380906 3 1 0 0.137898 -1.080776 1.527277 4 6 0 1.245231 -0.673087 -0.299090 5 1 0 1.878877 -1.249084 -0.966455 6 6 0 1.243845 0.675483 -0.299081 7 6 0 0.212452 1.373077 0.474679 8 1 0 1.876290 1.252792 -0.966449 9 1 0 0.201316 2.458001 0.381119 10 1 0 0.135765 1.080829 1.527334 11 6 0 -1.353985 0.749045 -0.194839 12 1 0 -1.388770 1.206038 -1.185135 13 1 0 -2.083354 1.208935 0.473062 14 6 0 -1.352561 -0.751533 -0.194881 15 1 0 -2.080959 -1.212868 0.473064 16 1 0 -1.386431 -1.208564 -1.185178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088998 0.000000 3 H 1.095146 1.792974 0.000000 4 C 1.465965 2.174147 2.174400 0.000000 5 H 2.204459 2.464573 3.045987 1.085659 0.000000 6 C 2.419092 3.369870 2.764624 1.348571 2.133685 7 C 2.745861 3.831933 2.671126 2.419119 3.424846 8 H 3.424816 4.286312 3.832260 2.133685 2.501877 9 H 3.831950 4.915707 3.720302 3.369890 4.286332 10 H 2.671094 3.720277 2.161606 2.764590 3.832221 11 C 2.722651 3.612309 2.922267 2.964667 3.878055 12 H 3.460922 4.291771 3.862307 3.354720 4.093038 13 H 3.456713 4.323727 3.359778 3.900988 4.879892 14 C 1.814447 2.381631 2.301239 2.601065 3.359327 15 H 2.301773 2.605577 2.460110 3.457040 4.213529 16 H 2.312418 2.559165 3.114053 2.827991 3.272876 6 7 8 9 10 6 C 0.000000 7 C 1.465986 0.000000 8 H 1.085657 2.204467 0.000000 9 H 2.174146 1.089008 2.464550 0.000000 10 H 2.174382 1.095158 3.045973 1.792961 0.000000 11 C 2.600962 1.814221 3.359140 2.381432 2.301155 12 H 2.827940 2.312314 3.272709 2.559088 3.114060 13 H 3.457027 2.301667 4.213419 2.605444 2.460161 14 C 2.964550 2.722415 3.877901 3.612121 2.922104 15 H 3.900820 3.456421 4.879702 4.323483 3.359523 16 H 3.354572 3.460697 4.092855 4.291611 3.862139 11 12 13 14 15 11 C 0.000000 12 H 1.091210 0.000000 13 H 1.090674 1.797797 0.000000 14 C 1.500578 2.194083 2.196279 0.000000 15 H 2.196289 3.013280 2.421804 1.090662 0.000000 16 H 2.194096 2.414603 3.013265 1.091198 1.797819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195748 4.1872627 2.5869959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251939205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501197434590E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059578351 0.018354117 -0.022237405 2 1 -0.001949825 0.001003339 -0.001254594 3 1 0.002312782 -0.001435824 0.000025438 4 6 0.000216590 0.004442976 -0.005498799 5 1 0.002360573 -0.001273385 0.003569871 6 6 0.000228217 -0.004438622 -0.005497138 7 6 -0.059525841 -0.018452372 -0.022237599 8 1 0.002359121 0.001278233 0.003570478 9 1 -0.001944535 -0.001005754 -0.001253520 10 1 0.002307370 0.001440292 0.000024377 11 6 0.058667881 0.019479439 0.026345004 12 1 -0.001010935 -0.001778695 0.000361513 13 1 -0.001067537 -0.001775917 -0.001311449 14 6 0.058712170 -0.019386510 0.026344626 15 1 -0.001072116 0.001772693 -0.001311811 16 1 -0.001015566 0.001775990 0.000361007 ------------------------------------------------------------------- Cartesian Forces: Max 0.059578351 RMS 0.019354049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660470 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09021 # 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 0.198044 -1.367428 0.467974 2 1 0 0.199072 -2.454215 0.376316 3 1 0 0.145203 -1.085625 1.527035 4 6 0 1.245131 -0.671943 -0.300601 5 1 0 1.887139 -1.253607 -0.953753 6 6 0 1.243749 0.674340 -0.300591 7 6 0 0.195261 1.367694 0.468036 8 1 0 1.884547 1.257332 -0.953745 9 1 0 0.194245 2.454504 0.376532 10 1 0 0.143051 1.085693 1.527088 11 6 0 -1.336909 0.754434 -0.187118 12 1 0 -1.391572 1.199829 -1.183701 13 1 0 -2.086461 1.202789 0.468918 14 6 0 -1.335472 -0.756896 -0.187161 15 1 0 -2.084081 -1.206732 0.468919 16 1 0 -1.389249 -1.202363 -1.183746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 H 1.097186 1.788880 0.000000 4 C 1.473363 2.174614 2.172839 0.000000 5 H 2.210725 2.461730 3.035930 1.084949 0.000000 6 C 2.419299 3.367107 2.764869 1.346284 2.134843 7 C 2.735124 3.823011 2.672595 2.419329 3.428580 8 H 3.428548 4.287828 3.830018 2.134843 2.510941 9 H 3.823028 4.908721 3.722711 3.367127 4.287848 10 H 2.672555 3.722682 2.171319 2.764835 3.829979 11 C 2.699542 3.601684 2.919040 2.952010 3.874848 12 H 3.441761 4.279701 3.864333 3.351955 4.101485 13 H 3.438748 4.313458 3.367013 3.899525 4.883378 14 C 1.775844 2.356528 2.288870 2.584492 3.349568 15 H 2.287776 2.603378 2.470624 3.458586 4.218624 16 H 2.296720 2.554152 3.117131 2.828648 3.284851 6 7 8 9 10 6 C 0.000000 7 C 1.473382 0.000000 8 H 1.084948 2.210730 0.000000 9 H 2.174612 1.090655 2.461703 0.000000 10 H 2.172822 1.097197 3.035918 1.788867 0.000000 11 C 2.584392 1.775629 3.349388 2.356346 2.288781 12 H 2.828593 2.296618 3.284683 2.554085 3.117126 13 H 3.458569 2.287674 4.218513 2.603256 2.470660 14 C 2.951894 2.699316 3.874698 3.601509 2.918872 15 H 3.899363 3.438469 4.883195 4.313230 3.366757 16 H 3.351813 3.441547 4.101310 4.279555 3.864164 11 12 13 14 15 11 C 0.000000 12 H 1.092951 0.000000 13 H 1.092353 1.792772 0.000000 14 C 1.511331 2.196591 2.198816 0.000000 15 H 2.198823 3.000376 2.409523 1.092341 0.000000 16 H 2.196602 2.402193 3.000360 1.092938 1.792794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417826 4.2380630 2.6055688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3621408360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399627967614E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056242096 0.017673961 -0.022380062 2 1 -0.002058179 0.000973676 -0.001342160 3 1 0.001832758 -0.001340247 -0.000266434 4 6 -0.000858359 0.003218640 -0.004721687 5 1 0.002278289 -0.001258111 0.003665863 6 6 -0.000848464 -0.003216260 -0.004720207 7 6 -0.056185459 -0.017763798 -0.022377524 8 1 0.002276842 0.001262719 0.003666300 9 1 -0.002053150 -0.000976260 -0.001341181 10 1 0.001828000 0.001343839 -0.000267102 11 6 0.056193395 0.016881936 0.025613326 12 1 -0.000575736 -0.001774663 0.000526809 13 1 -0.000620565 -0.001749744 -0.001098796 14 6 0.056237627 -0.016795671 0.025615487 15 1 -0.000624819 0.001747302 -0.001099153 16 1 -0.000580084 0.001772684 0.000526520 ------------------------------------------------------------------- Cartesian Forces: Max 0.056242096 RMS 0.018426411 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488820 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 = 2.35150 # 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 0.181010 -1.362050 0.460974 2 1 0 0.191255 -2.450690 0.371147 3 1 0 0.151213 -1.090428 1.525787 4 6 0 1.244712 -0.671067 -0.301962 5 1 0 1.895551 -1.258306 -0.940014 6 6 0 1.243333 0.673464 -0.301952 7 6 0 0.178245 1.362289 0.461038 8 1 0 1.892954 1.262048 -0.940004 9 1 0 0.186446 2.450969 0.371366 10 1 0 0.149045 1.090507 1.525838 11 6 0 -1.319760 0.759319 -0.179246 12 1 0 -1.393022 1.193310 -1.181650 13 1 0 -2.088176 1.196434 0.465340 14 6 0 -1.318309 -0.761754 -0.179287 15 1 0 -2.085811 -1.200384 0.465339 16 1 0 -1.390715 -1.195850 -1.181695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092387 0.000000 3 H 1.099315 1.784688 0.000000 4 C 1.480201 2.174835 2.170777 0.000000 5 H 2.216570 2.458769 3.025074 1.084228 0.000000 6 C 2.419485 3.364561 2.764900 1.344532 2.136411 7 C 2.724341 3.814061 2.673994 2.419517 3.432144 8 H 3.432111 4.289442 3.827262 2.136410 2.520356 9 H 3.814076 4.901661 3.724973 3.364581 4.289462 10 H 2.673948 3.724939 2.180936 2.764866 3.827223 11 C 2.676266 3.590300 2.914183 2.938976 3.871409 12 H 3.421353 4.266128 3.863979 3.347745 4.108957 13 H 3.419805 4.301882 3.371817 3.896724 4.885781 14 C 1.737311 2.331151 2.274819 2.567558 3.339786 15 H 2.272583 2.599455 2.478087 3.458513 4.222513 16 H 2.279540 2.547267 3.117549 2.827508 3.295733 6 7 8 9 10 6 C 0.000000 7 C 1.480219 0.000000 8 H 1.084227 2.216573 0.000000 9 H 2.174831 1.092397 2.458738 0.000000 10 H 2.170762 1.099326 3.025066 1.784674 0.000000 11 C 2.567465 1.737112 3.339614 2.330990 2.274728 12 H 2.827451 2.279442 3.295566 2.547211 3.117536 13 H 3.458495 2.272486 4.222404 2.599345 2.478111 14 C 2.938862 2.676052 3.871263 3.590139 2.914010 15 H 3.896568 3.419542 4.885605 4.301670 3.371561 16 H 3.347610 3.421153 4.108790 4.265996 3.863810 11 12 13 14 15 11 C 0.000000 12 H 1.094773 0.000000 13 H 1.094086 1.787687 0.000000 14 C 1.521074 2.198315 2.200622 0.000000 15 H 2.200627 2.987022 2.396819 1.094074 0.000000 16 H 2.198323 2.389162 2.987005 1.094762 1.787708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656741 4.2912396 2.6246245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6223755075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304245003648E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-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 -0.051401055 0.016285813 -0.021752688 2 1 -0.002092283 0.000898836 -0.001405112 3 1 0.001377304 -0.001243234 -0.000488185 4 6 -0.001749324 0.002289643 -0.003943732 5 1 0.002151928 -0.001206926 0.003688763 6 6 -0.001740332 -0.002288860 -0.003942397 7 6 -0.051341967 -0.016364578 -0.021747309 8 1 0.002150596 0.001211189 0.003689039 9 1 -0.002087629 -0.000901440 -0.001404236 10 1 0.001373276 0.001246028 -0.000488455 11 6 0.052094717 0.014058434 0.024128534 12 1 -0.000201606 -0.001727685 0.000631103 13 1 -0.000231210 -0.001673371 -0.000864607 14 6 0.052138133 -0.013981688 0.024133188 15 1 -0.000235007 0.001671569 -0.000864944 16 1 -0.000205541 0.001726270 0.000631039 ------------------------------------------------------------------- Cartesian Forces: Max 0.052138133 RMS 0.016998745 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431118 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 = 2.61279 # 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 0.164192 -1.356735 0.453624 2 1 0 0.182675 -2.447208 0.365246 3 1 0 0.156042 -1.095337 1.523640 4 6 0 1.243977 -0.670384 -0.303190 5 1 0 1.904229 -1.263206 -0.924967 6 6 0 1.242601 0.672782 -0.303179 7 6 0 0.161448 1.356949 0.453690 8 1 0 1.901627 1.266964 -0.924957 9 1 0 0.177884 2.447477 0.365469 10 1 0 0.153860 1.095426 1.523690 11 6 0 -1.302586 0.763684 -0.171226 12 1 0 -1.393238 1.186409 -1.179080 13 1 0 -2.088602 1.189846 0.462383 14 6 0 -1.301120 -0.766095 -0.171265 15 1 0 -2.086251 -1.193803 0.462381 16 1 0 -1.390946 -1.188955 -1.179125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094205 0.000000 3 H 1.101513 1.780489 0.000000 4 C 1.486532 2.174919 2.168293 0.000000 5 H 2.221933 2.455659 3.013306 1.083502 0.000000 6 C 2.419639 3.362227 2.764800 1.343167 2.138322 7 C 2.713685 3.805244 2.675543 2.419673 3.435577 8 H 3.435543 4.291211 3.824024 2.138321 2.530171 9 H 3.805258 4.894688 3.727381 3.362249 4.291230 10 H 2.675490 3.727343 2.190764 2.764766 3.823985 11 C 2.652933 3.578216 2.907942 2.925568 3.867825 12 H 3.399837 4.251073 3.861519 3.342121 4.115638 13 H 3.400034 4.289090 3.374427 3.892639 4.887218 14 C 1.698965 2.305566 2.259298 2.550311 3.330083 15 H 2.256351 2.593932 2.482710 3.456948 4.225339 16 H 2.261078 2.538615 3.115586 2.824712 3.305796 6 7 8 9 10 6 C 0.000000 7 C 1.486548 0.000000 8 H 1.083502 2.221933 0.000000 9 H 2.174915 1.094214 2.455626 0.000000 10 H 2.168279 1.101523 3.013302 1.780476 0.000000 11 C 2.550225 1.698787 3.329922 2.305426 2.259210 12 H 2.824652 2.260989 3.305632 2.538571 3.115567 13 H 3.456928 2.256263 4.225232 2.593836 2.482725 14 C 2.925454 2.652733 3.867682 3.578069 2.907766 15 H 3.892490 3.399789 4.887049 4.288895 3.374174 16 H 3.341992 3.399652 4.115479 4.250956 3.861351 11 12 13 14 15 11 C 0.000000 12 H 1.096669 0.000000 13 H 1.095854 1.782679 0.000000 14 C 1.529780 2.199193 2.201668 0.000000 15 H 2.201669 2.973226 2.383650 1.095843 0.000000 16 H 2.199197 2.375365 2.973208 1.096659 1.782699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910950 4.3466793 2.6440566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9044501198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217677698590E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 -0.044997552 0.014146907 -0.020292766 2 1 -0.002042474 0.000776270 -0.001441456 3 1 0.000971728 -0.001155373 -0.000630642 4 6 -0.002415220 0.001589568 -0.003165360 5 1 0.001986824 -0.001117389 0.003628891 6 6 -0.002406476 -0.001589922 -0.003164110 7 6 -0.044938504 -0.014212121 -0.020284782 8 1 0.001985730 0.001121220 0.003629019 9 1 -0.002038320 -0.000778750 -0.001440693 10 1 0.000968462 0.001157496 -0.000630541 11 6 0.046280714 0.011021458 0.021844214 12 1 0.000087169 -0.001637806 0.000669644 13 1 0.000077770 -0.001548056 -0.000620943 14 6 0.046321881 -0.010956981 0.021850982 15 1 0.000074532 0.001546715 -0.000621249 16 1 0.000083737 0.001636764 0.000669791 ------------------------------------------------------------------- Cartesian Forces: Max 0.046321881 RMS 0.015040052 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509180 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87408 # 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 0.147660 -1.351611 0.445895 2 1 0 0.173229 -2.443885 0.358324 3 1 0 0.159840 -1.100631 1.520670 4 6 0 1.242911 -0.669842 -0.304289 5 1 0 1.913407 -1.268355 -0.908134 6 6 0 1.241539 0.672239 -0.304278 7 6 0 0.144939 1.351802 0.445965 8 1 0 1.910799 1.272131 -0.908123 9 1 0 0.168456 2.444143 0.358550 10 1 0 0.157644 1.100729 1.520721 11 6 0 -1.285444 0.767470 -0.163047 12 1 0 -1.392348 1.178982 -1.176079 13 1 0 -2.087836 1.182958 0.460131 14 6 0 -1.283962 -0.769858 -0.163083 15 1 0 -2.085499 -1.186922 0.460127 16 1 0 -1.390071 -1.181532 -1.176124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096077 0.000000 3 H 1.103757 1.776389 0.000000 4 C 1.492367 2.174973 2.165433 0.000000 5 H 2.226698 2.452347 3.000369 1.082779 0.000000 6 C 2.419773 3.360143 2.764702 1.342082 2.140550 7 C 2.703414 3.796804 2.677619 2.419808 3.438936 8 H 3.438902 4.293229 3.820327 2.140548 2.540487 9 H 3.796816 4.888030 3.730418 3.360166 4.293248 10 H 2.677560 3.730376 2.201362 2.764669 3.820288 11 C 2.629659 3.565439 2.900612 2.911768 3.864244 12 H 3.377326 4.234453 3.857251 3.335080 4.121804 13 H 3.379599 4.275134 3.375140 3.887298 4.887844 14 C 1.660974 2.279833 2.242543 2.532791 3.320657 15 H 2.239269 2.586923 2.484702 3.453986 4.227294 16 H 2.241537 2.528235 3.111505 2.820375 3.315467 6 7 8 9 10 6 C 0.000000 7 C 1.492381 0.000000 8 H 1.082778 2.226694 0.000000 9 H 2.174969 1.096085 2.452312 0.000000 10 H 2.165423 1.103766 3.000370 1.776378 0.000000 11 C 2.532717 1.660823 3.320510 2.279719 2.242462 12 H 2.820317 2.241461 3.315307 2.528207 3.111484 13 H 3.453967 2.239195 4.227192 2.586843 2.484712 14 C 2.911655 2.629475 3.864105 3.565308 2.900435 15 H 3.887155 3.379375 4.887683 4.274957 3.374892 16 H 3.334959 3.377160 4.121653 4.234353 3.857086 11 12 13 14 15 11 C 0.000000 12 H 1.098638 0.000000 13 H 1.097640 1.777893 0.000000 14 C 1.537330 2.199065 2.201840 0.000000 15 H 2.201836 2.958907 2.369881 1.097631 0.000000 16 H 2.199064 2.360515 2.958888 1.098629 1.777911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178659 4.4042998 2.6637145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2068359198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142763941204E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-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 -0.036935462 0.011201754 -0.017928634 2 1 -0.001896224 0.000603286 -0.001448192 3 1 0.000635228 -0.001085350 -0.000687847 4 6 -0.002803587 0.001055604 -0.002372033 5 1 0.001783615 -0.000981847 0.003466759 6 6 -0.002794631 -0.001056529 -0.002370782 7 6 -0.036880167 -0.011251235 -0.017918805 8 1 0.001782891 0.000985163 0.003466763 9 1 -0.001892726 -0.000605501 -0.001447565 10 1 0.000632704 0.001086962 -0.000687436 11 6 0.038609578 0.007777092 0.018696765 12 1 0.000270600 -0.001498988 0.000640461 13 1 0.000288531 -0.001370213 -0.000377370 14 6 0.038646008 -0.007727441 0.018704775 15 1 0.000285921 0.001369137 -0.000377636 16 1 0.000267724 0.001498108 0.000640776 ------------------------------------------------------------------- Cartesian Forces: Max 0.038646008 RMS 0.012508464 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814059 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13536 # 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 0.131549 -1.346921 0.437700 2 1 0 0.162690 -2.440930 0.349770 3 1 0 0.162807 -1.106880 1.516903 4 6 0 1.241474 -0.669402 -0.305245 5 1 0 1.923558 -1.273828 -0.888613 6 6 0 1.240106 0.671799 -0.305233 7 6 0 0.128854 1.347091 0.437775 8 1 0 1.920947 1.277623 -0.888603 9 1 0 0.157935 2.441175 0.350000 10 1 0 0.160598 1.106987 1.516957 11 6 0 -1.268446 0.770525 -0.154673 12 1 0 -1.390517 1.170760 -1.172717 13 1 0 -2.085957 1.175638 0.458755 14 6 0 -1.266948 -0.772892 -0.154705 15 1 0 -2.083633 -1.179608 0.458750 16 1 0 -1.388254 -1.173315 -1.172760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.106018 1.772537 0.000000 4 C 1.497642 2.175116 2.162205 0.000000 5 H 2.230637 2.448750 2.985736 1.082076 0.000000 6 C 2.419933 3.358412 2.764860 1.341201 2.143106 7 C 2.694013 3.789194 2.680978 2.419968 3.442308 8 H 3.442274 4.295657 3.816198 2.143104 2.551453 9 H 3.789203 4.882108 3.735021 3.358436 4.295677 10 H 2.680914 3.734975 2.213868 2.764827 3.816160 11 C 2.606620 3.551908 2.892628 2.897544 3.860950 12 H 3.353930 4.216008 3.851560 3.326572 4.127931 13 H 3.358731 4.260029 3.374389 3.880678 4.887892 14 C 1.623652 2.254043 2.224864 2.515065 3.311931 15 H 2.221592 2.578522 2.484244 3.449686 4.228693 16 H 2.221153 2.516023 3.105558 2.814601 3.325498 6 7 8 9 10 6 C 0.000000 7 C 1.497652 0.000000 8 H 1.082076 2.230628 0.000000 9 H 2.175113 1.097985 2.448714 0.000000 10 H 2.162198 1.106025 2.985743 1.772528 0.000000 11 C 2.515004 1.623536 3.311801 2.253959 2.224796 12 H 2.814545 2.221095 3.325347 2.516014 3.105538 13 H 3.449670 2.221536 4.228599 2.578462 2.484252 14 C 2.897431 2.606458 3.860815 3.551795 2.892453 15 H 3.880543 3.358533 4.887740 4.259874 3.374150 16 H 3.326458 3.353787 4.127791 4.215927 3.851402 11 12 13 14 15 11 C 0.000000 12 H 1.100683 0.000000 13 H 1.099425 1.773517 0.000000 14 C 1.543418 2.197590 2.200881 0.000000 15 H 2.200872 2.943863 2.355247 1.099418 0.000000 16 H 2.197582 2.344077 2.943843 1.100677 1.773532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456956 4.4640094 2.6833091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5271724910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825452657446E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-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 -0.027156586 0.007406521 -0.014598974 2 1 -0.001633922 0.000378644 -0.001419760 3 1 0.000383490 -0.001040985 -0.000656194 4 6 -0.002826524 0.000633001 -0.001531366 5 1 0.001535036 -0.000783461 0.003165227 6 6 -0.002817149 -0.000633774 -0.001530000 7 6 -0.027110457 -0.007438723 -0.014588832 8 1 0.001534830 0.000786176 0.003165158 9 1 -0.001631286 -0.000380458 -0.001419314 10 1 0.000381617 0.001042266 -0.000655585 11 6 0.028945259 0.004386923 0.014629007 12 1 0.000328169 -0.001295366 0.000544823 13 1 0.000385261 -0.001128857 -0.000142938 14 6 0.028973081 -0.004354212 0.014636697 15 1 0.000383304 0.001127861 -0.000143159 16 1 0.000325876 0.001294445 0.000545212 ------------------------------------------------------------------- Cartesian Forces: Max 0.028973081 RMS 0.009376095 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627160 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39660 # 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 0.116217 -1.343267 0.428784 2 1 0 0.150597 -2.438845 0.338048 3 1 0 0.165300 -1.115525 1.512247 4 6 0 1.239590 -0.669042 -0.305950 5 1 0 1.935791 -1.279674 -0.864499 6 6 0 1.238228 0.671438 -0.305937 7 6 0 0.113550 1.343421 0.428865 8 1 0 1.933180 1.283490 -0.864489 9 1 0 0.145860 2.439078 0.338280 10 1 0 0.163078 1.115642 1.512306 11 6 0 -1.251926 0.772482 -0.146015 12 1 0 -1.388082 1.161245 -1.169018 13 1 0 -2.083015 1.167672 0.458713 14 6 0 -1.250412 -0.774833 -0.146043 15 1 0 -2.080705 -1.171651 0.458706 16 1 0 -1.385837 -1.163808 -1.169058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099867 0.000000 3 H 1.108227 1.769219 0.000000 4 C 1.502124 2.175509 2.158537 0.000000 5 H 2.233265 2.444731 2.968249 1.081455 0.000000 6 C 2.420281 3.357308 2.765900 1.340481 2.146026 7 C 2.686689 3.783537 2.687528 2.420315 3.445864 8 H 3.445832 4.298776 3.811764 2.146023 2.563166 9 H 3.783543 4.877925 3.743498 3.357333 4.298796 10 H 2.687461 3.743449 2.231168 2.765868 3.811726 11 C 2.584299 3.537515 2.884950 2.882919 3.858640 12 H 3.329935 4.195167 3.845239 3.316549 4.135088 13 H 3.338013 4.243884 3.373106 3.872716 4.887862 14 C 1.587835 2.228477 2.206862 2.497373 3.304986 15 H 2.203818 2.568861 2.481459 3.444078 4.230222 16 H 2.200333 2.501542 3.098023 2.807599 3.337572 6 7 8 9 10 6 C 0.000000 7 C 1.502131 0.000000 8 H 1.081456 2.233252 0.000000 9 H 2.175507 1.099870 2.444698 0.000000 10 H 2.158534 1.108232 2.968264 1.769213 0.000000 11 C 2.497329 1.587760 3.304881 2.228428 2.206813 12 H 2.807548 2.200300 3.337434 2.501557 3.098011 13 H 3.444066 2.203786 4.230142 2.568825 2.481471 14 C 2.882811 2.584165 3.858513 3.537424 2.884782 15 H 3.872593 3.337848 4.887724 4.243756 3.372883 16 H 3.316447 3.329822 4.134961 4.195110 3.845092 11 12 13 14 15 11 C 0.000000 12 H 1.102819 0.000000 13 H 1.101172 1.769881 0.000000 14 C 1.547316 2.194044 2.198245 0.000000 15 H 2.198231 2.927732 2.339325 1.101169 0.000000 16 H 2.194030 2.325054 2.927712 1.102815 1.769892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737297 4.5253733 2.7019917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8581833051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399978757227E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-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 -0.015873922 0.002826715 -0.010330153 2 1 -0.001221753 0.000110314 -0.001343753 3 1 0.000228595 -0.001028767 -0.000538339 4 6 -0.002308533 0.000274707 -0.000579325 5 1 0.001213515 -0.000486858 0.002650142 6 6 -0.002299011 -0.000274340 -0.000577687 7 6 -0.015844198 -0.002841529 -0.010322226 8 1 0.001213993 0.000488874 0.002650103 9 1 -0.001220257 -0.000111600 -0.001343570 10 1 0.000227177 0.001029897 -0.000537713 11 6 0.017350774 0.001130026 0.009671244 12 1 0.000232548 -0.000993247 0.000392620 13 1 0.000353297 -0.000801558 0.000069817 14 6 0.017364988 -0.001115311 0.009676278 15 1 0.000351955 0.000800542 0.000069634 16 1 0.000230833 0.000992135 0.000392928 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364988 RMS 0.005713421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005019158 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65754 # 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 0.103131 -1.342844 0.418357 2 1 0 0.136420 -2.439395 0.318061 3 1 0 0.168264 -1.131632 1.506270 4 6 0 1.237342 -0.668770 -0.305767 5 1 0 1.953155 -1.285247 -0.831594 6 6 0 1.235992 0.671168 -0.305752 7 6 0 0.100488 1.342988 0.418446 8 1 0 1.950555 1.289092 -0.831583 9 1 0 0.131695 2.439615 0.318293 10 1 0 0.166021 1.131766 1.506336 11 6 0 -1.237571 0.772471 -0.136962 12 1 0 -1.386705 1.149758 -1.164792 13 1 0 -2.079139 1.159092 0.461645 14 6 0 -1.236048 -0.774814 -0.136986 15 1 0 -2.076845 -1.163087 0.461636 16 1 0 -1.384480 -1.152341 -1.164828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101632 0.000000 3 H 1.110139 1.767229 0.000000 4 C 1.505047 2.176305 2.154216 0.000000 5 H 2.233447 2.440142 2.945342 1.081169 0.000000 6 C 2.421560 3.357649 2.770118 1.339939 2.149044 7 C 2.685834 3.783886 2.704016 2.421589 3.450014 8 H 3.449987 4.302834 3.808152 2.149041 2.574340 9 H 3.783890 4.879012 3.763832 3.357672 4.302853 10 H 2.703951 3.763784 2.263399 2.770086 3.808112 11 C 2.565232 3.522922 2.881352 2.868948 3.859721 12 H 3.307421 4.171424 3.841515 3.306144 4.146677 13 H 3.320219 4.228289 3.374829 3.863812 4.889443 14 C 1.557069 2.204896 2.190822 2.481409 3.303640 15 H 2.187802 2.558929 2.476441 3.437599 4.234178 16 H 2.180769 2.483668 3.089694 2.801031 3.356861 6 7 8 9 10 6 C 0.000000 7 C 1.505050 0.000000 8 H 1.081170 2.233434 0.000000 9 H 2.176306 1.101632 2.440117 0.000000 10 H 2.154217 1.110141 2.945366 1.767227 0.000000 11 C 2.481384 1.557038 3.303565 2.204884 2.190797 12 H 2.800989 2.180762 3.356746 2.483708 3.089693 13 H 3.437595 2.187797 4.234120 2.558920 2.476462 14 C 2.868856 2.565136 3.859613 3.522861 2.881207 15 H 3.863711 3.320099 4.889330 4.228197 3.374640 16 H 3.306066 3.307349 4.146577 4.171400 3.841395 11 12 13 14 15 11 C 0.000000 12 H 1.104998 0.000000 13 H 1.102744 1.767725 0.000000 14 C 1.547286 2.187021 2.192978 0.000000 15 H 2.192963 2.910466 2.322180 1.102743 0.000000 16 H 2.187005 2.302100 2.910445 1.104997 1.767731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972922 4.5842629 2.7156240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1566514182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165453663504E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004769803 -0.001786620 -0.005694471 2 1 -0.000623125 -0.000132603 -0.001187113 3 1 0.000158920 -0.001035634 -0.000374964 4 6 -0.000903551 -0.000044876 0.000585671 5 1 0.000730659 -0.000036722 0.001784917 6 6 -0.000895342 0.000047685 0.000587729 7 6 -0.004762472 0.001785451 -0.005691687 8 1 0.000731898 0.000037857 0.001785134 9 1 -0.000622999 0.000131955 -0.001187326 10 1 0.000157600 0.001036718 -0.000374589 11 6 0.005251892 -0.000925618 0.004419365 12 1 -0.000045279 -0.000540666 0.000228511 13 1 0.000194292 -0.000368477 0.000235443 14 6 0.005250261 0.000924528 0.004419584 15 1 0.000193454 0.000367615 0.000235256 16 1 -0.000046406 0.000539407 0.000228541 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694471 RMS 0.002186941 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014496927 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91546 # 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 0.097610 -1.350926 0.405987 2 1 0 0.125363 -2.446407 0.281264 3 1 0 0.172453 -1.165313 1.498655 4 6 0 1.237096 -0.668636 -0.302010 5 1 0 1.975938 -1.285504 -0.795037 6 6 0 1.235766 0.671045 -0.301988 7 6 0 0.094969 1.351073 0.406079 8 1 0 1.973375 1.289390 -0.795013 9 1 0 0.120625 2.446619 0.281482 10 1 0 0.170164 1.165480 1.498728 11 6 0 -1.232804 0.770721 -0.128999 12 1 0 -1.394190 1.140224 -1.159288 13 1 0 -2.075686 1.153495 0.471686 14 6 0 -1.231292 -0.773077 -0.129025 15 1 0 -2.073413 -1.157510 0.471670 16 1 0 -1.391991 -1.142847 -1.159327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110845 1.767897 0.000000 4 C 1.505060 2.176379 2.150010 0.000000 5 H 2.230438 2.435312 2.920278 1.081429 0.000000 6 C 2.425900 3.360310 2.783012 1.339681 2.149194 7 C 2.702000 3.799652 2.744435 2.425916 3.454310 8 H 3.454296 4.304614 3.811797 2.149192 2.574896 9 H 3.799655 4.893028 3.811856 3.360325 4.304628 10 H 2.744384 3.811817 2.330793 2.782981 3.811758 11 C 2.560780 3.516083 2.893481 2.863929 3.868810 12 H 3.298694 4.153090 3.851563 3.306141 4.168285 13 H 3.316573 4.223763 3.389051 3.859183 4.895811 14 C 1.544709 2.192916 2.184878 2.476645 3.315491 15 H 2.180611 2.555802 2.469549 3.434682 4.244781 16 H 2.170809 2.465143 3.084292 2.805702 3.390575 6 7 8 9 10 6 C 0.000000 7 C 1.505063 0.000000 8 H 1.081430 2.230433 0.000000 9 H 2.176383 1.102907 2.435303 0.000000 10 H 2.150012 1.110847 2.920303 1.767897 0.000000 11 C 2.476630 1.544700 3.315445 2.192920 2.184868 12 H 2.805666 2.170813 3.390493 2.465188 3.084298 13 H 3.434683 2.180616 4.244748 2.555803 2.469575 14 C 2.863875 2.560726 3.868747 3.516054 2.893382 15 H 3.859121 3.316499 4.895742 4.223709 3.388917 16 H 3.306106 3.298664 4.168236 4.153096 3.851487 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103534 1.767680 0.000000 14 C 1.543798 2.179152 2.187586 0.000000 15 H 2.187578 2.898439 2.311006 1.103535 0.000000 16 H 2.179142 2.283073 2.898419 1.106380 1.767682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962943 4.6135321 2.7083739 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165641020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587600681257E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437461 -0.003135575 -0.003416759 2 1 -0.000154609 -0.000055099 -0.000940030 3 1 0.000069378 -0.000932084 -0.000337076 4 6 0.000620324 -0.000144755 0.001530882 5 1 0.000259429 0.000240040 0.000835195 6 6 0.000625017 0.000148986 0.001532950 7 6 -0.000440525 0.003137269 -0.003416883 8 1 0.000260539 -0.000239741 0.000835784 9 1 -0.000154887 0.000054802 -0.000940478 10 1 0.000067918 0.000932905 -0.000337111 11 6 -0.000129249 -0.000308712 0.001844764 12 1 -0.000301992 -0.000150079 0.000178184 13 1 0.000076201 -0.000070433 0.000304681 14 6 -0.000133291 0.000303348 0.001843336 15 1 0.000075731 0.000070107 0.000304491 16 1 -0.000302522 0.000149022 0.000178069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416883 RMS 0.001135471 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029662889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16583 # 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 0.096396 -1.361721 0.393544 2 1 0 0.120999 -2.454377 0.240596 3 1 0 0.174632 -1.203669 1.490286 4 6 0 1.239904 -0.668513 -0.295406 5 1 0 1.993486 -1.281543 -0.770950 6 6 0 1.238588 0.670934 -0.295377 7 6 0 0.093743 1.361873 0.393635 8 1 0 1.990959 1.285463 -0.770905 9 1 0 0.116239 2.454589 0.240795 10 1 0 0.172279 1.203864 1.490363 11 6 0 -1.234612 0.770210 -0.122858 12 1 0 -1.409955 1.136265 -1.152546 13 1 0 -2.072658 1.151339 0.486282 14 6 0 -1.233110 -0.772584 -0.122888 15 1 0 -2.070400 -1.155363 0.486258 16 1 0 -1.407771 -1.138933 -1.152588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110830 1.768862 0.000000 4 C 1.504261 2.174525 2.147066 0.000000 5 H 2.227426 2.430015 2.903013 1.081589 0.000000 6 C 2.431235 3.362119 2.799059 1.339448 2.146674 7 C 2.723595 3.819414 2.791270 2.431240 3.457301 8 H 3.457296 4.301894 3.822016 2.146673 2.567007 9 H 3.819417 4.908969 3.866198 3.362127 4.301903 10 H 2.791236 3.866171 2.407534 2.799033 3.821986 11 C 2.565810 3.516780 2.912799 2.867564 3.879475 12 H 3.301427 4.144560 3.869207 3.318684 4.192234 13 H 3.320974 4.227729 3.406523 3.859529 4.902354 14 C 1.543169 2.189557 2.184010 2.481207 3.330157 15 H 2.178574 2.559301 2.459792 3.436006 4.255780 16 H 2.168565 2.451223 3.081066 2.822453 3.425571 6 7 8 9 10 6 C 0.000000 7 C 1.504262 0.000000 8 H 1.081589 2.227425 0.000000 9 H 2.174528 1.103583 2.430014 0.000000 10 H 2.147066 1.110831 2.903031 1.768862 0.000000 11 C 2.481197 1.543164 3.330129 2.189561 2.184006 12 H 2.822420 2.168567 3.425511 2.451254 3.081072 13 H 3.436005 2.178578 4.255760 2.559296 2.459814 14 C 2.867541 2.565783 3.879447 3.516768 2.912739 15 H 3.859497 3.320929 4.902319 4.227694 3.406434 16 H 3.318682 3.301421 4.192224 4.144578 3.869166 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103917 1.767812 0.000000 14 C 1.542795 2.176046 2.185729 0.000000 15 H 2.185725 2.893687 2.306703 1.103917 0.000000 16 H 2.176041 2.275199 2.893668 1.106797 1.767813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809404 4.6165052 2.6887104 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094586017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138246631877E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190914 -0.002406686 -0.002750125 2 1 -0.000065671 0.000061708 -0.000736567 3 1 0.000014406 -0.000741339 -0.000326695 4 6 0.000770566 -0.000062065 0.001577113 5 1 0.000217182 0.000129579 0.000456798 6 6 0.000772908 0.000064909 0.001578687 7 6 -0.000194226 0.002407627 -0.002750238 8 1 0.000217717 -0.000129291 0.000457265 9 1 -0.000065658 -0.000061977 -0.000736889 10 1 0.000013073 0.000741837 -0.000326844 11 6 -0.000515504 0.000000297 0.001322620 12 1 -0.000315581 -0.000065166 0.000180763 13 1 0.000087434 -0.000042636 0.000275827 14 6 -0.000517087 -0.000003739 0.001321868 15 1 0.000087164 0.000042587 0.000275721 16 1 -0.000315808 0.000064356 0.000180696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750238 RMS 0.000917470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025171810 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42646 # 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 0.095417 -1.371986 0.380500 2 1 0 0.117745 -2.460882 0.199006 3 1 0 0.175699 -1.242192 1.480821 4 6 0 1.243722 -0.668356 -0.287964 5 1 0 2.009712 -1.277639 -0.749424 6 6 0 1.242415 0.670788 -0.287928 7 6 0 0.092748 1.372140 0.380590 8 1 0 2.007211 1.281591 -0.749360 9 1 0 0.112967 2.461093 0.199189 10 1 0 0.173276 1.242409 1.480901 11 6 0 -1.237365 0.770008 -0.116826 12 1 0 -1.428602 1.133670 -1.144769 13 1 0 -2.068963 1.149295 0.502901 14 6 0 -1.235868 -0.772396 -0.116858 15 1 0 -2.066715 -1.153320 0.502872 16 1 0 -1.426426 -1.136382 -1.144813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 H 1.110855 1.769636 0.000000 4 C 1.503510 2.172122 2.144426 0.000000 5 H 2.224894 2.424690 2.887706 1.082087 0.000000 6 C 2.436252 3.362937 2.815288 1.339144 2.144316 7 C 2.744127 3.837402 2.837626 2.436253 3.460204 8 H 3.460203 4.298323 3.833748 2.144316 2.559231 9 H 3.837405 4.921978 3.919290 3.362941 4.298328 10 H 2.837605 3.919273 2.484602 2.815272 3.833730 11 C 2.571337 3.517772 2.932264 2.872972 3.890571 12 H 3.305660 4.137357 3.887445 3.335075 4.218141 13 H 3.325113 4.231716 3.422579 3.860466 4.908555 14 C 1.542463 2.187012 2.183073 2.487663 3.345026 15 H 2.176604 2.563966 2.448000 3.437965 4.266258 16 H 2.167509 2.438158 3.077654 2.843049 3.461695 6 7 8 9 10 6 C 0.000000 7 C 1.503511 0.000000 8 H 1.082087 2.224894 0.000000 9 H 2.172125 1.104144 2.424692 0.000000 10 H 2.144426 1.110855 2.887718 1.769637 0.000000 11 C 2.487655 1.542461 3.345009 2.187014 2.183071 12 H 2.843021 2.167509 3.461653 2.438179 3.077659 13 H 3.437965 2.176606 4.266246 2.563957 2.448018 14 C 2.872966 2.571325 3.890563 3.517769 2.932228 15 H 3.860450 3.325084 4.908538 4.231692 3.422516 16 H 3.335090 3.305666 4.218156 4.137379 3.887424 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104298 1.767801 0.000000 14 C 1.542405 2.174128 2.184272 0.000000 15 H 2.184270 2.890022 2.302615 1.104299 0.000000 16 H 2.174126 2.270053 2.890006 1.107018 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664617 4.6144454 2.6679451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857442225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715705260603E-03 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-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=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134705 -0.001725794 -0.002148403 2 1 -0.000045311 0.000124030 -0.000555202 3 1 0.000000466 -0.000566270 -0.000314873 4 6 0.000644780 -0.000059237 0.001279532 5 1 0.000156110 0.000088397 0.000344582 6 6 0.000645721 0.000060941 0.001280503 7 6 -0.000137568 0.001726220 -0.002148439 8 1 0.000156376 -0.000088193 0.000344856 9 1 -0.000045107 -0.000124265 -0.000555378 10 1 -0.000000627 0.000566540 -0.000315013 11 6 -0.000455008 0.000026383 0.001008931 12 1 -0.000255871 -0.000046640 0.000171370 13 1 0.000091203 -0.000038139 0.000213833 14 6 -0.000455526 -0.000028243 0.001008587 15 1 0.000091047 0.000038209 0.000213786 16 1 -0.000255980 0.000046063 0.000171330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148439 RMS 0.000705534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033013004 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68774 # 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 0.094442 -1.381582 0.367195 2 1 0 0.114644 -2.465951 0.157376 3 1 0 0.176507 -1.280258 1.470440 4 6 0 1.247790 -0.668190 -0.280340 5 1 0 2.025609 -1.274071 -0.727530 6 6 0 1.246488 0.670631 -0.280299 7 6 0 0.091757 1.381737 0.367285 8 1 0 2.023125 1.278052 -0.727455 9 1 0 0.109855 2.466159 0.157548 10 1 0 0.174011 1.280489 1.470523 11 6 0 -1.240310 0.769805 -0.110766 12 1 0 -1.448003 1.131417 -1.136419 13 1 0 -2.064810 1.147251 0.520126 14 6 0 -1.238815 -0.772203 -0.110799 15 1 0 -2.062569 -1.151274 0.520093 16 1 0 -1.445831 -1.134171 -1.136464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110923 1.770263 0.000000 4 C 1.502811 2.169691 2.141846 0.000000 5 H 2.222473 2.419798 2.872332 1.082624 0.000000 6 C 2.440908 3.363149 2.831239 1.338821 2.142174 7 C 2.763320 3.853477 2.882768 2.440908 3.462906 8 H 3.462907 4.294506 3.845217 2.142175 2.552124 9 H 3.853479 4.932112 3.970361 3.363151 4.294508 10 H 2.882756 3.970351 2.560748 2.831231 3.845208 11 C 2.576524 3.518226 2.951328 2.878754 3.901801 12 H 3.309858 4.129991 3.905243 3.352426 4.244944 13 H 3.328777 4.235190 3.437935 3.861332 4.914364 14 C 1.541881 2.184617 2.182103 2.494548 3.359865 15 H 2.174654 2.569085 2.435828 3.439846 4.276078 16 H 2.166713 2.425437 3.073967 2.864557 3.498242 6 7 8 9 10 6 C 0.000000 7 C 1.502811 0.000000 8 H 1.082624 2.222474 0.000000 9 H 2.169693 1.104667 2.419800 0.000000 10 H 2.141847 1.110923 2.872339 1.770263 0.000000 11 C 2.494542 1.541880 3.359855 2.184618 2.182103 12 H 2.864533 2.166713 3.498212 2.425450 3.073971 13 H 3.439846 2.174655 4.276070 2.569076 2.435842 14 C 2.878755 2.576518 3.901803 3.518226 2.951305 15 H 3.861324 3.328755 4.914356 4.235173 3.437888 16 H 3.352449 3.309869 4.244970 4.130013 3.905234 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104667 1.767722 0.000000 14 C 1.542009 2.172424 2.182805 0.000000 15 H 2.182804 2.886590 2.298526 1.104667 0.000000 16 H 2.172423 2.265590 2.886574 1.107188 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537098 4.6108837 2.6477732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651622540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115128438011E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090302 -0.001208876 -0.001582305 2 1 -0.000031604 0.000160669 -0.000394962 3 1 -0.000005035 -0.000417969 -0.000293832 4 6 0.000468441 -0.000067696 0.000958394 5 1 0.000090708 0.000069947 0.000268452 6 6 0.000468662 0.000068717 0.000958840 7 6 -0.000092503 0.001209029 -0.001582292 8 1 0.000090849 -0.000069840 0.000268578 9 1 -0.000031300 -0.000160836 -0.000395039 10 1 -0.000005857 0.000418090 -0.000293930 11 6 -0.000330491 0.000038516 0.000744057 12 1 -0.000185212 -0.000036587 0.000150478 13 1 0.000084787 -0.000031046 0.000149608 14 6 -0.000330560 -0.000039478 0.000743911 15 1 0.000084695 0.000031162 0.000149588 16 1 -0.000185276 0.000036198 0.000150453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582305 RMS 0.000516359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045031828 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94906 # 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 0.093474 -1.390756 0.353749 2 1 0 0.111641 -2.469822 0.115640 3 1 0 0.177219 -1.318293 1.459239 4 6 0 1.251824 -0.668021 -0.272621 5 1 0 2.041056 -1.270718 -0.705150 6 6 0 1.250524 0.670470 -0.272578 7 6 0 0.090771 1.390911 0.353839 8 1 0 2.038584 1.274727 -0.705068 9 1 0 0.106843 2.470027 0.115807 10 1 0 0.174649 1.318532 1.459324 11 6 0 -1.243214 0.769603 -0.104666 12 1 0 -1.467490 1.129287 -1.127672 13 1 0 -2.060270 1.145260 0.537491 14 6 0 -1.241720 -0.772009 -0.104700 15 1 0 -2.058034 -1.149277 0.537456 16 1 0 -1.465320 -1.132080 -1.127718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111023 1.770755 0.000000 4 C 1.502152 2.167314 2.139386 0.000000 5 H 2.220080 2.415407 2.856700 1.083149 0.000000 6 C 2.445343 3.362915 2.847166 1.338492 2.140156 7 C 2.781668 3.868130 2.927315 2.445342 3.465449 8 H 3.465450 4.290491 3.856509 2.140157 2.545446 9 H 3.868131 4.939851 4.020091 3.362916 4.290492 10 H 2.927307 4.020084 2.636827 2.847162 3.856506 11 C 2.581477 3.518243 2.970309 2.884473 3.912789 12 H 3.313885 4.122264 3.922732 3.369881 4.271820 13 H 3.332229 4.238392 3.453270 3.861895 4.919551 14 C 1.541352 2.182362 2.181220 2.501354 3.374296 15 H 2.172797 2.574734 2.423759 3.441365 4.285016 16 H 2.165987 2.412944 3.070010 2.886073 3.534468 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 1.083149 2.220080 0.000000 9 H 2.167315 1.105174 2.415409 0.000000 10 H 2.139387 1.111023 2.856705 1.770756 0.000000 11 C 2.501350 1.541352 3.374289 2.182362 2.181220 12 H 2.886052 2.165986 3.534444 2.412954 3.070013 13 H 3.441365 2.172798 4.285010 2.574725 2.423771 14 C 2.884477 2.581475 3.912794 3.518245 2.970292 15 H 3.861889 3.332211 4.919546 4.238378 3.453230 16 H 3.369906 3.313898 4.271849 4.122285 3.922727 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105018 1.767600 0.000000 14 C 1.541612 2.170799 2.181365 0.000000 15 H 2.181365 2.883270 2.294538 1.105018 0.000000 16 H 2.170799 2.261368 2.883256 1.107346 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416801 4.6071121 2.6283926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490640516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146053331588E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049110 -0.000808007 -0.001062086 2 1 -0.000019958 0.000186874 -0.000253077 3 1 -0.000009202 -0.000290415 -0.000272662 4 6 0.000290382 -0.000077045 0.000666055 5 1 0.000031642 0.000056949 0.000196990 6 6 0.000290312 0.000077617 0.000666196 7 6 -0.000050644 0.000808055 -0.001062055 8 1 0.000031737 -0.000056927 0.000197031 9 1 -0.000019593 -0.000186970 -0.000253106 10 1 -0.000009772 0.000290453 -0.000272713 11 6 -0.000199868 0.000050246 0.000507476 12 1 -0.000117989 -0.000028864 0.000126608 13 1 0.000074973 -0.000024287 0.000090673 14 6 -0.000199785 -0.000050713 0.000507411 15 1 0.000074912 0.000024412 0.000090668 16 1 -0.000118037 0.000028623 0.000126592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062086 RMS 0.000351416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066030339 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21039 # 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 0.092524 -1.399682 0.340227 2 1 0 0.108747 -2.472623 0.073700 3 1 0 0.177853 -1.356630 1.447243 4 6 0 1.255670 -0.667853 -0.264814 5 1 0 2.055847 -1.267494 -0.682514 6 6 0 1.254371 0.670309 -0.264770 7 6 0 0.089804 1.399836 0.340317 8 1 0 2.053381 1.271531 -0.682430 9 1 0 0.103944 2.472826 0.073865 10 1 0 0.175209 1.356873 1.447330 11 6 0 -1.245945 0.769414 -0.098537 12 1 0 -1.486762 1.127209 -1.118614 13 1 0 -2.055350 1.143313 0.554805 14 6 0 -1.244452 -0.771826 -0.098573 15 1 0 -2.053118 -1.147323 0.554768 16 1 0 -1.484596 -1.130040 -1.118661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111134 1.771112 0.000000 4 C 1.501518 2.164999 2.137111 0.000000 5 H 2.217681 2.411513 2.840892 1.083663 0.000000 6 C 2.449647 3.362297 2.863278 1.338163 2.138213 7 C 2.799520 3.881674 2.971725 2.449647 3.467876 8 H 3.467876 4.286260 3.867861 2.138213 2.539026 9 H 3.881675 4.945452 4.068952 3.362297 4.286261 10 H 2.971718 4.068946 2.713505 2.863276 3.867860 11 C 2.586308 3.517906 2.989432 2.889890 3.923246 12 H 3.317761 4.114129 3.940054 3.387058 4.298240 13 H 3.335600 4.241436 3.468913 3.861988 4.923910 14 C 1.540861 2.180261 2.180480 2.507800 3.388015 15 H 2.171057 2.580989 2.411960 3.442337 4.292889 16 H 2.165264 2.400624 3.065769 2.907186 3.569853 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 1.083663 2.217681 0.000000 9 H 2.165000 1.105669 2.411514 0.000000 10 H 2.137112 1.111134 2.840897 1.771112 0.000000 11 C 2.507796 1.540861 3.388010 2.180261 2.180481 12 H 2.907167 2.165263 3.569832 2.400633 3.065773 13 H 3.442338 2.171058 4.292885 2.580980 2.411971 14 C 2.889895 2.586307 3.923251 3.517908 2.989417 15 H 3.861983 3.335585 4.923906 4.241423 3.468877 16 H 3.387082 3.317774 4.298269 4.114149 3.940051 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105347 1.767450 0.000000 14 C 1.541241 2.169224 2.179958 0.000000 15 H 2.179958 2.880011 2.290638 1.105347 0.000000 16 H 2.169223 2.257250 2.879997 1.107504 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296558 4.6038764 2.6098621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376183415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165858475557E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000013278 -0.000482468 -0.000597162 2 1 -0.000010127 0.000206404 -0.000126871 3 1 -0.000012790 -0.000177205 -0.000252956 4 6 0.000135106 -0.000085522 0.000405720 5 1 -0.000016802 0.000045883 0.000130961 6 6 0.000134946 0.000085770 0.000405743 7 6 -0.000014209 0.000482496 -0.000597135 8 1 -0.000016722 -0.000045932 0.000130966 9 1 -0.000009725 -0.000206444 -0.000126886 10 1 -0.000013135 0.000177206 -0.000252973 11 6 -0.000086689 0.000060493 0.000298360 12 1 -0.000058685 -0.000022357 0.000102844 13 1 0.000063721 -0.000018388 0.000039112 14 6 -0.000086564 -0.000060676 0.000298333 15 1 0.000063678 0.000018503 0.000039112 16 1 -0.000058724 0.000022236 0.000102834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597162 RMS 0.000211571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109191579 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47173 # 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 0.091597 -1.408413 0.326651 2 1 0 0.105974 -2.474376 0.031548 3 1 0 0.178402 -1.395339 1.434424 4 6 0 1.259280 -0.667687 -0.256917 5 1 0 2.069920 -1.264370 -0.659725 6 6 0 1.257981 0.670150 -0.256873 7 6 0 0.088860 1.408567 0.326741 8 1 0 2.067461 1.268432 -0.659642 9 1 0 0.101168 2.474576 0.031712 10 1 0 0.175683 1.395584 1.434514 11 6 0 -1.248464 0.769244 -0.092385 12 1 0 -1.505730 1.125164 -1.109272 13 1 0 -2.050051 1.141404 0.572017 14 6 0 -1.246971 -0.771661 -0.092421 15 1 0 -2.047822 -1.145405 0.571980 16 1 0 -1.503566 -1.128032 -1.109319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111246 1.771335 0.000000 4 C 1.500903 2.162741 2.135043 0.000000 5 H 2.215276 2.408123 2.824970 1.084168 0.000000 6 C 2.453849 3.361301 2.879622 1.337838 2.136329 7 C 2.816981 3.894185 3.016102 2.453848 3.470202 8 H 3.470203 4.281796 3.879347 2.136329 2.532803 9 H 3.894186 4.948954 4.117014 3.361301 4.281797 10 H 3.016095 4.117009 2.790925 2.879620 3.879346 11 C 2.591051 3.517233 3.008739 2.894931 3.933082 12 H 3.321497 4.105575 3.957224 3.403837 4.324030 13 H 3.338926 4.244339 3.484941 3.861556 4.927382 14 C 1.540401 2.178317 2.179889 2.513795 3.400935 15 H 2.169441 2.587869 2.400490 3.442704 4.299657 16 H 2.164525 2.388480 3.061225 2.927768 3.604237 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 1.084168 2.215276 0.000000 9 H 2.162742 1.106150 2.408123 0.000000 10 H 2.135044 1.111246 2.824974 1.771335 0.000000 11 C 2.513791 1.540401 3.400930 2.178317 2.179889 12 H 2.927750 2.164524 3.604217 2.388488 3.061229 13 H 3.442705 2.169441 4.299654 2.587860 2.400500 14 C 2.894935 2.591049 3.933087 3.517235 3.008725 15 H 3.861550 3.338910 4.927378 4.244327 3.484905 16 H 3.403861 3.321509 4.324059 4.105595 3.957222 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540906 2.167692 2.178585 0.000000 15 H 2.178585 2.876796 2.286810 1.105656 0.000000 16 H 2.167692 2.253198 2.876782 1.107666 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174280 4.6014119 2.5921882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308911023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175964706608E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016667 -0.000211399 -0.000190202 2 1 -0.000002012 0.000219739 -0.000015093 3 1 -0.000015807 -0.000075260 -0.000233877 4 6 0.000011270 -0.000093005 0.000175615 5 1 -0.000055168 0.000036384 0.000072232 6 6 0.000011089 0.000093017 0.000175621 7 6 0.000016256 0.000211443 -0.000190185 8 1 -0.000055097 -0.000036495 0.000072232 9 1 -0.000001587 -0.000219748 -0.000015109 10 1 -0.000015952 0.000075247 -0.000233877 11 6 0.000001419 0.000068615 0.000115767 12 1 -0.000008341 -0.000016742 0.000080582 13 1 0.000052056 -0.000013367 -0.000005027 14 6 0.000001551 -0.000068617 0.000115766 15 1 0.000052028 0.000013467 -0.000005025 16 1 -0.000008373 0.000016720 0.000080580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233877 RMS 0.000105544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228067728 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73309 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371754 -1.414820 0.518485 2 1 0 0.247059 -2.483679 0.408527 3 1 0 0.025221 -1.036448 1.475522 4 6 0 1.232693 -0.710217 -0.278589 5 1 0 1.815797 -1.218423 -1.046576 6 6 0 1.231226 0.712577 -0.278589 7 6 0 0.368874 1.415388 0.518567 8 1 0 1.813206 1.221990 -1.046624 9 1 0 0.242008 2.484004 0.408692 10 1 0 0.023365 1.036277 1.475697 11 6 0 -1.499930 0.682208 -0.256222 12 1 0 -1.310611 1.244637 -1.162981 13 1 0 -2.001734 1.247771 0.519355 14 6 0 -1.498602 -0.684937 -0.256240 15 1 0 -1.999150 -1.251510 0.519400 16 1 0 -1.308148 -1.246970 -1.163002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081712 0.000000 3 H 1.085896 1.811676 0.000000 4 C 1.368579 2.142141 2.154372 0.000000 5 H 2.138515 2.485787 3.098427 1.089994 0.000000 6 C 2.428958 3.414201 2.755075 1.422795 2.158770 7 C 2.830209 3.902521 2.654309 2.428958 3.388247 8 H 3.388233 4.278115 3.828662 2.158773 2.440415 9 H 3.902527 4.967686 3.684929 3.414215 4.278151 10 H 2.654338 3.684968 2.072726 2.755039 3.828622 11 C 2.915630 3.676507 2.877290 3.067015 3.902704 12 H 3.567967 4.335472 3.734902 3.327462 3.981789 13 H 3.566908 4.358104 3.200071 3.864189 4.807057 14 C 2.152012 2.593206 2.333365 2.731504 3.448837 15 H 2.376522 2.564369 2.249111 3.372624 4.123978 16 H 2.382780 2.533342 2.963781 2.743386 3.126244 6 7 8 9 10 6 C 0.000000 7 C 1.368595 0.000000 8 H 1.089991 2.138533 0.000000 9 H 2.142163 1.081715 2.485817 0.000000 10 H 2.154352 1.085909 3.098407 1.811689 0.000000 11 C 2.731416 2.151808 3.448619 2.592861 2.333524 12 H 2.743387 2.382736 3.126065 2.533143 2.964039 13 H 3.372711 2.376527 4.123921 2.564156 2.249521 14 C 3.066840 2.915331 3.902455 3.676145 2.877250 15 H 3.863903 3.566494 4.806734 4.357649 3.199850 16 H 3.327225 3.567664 3.981477 4.335132 3.734819 11 12 13 14 15 11 C 0.000000 12 H 1.083688 0.000000 13 H 1.083138 1.818768 0.000000 14 C 1.367146 2.140275 2.142440 0.000000 15 H 2.142445 3.087918 2.499281 1.083129 0.000000 16 H 2.140270 2.491607 3.087898 1.083684 1.818785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833741 3.8275145 2.4374276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257278156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000874 0.000000 -0.002919 Rot= 0.999999 -0.000002 0.001453 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878373840 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010080594 -0.003803130 0.003827537 2 1 0.000420612 -0.000211802 0.000280845 3 1 -0.000498777 0.000064411 -0.000619570 4 6 -0.000136419 -0.002556794 0.000615033 5 1 -0.000234729 0.000163597 -0.000294563 6 6 -0.000145010 0.002561290 0.000621158 7 6 0.010081690 0.003823227 0.003829249 8 1 -0.000234200 -0.000164073 -0.000293909 9 1 0.000422186 0.000212276 0.000280572 10 1 -0.000506494 -0.000064827 -0.000627116 11 6 -0.010443515 -0.002410521 -0.004159526 12 1 0.000363345 0.000021941 0.000289822 13 1 0.000462006 0.000021142 0.000062836 14 6 -0.010449044 0.002387243 -0.004163664 15 1 0.000454573 -0.000020971 0.000060500 16 1 0.000363183 -0.000023010 0.000290796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449044 RMS 0.003363540 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 = 0.000023870 at pt 19 Maximum DWI gradient std dev = 0.034473027 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388908 -1.420879 0.524215 2 1 0 0.256431 -2.488429 0.414241 3 1 0 0.014990 -1.034457 1.467265 4 6 0 1.232134 -0.714858 -0.277215 5 1 0 1.811988 -1.215835 -1.052612 6 6 0 1.230659 0.717220 -0.277207 7 6 0 0.386028 1.421488 0.524297 8 1 0 1.809422 1.219400 -1.052638 9 1 0 0.251411 2.488781 0.414407 10 1 0 0.013019 1.034262 1.467384 11 6 0 -1.517236 0.677158 -0.263095 12 1 0 -1.303925 1.246707 -1.159805 13 1 0 -1.995080 1.249856 0.522018 14 6 0 -1.515923 -0.679932 -0.263115 15 1 0 -1.992580 -1.253583 0.522015 16 1 0 -1.301463 -1.249047 -1.159822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081345 0.000000 3 H 1.085578 1.811404 0.000000 4 C 1.360804 2.139080 2.150998 0.000000 5 H 2.133913 2.488155 3.100303 1.090160 0.000000 6 C 2.433576 3.421024 2.754888 1.432079 2.162382 7 C 2.842369 3.913612 2.656789 2.433576 3.387547 8 H 3.387536 4.279195 3.827502 2.162382 2.435236 9 H 3.913619 4.977213 3.684782 3.421033 4.279220 10 H 2.656799 3.684795 2.068720 2.754866 3.827480 11 C 2.941939 3.691290 2.876020 3.081711 3.910306 12 H 3.580171 4.343221 3.720853 3.325402 3.972973 13 H 3.579977 4.365283 3.186214 3.861837 4.801339 14 C 2.190268 2.621204 2.337434 2.748315 3.462006 15 H 2.387358 2.567977 2.229764 3.365676 4.117719 16 H 2.392251 2.537868 2.946300 2.735592 3.115473 6 7 8 9 10 6 C 0.000000 7 C 1.360810 0.000000 8 H 1.090158 2.133920 0.000000 9 H 2.139086 1.081348 2.488162 0.000000 10 H 2.150991 1.085585 3.100299 1.811413 0.000000 11 C 2.748224 2.190075 3.461800 2.620897 2.337469 12 H 2.735590 2.392214 3.115310 2.537708 2.946455 13 H 3.365688 2.387287 4.117609 2.567731 2.229947 14 C 3.081549 2.941666 3.910080 3.690968 2.875891 15 H 3.861617 3.579635 4.801083 4.364901 3.185966 16 H 3.325185 3.579894 3.972698 4.342923 3.720696 11 12 13 14 15 11 C 0.000000 12 H 1.083502 0.000000 13 H 1.082922 1.818306 0.000000 14 C 1.357090 2.135634 2.137781 0.000000 15 H 2.137782 3.090989 2.503440 1.082916 0.000000 16 H 2.135637 2.495756 3.090988 1.083498 1.818307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606231 3.7813633 2.4150390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315494957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000350 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109544497428 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-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=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015324124 -0.005870272 0.005788599 2 1 0.000833859 -0.000401953 0.000506063 3 1 -0.000632736 0.000050466 -0.000721867 4 6 -0.000034660 -0.003473297 0.000852913 5 1 -0.000277690 0.000218729 -0.000430736 6 6 -0.000038710 0.003473474 0.000856484 7 6 0.015317948 0.005903413 0.005791440 8 1 -0.000276349 -0.000219102 -0.000429955 9 1 0.000833885 0.000403920 0.000506104 10 1 -0.000634151 -0.000051193 -0.000723834 11 6 -0.016018862 -0.003398516 -0.006363313 12 1 0.000378490 0.000085152 0.000285415 13 1 0.000436366 0.000088048 0.000080259 14 6 -0.016024595 0.003363524 -0.006362964 15 1 0.000434639 -0.000087758 0.000079971 16 1 0.000378441 -0.000084636 0.000285421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024595 RMS 0.005111721 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 = 0.000017219 at pt 45 Maximum DWI gradient std dev = 0.020776989 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # 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 0.405874 -1.427346 0.530448 2 1 0 0.268722 -2.494045 0.421328 3 1 0 0.007149 -1.033824 1.460002 4 6 0 1.232118 -0.718641 -0.276250 5 1 0 1.808966 -1.213263 -1.058212 6 6 0 1.230638 0.721003 -0.276238 7 6 0 0.402987 1.427991 0.530532 8 1 0 1.806415 1.216824 -1.058229 9 1 0 0.263698 2.494424 0.421493 10 1 0 0.005163 1.033614 1.460114 11 6 0 -1.534955 0.673309 -0.270116 12 1 0 -1.299924 1.248496 -1.157550 13 1 0 -1.991237 1.251665 0.523384 14 6 0 -1.533647 -0.676121 -0.270135 15 1 0 -1.988746 -1.255387 0.523375 16 1 0 -1.297461 -1.250831 -1.157568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.085316 1.810942 0.000000 4 C 1.354881 2.137009 2.148129 0.000000 5 H 2.130338 2.490340 3.101636 1.090353 0.000000 6 C 2.438521 3.427596 2.755154 1.439644 2.165025 7 C 2.855339 3.925853 2.661040 2.438521 3.387788 8 H 3.387779 4.280670 3.826782 2.165025 2.430089 9 H 3.925859 4.988472 3.686848 3.427604 4.280692 10 H 2.661047 3.686858 2.067439 2.755136 3.826765 11 C 2.969928 3.709916 2.878488 3.097459 3.919446 12 H 3.594331 4.354322 3.710660 3.325290 3.966778 13 H 3.594898 4.375863 3.177146 3.861545 4.797797 14 C 2.228680 2.651698 2.344222 2.766099 3.476011 15 H 2.400797 2.576985 2.215842 3.361765 4.114099 16 H 2.404559 2.547827 2.932707 2.731065 3.108243 6 7 8 9 10 6 C 0.000000 7 C 1.354886 0.000000 8 H 1.090352 2.130343 0.000000 9 H 2.137013 1.081004 2.490345 0.000000 10 H 2.148123 1.085320 3.101632 1.810949 0.000000 11 C 2.766011 2.228497 3.475814 2.651402 2.344244 12 H 2.731063 2.404526 3.108088 2.547671 2.932847 13 H 3.361767 2.400718 4.113985 2.576735 2.215992 14 C 3.097300 2.969665 3.919228 3.709603 2.878349 15 H 3.861339 3.594573 4.797556 4.375496 3.176898 16 H 3.325080 3.594063 3.966514 4.354031 3.710496 11 12 13 14 15 11 C 0.000000 12 H 1.083337 0.000000 13 H 1.082742 1.817543 0.000000 14 C 1.349431 2.132202 2.134343 0.000000 15 H 2.134344 3.093447 2.507053 1.082738 0.000000 16 H 2.132203 2.499328 3.093446 1.083334 1.817544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352563 3.7317279 2.3908521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979581905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581089219 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017290282 -0.006984568 0.006925412 2 1 0.001226938 -0.000537850 0.000697976 3 1 -0.000504557 -0.000056552 -0.000664033 4 6 0.000421693 -0.003232088 0.000643681 5 1 -0.000230356 0.000234261 -0.000448455 6 6 0.000418203 0.003233147 0.000647133 7 6 0.017283131 0.007021321 0.006927998 8 1 -0.000229146 -0.000234628 -0.000447804 9 1 0.001226309 0.000540408 0.000697871 10 1 -0.000505667 0.000055736 -0.000664518 11 6 -0.018580209 -0.002864818 -0.007356096 12 1 0.000178192 0.000094551 0.000199647 13 1 0.000205696 0.000099157 -0.000001689 14 6 -0.018583642 0.002825297 -0.007354644 15 1 0.000204925 -0.000098945 -0.000002090 16 1 0.000178207 -0.000094429 0.000199609 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583642 RMS 0.005837383 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 = 0.000010755 at pt 45 Maximum DWI gradient std dev = 0.011160472 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # 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 0.422576 -1.434071 0.537046 2 1 0 0.284232 -2.500482 0.429817 3 1 0 0.002015 -1.034710 1.454083 4 6 0 1.232585 -0.721635 -0.275635 5 1 0 1.806854 -1.210775 -1.063221 6 6 0 1.231103 0.723999 -0.275620 7 6 0 0.419682 1.434751 0.537132 8 1 0 1.804315 1.214333 -1.063232 9 1 0 0.279199 2.500893 0.429982 10 1 0 0.000019 1.034492 1.454192 11 6 0 -1.552948 0.670554 -0.277221 12 1 0 -1.298968 1.249995 -1.156402 13 1 0 -1.990566 1.253195 0.523353 14 6 0 -1.551644 -0.673404 -0.277239 15 1 0 -1.988081 -1.256917 0.523340 16 1 0 -1.296504 -1.252331 -1.156420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080680 0.000000 3 H 1.085043 1.810319 0.000000 4 C 1.350603 2.135727 2.145750 0.000000 5 H 2.127661 2.492164 3.102460 1.090566 0.000000 6 C 2.443646 3.433873 2.756008 1.445635 2.166831 7 C 2.868824 3.939026 2.667111 2.443646 3.388833 8 H 3.388825 4.282487 3.826663 2.166831 2.425109 9 H 3.939030 5.001377 3.691354 3.433879 4.282506 10 H 2.667117 3.691363 2.069203 2.755994 3.826649 11 C 2.999196 3.732373 2.885004 3.114063 3.930072 12 H 3.610497 4.369061 3.705006 3.327438 3.963610 13 H 3.611765 4.390165 3.173507 3.863553 4.796745 14 C 2.266984 2.684881 2.354118 2.784647 3.490851 15 H 2.417197 2.592028 2.208199 3.361187 4.113494 16 H 2.419936 2.563739 2.923737 2.730149 3.105035 6 7 8 9 10 6 C 0.000000 7 C 1.350607 0.000000 8 H 1.090565 2.127665 0.000000 9 H 2.135731 1.080682 2.492168 0.000000 10 H 2.145745 1.085046 3.102458 1.810326 0.000000 11 C 2.784564 2.266812 3.490662 2.684593 2.354135 12 H 2.730148 2.419908 3.104886 2.563586 2.923870 13 H 3.361184 2.417116 4.113379 2.591776 2.208331 14 C 3.113907 2.998941 3.929859 3.732065 2.884861 15 H 3.863355 3.611453 4.796515 4.389808 3.173261 16 H 3.327234 3.610239 3.963356 4.368775 3.704838 11 12 13 14 15 11 C 0.000000 12 H 1.083151 0.000000 13 H 1.082543 1.816561 0.000000 14 C 1.343959 2.129844 2.131991 0.000000 15 H 2.131991 3.095322 2.510114 1.082540 0.000000 16 H 2.129845 2.502327 3.095322 1.083149 1.816561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079032 3.6792191 2.3651954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2276715823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103398521009 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-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 0.017521932 -0.007268794 0.007295178 2 1 0.001539251 -0.000614216 0.000828303 3 1 -0.000293560 -0.000181194 -0.000528522 4 6 0.000808757 -0.002653973 0.000421577 5 1 -0.000155620 0.000227576 -0.000408076 6 6 0.000806477 0.002655634 0.000424628 7 6 0.017514099 0.007305592 0.007298109 8 1 -0.000154532 -0.000227835 -0.000407547 9 1 0.001538296 0.000617334 0.000828177 10 1 -0.000294408 0.000180801 -0.000528733 11 6 -0.019258782 -0.002108887 -0.007595154 12 1 -0.000078286 0.000087162 0.000088068 13 1 -0.000077386 0.000093285 -0.000105148 14 6 -0.019260216 0.002068632 -0.007593561 15 1 -0.000077769 -0.000093600 -0.000105345 16 1 -0.000078253 -0.000087517 0.000088047 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260216 RMS 0.005979798 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007659079 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04471 # 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 0.439003 -1.440833 0.543807 2 1 0 0.302745 -2.507513 0.439464 3 1 0 -0.000601 -1.037028 1.449565 4 6 0 1.233403 -0.723995 -0.275239 5 1 0 1.805569 -1.208384 -1.067601 6 6 0 1.231919 0.726360 -0.275221 7 6 0 0.436102 1.441548 0.543897 8 1 0 1.803042 1.211939 -1.067606 9 1 0 0.297701 2.507960 0.439626 10 1 0 -0.002606 1.036806 1.449674 11 6 0 -1.571058 0.668589 -0.284341 12 1 0 -1.300885 1.251242 -1.156315 13 1 0 -1.992895 1.254487 0.522033 14 6 0 -1.569755 -0.671476 -0.284357 15 1 0 -1.990412 -1.258215 0.522018 16 1 0 -1.298420 -1.253583 -1.156333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080398 0.000000 3 H 1.084762 1.809600 0.000000 4 C 1.347504 2.134915 2.143760 0.000000 5 H 2.125600 2.493484 3.102860 1.090800 0.000000 6 C 2.448724 3.439777 2.757450 1.450355 2.167988 7 C 2.882383 3.952692 2.674749 2.448724 3.390355 8 H 3.390348 4.284445 3.827157 2.167988 2.420324 9 H 3.952694 5.015476 3.698094 3.439783 4.284462 10 H 2.674754 3.698103 2.073835 2.757438 3.827147 11 C 3.029164 3.758012 2.895150 3.131194 3.941844 12 H 3.628346 4.387069 3.703718 3.331737 3.963293 13 H 3.630338 4.407882 3.174995 3.867691 4.798021 14 C 2.304967 2.720516 2.366930 2.803665 3.506359 15 H 2.436367 2.612687 2.206494 3.363628 4.115684 16 H 2.438068 2.585080 2.919235 2.732567 3.105587 6 7 8 9 10 6 C 0.000000 7 C 1.347506 0.000000 8 H 1.090799 2.125603 0.000000 9 H 2.134917 1.080399 2.493486 0.000000 10 H 2.143756 1.084764 3.102859 1.809606 0.000000 11 C 2.803587 2.304807 3.506178 2.720235 2.366947 12 H 2.732567 2.438044 3.105443 2.584927 2.919365 13 H 3.363623 2.436287 4.115568 2.612435 2.206616 14 C 3.131039 3.028917 3.941635 3.757707 2.895005 15 H 3.867499 3.630037 4.797798 4.407531 3.174751 16 H 3.331538 3.628096 3.963047 4.386787 3.703551 11 12 13 14 15 11 C 0.000000 12 H 1.082966 0.000000 13 H 1.082341 1.815417 0.000000 14 C 1.340066 2.128249 2.130410 0.000000 15 H 2.130410 3.096712 2.512703 1.082339 0.000000 16 H 2.128249 2.504826 3.096711 1.082964 1.815416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797508 3.6249238 2.3386630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307099300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218297550 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016870206 -0.007025264 0.007165562 2 1 0.001751500 -0.000637303 0.000895906 3 1 -0.000087486 -0.000289152 -0.000377996 4 6 0.001064437 -0.002056928 0.000275075 5 1 -0.000082890 0.000211418 -0.000345785 6 6 0.001063224 0.002059008 0.000277749 7 6 0.016862382 0.007060393 0.007168475 8 1 -0.000081930 -0.000211556 -0.000345354 9 1 0.001750431 0.000640820 0.000895795 10 1 -0.000088275 0.000289147 -0.000378054 11 6 -0.018869795 -0.001467134 -0.007405190 12 1 -0.000309885 0.000073949 -0.000014614 13 1 -0.000330952 0.000081458 -0.000196593 14 6 -0.018869998 0.001428116 -0.007403680 15 1 -0.000331132 -0.000082233 -0.000196684 16 1 -0.000309836 -0.000074739 -0.000014615 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869998 RMS 0.005805229 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= -0.0001500219 Current lowest Hessian eigenvalue = 0.0000209934 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492621 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # 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 0.455167 -1.447479 0.550596 2 1 0 0.323897 -2.514904 0.449980 3 1 0 -0.001027 -1.040610 1.446377 4 6 0 1.234478 -0.725853 -0.274962 5 1 0 1.805002 -1.206084 -1.071376 6 6 0 1.232993 0.728220 -0.274942 7 6 0 0.452258 1.448227 0.550687 8 1 0 1.802485 1.209638 -1.071377 9 1 0 0.318840 2.515394 0.450142 10 1 0 -0.003040 1.040389 1.446486 11 6 0 -1.589191 0.667172 -0.291431 12 1 0 -1.305334 1.252276 -1.157177 13 1 0 -1.997899 1.255582 0.519599 14 6 0 -1.587889 -0.670097 -0.291446 15 1 0 -1.995417 -1.259321 0.519584 16 1 0 -1.302868 -1.254628 -1.157195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.084472 1.808847 0.000000 4 C 1.345219 2.134339 2.142091 0.000000 5 H 2.123939 2.494235 3.102934 1.091052 0.000000 6 C 2.453608 3.445261 2.759439 1.454075 2.168648 7 C 2.895708 3.966489 2.683661 2.453608 3.392104 8 H 3.392098 4.286369 3.828231 2.168648 2.415723 9 H 3.966490 5.030301 3.706746 3.445265 4.286384 10 H 2.683666 3.706754 2.081000 2.759429 3.828222 11 C 3.059438 3.786187 2.908395 3.148635 3.954485 12 H 3.647537 4.407834 3.706351 3.337955 3.965486 13 H 3.650347 4.428561 3.181024 3.873716 4.801360 14 C 2.342527 2.758252 2.382317 2.822965 3.522397 15 H 2.457992 2.638286 2.210061 3.368696 4.120336 16 H 2.458541 2.611067 2.918763 2.737894 3.109433 6 7 8 9 10 6 C 0.000000 7 C 1.345221 0.000000 8 H 1.091051 2.123942 0.000000 9 H 2.134341 1.080164 2.494237 0.000000 10 H 2.142088 1.084473 3.102933 1.808852 0.000000 11 C 2.822893 2.342376 3.522222 2.757977 2.382335 12 H 2.737896 2.458522 3.109295 2.610916 2.918891 13 H 3.368689 2.457915 4.120222 2.638035 2.210178 14 C 3.148481 3.059197 3.954280 3.785884 2.908249 15 H 3.873528 3.650055 4.801143 4.428215 3.180783 16 H 3.337761 3.647295 3.965247 4.407554 3.706185 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.082145 1.814177 0.000000 14 C 1.337270 2.127169 2.129353 0.000000 15 H 2.129353 3.097719 2.514905 1.082143 0.000000 16 H 2.127169 2.506906 3.097719 1.082790 1.814175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516667 3.5696674 2.3116928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156504737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971579206439E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015793460 -0.006489131 0.006749413 2 1 0.001864518 -0.000619231 0.000909592 3 1 0.000078130 -0.000366830 -0.000242670 4 6 0.001210106 -0.001549079 0.000204554 5 1 -0.000023605 0.000192145 -0.000281431 6 6 0.001209689 0.001551405 0.000206877 7 6 0.015786042 0.006521780 0.006752113 8 1 -0.000022764 -0.000192178 -0.000281076 9 1 0.001863468 0.000622971 0.000909511 10 1 0.000077342 0.000367129 -0.000242646 11 6 -0.017909405 -0.001003618 -0.006984924 12 1 -0.000484562 0.000060095 -0.000095082 13 1 -0.000524418 0.000068712 -0.000262765 14 6 -0.017909010 0.000966876 -0.006983603 15 1 -0.000524490 -0.000069838 -0.000262795 16 1 -0.000484501 -0.000061208 -0.000095068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909405 RMS 0.005466605 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118990 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56722 # 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 0.471093 -1.453913 0.557327 2 1 0 0.347246 -2.522440 0.461082 3 1 0 0.000372 -1.045249 1.444373 4 6 0 1.235755 -0.727321 -0.274734 5 1 0 1.805030 -1.203863 -1.074610 6 6 0 1.234270 0.729691 -0.274711 7 6 0 0.468177 1.454694 0.557421 8 1 0 1.802523 1.207418 -1.074607 9 1 0 0.342176 2.522976 0.461243 10 1 0 -0.001651 1.045033 1.444483 11 6 0 -1.607306 0.666131 -0.298465 12 1 0 -1.311908 1.253135 -1.158849 13 1 0 -2.005200 1.256517 0.516251 14 6 0 -1.606003 -0.669092 -0.298478 15 1 0 -2.002718 -1.260271 0.516235 16 1 0 -1.309441 -1.255502 -1.158867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.084175 1.808114 0.000000 4 C 1.343491 2.133852 2.140696 0.000000 5 H 2.122530 2.494420 3.102778 1.091315 0.000000 6 C 2.458221 3.450298 2.761914 1.457013 2.168925 7 C 2.908608 3.980138 2.693555 2.458221 3.393911 8 H 3.393905 4.288124 3.829820 2.168925 2.411282 9 H 3.980138 5.045419 3.716936 3.450301 4.288137 10 H 2.693560 3.716944 2.090284 2.761905 3.829813 11 C 3.089774 3.816303 2.924198 3.166270 3.967785 12 H 3.667759 4.430794 3.712333 3.345811 3.969791 13 H 3.671531 4.451692 3.190902 3.881374 4.806471 14 C 2.379637 2.797679 2.399889 2.842454 3.538857 15 H 2.481719 2.668041 2.218117 3.376000 4.127096 16 H 2.480925 2.640829 2.921759 2.745667 3.116038 6 7 8 9 10 6 C 0.000000 7 C 1.343493 0.000000 8 H 1.091315 2.122532 0.000000 9 H 2.133854 1.079979 2.494422 0.000000 10 H 2.140694 1.084176 3.102777 1.808119 0.000000 11 C 2.842386 2.379496 3.538689 2.797411 2.399909 12 H 2.745671 2.480909 3.115905 2.640679 2.921886 13 H 3.375993 2.481645 4.126983 2.667793 2.218231 14 C 3.166119 3.089539 3.967583 3.816003 2.924053 15 H 3.881190 3.671247 4.806259 4.451350 3.190665 16 H 3.345621 3.667523 3.969558 4.430518 3.712170 11 12 13 14 15 11 C 0.000000 12 H 1.082634 0.000000 13 H 1.081960 1.812906 0.000000 14 C 1.335224 2.126426 2.128641 0.000000 15 H 2.128641 3.098441 2.516790 1.081958 0.000000 16 H 2.126426 2.508638 3.098441 1.082633 1.812905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242289 3.5140242 2.2845802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891538939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942794479336E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 0.014532627 -0.005819818 0.006193370 2 1 0.001890619 -0.000572900 0.000882280 3 1 0.000197090 -0.000412669 -0.000133443 4 6 0.001285452 -0.001147789 0.000185188 5 1 0.000019888 0.000172594 -0.000224218 6 6 0.001285571 0.001150245 0.000187193 7 6 0.014525817 0.005849657 0.006195763 8 1 0.000020624 -0.000172548 -0.000223923 9 1 0.001889663 0.000576707 0.000882233 10 1 0.000196299 0.000413177 -0.000133376 11 6 -0.016668727 -0.000686661 -0.006452334 12 1 -0.000598451 0.000047480 -0.000151140 13 1 -0.000654965 0.000056729 -0.000302621 14 6 -0.016668136 0.000652676 -0.006451235 15 1 -0.000654983 -0.000058087 -0.000302621 16 1 -0.000598388 -0.000048794 -0.000151115 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668727 RMS 0.005051112 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252402 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82851 # 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 0.486811 -1.460080 0.563957 2 1 0 0.372326 -2.529934 0.472516 3 1 0 0.003270 -1.050732 1.443392 4 6 0 1.237212 -0.728483 -0.274507 5 1 0 1.805542 -1.201711 -1.077389 6 6 0 1.235726 0.730855 -0.274482 7 6 0 0.483888 1.460893 0.564054 8 1 0 1.803044 1.205266 -1.077381 9 1 0 0.367244 2.530520 0.472677 10 1 0 0.001236 1.050523 1.443503 11 6 0 -1.625395 0.665346 -0.305431 12 1 0 -1.320217 1.253848 -1.161191 13 1 0 -2.014446 1.257316 0.512174 14 6 0 -1.624092 -0.668345 -0.305443 15 1 0 -2.011964 -1.261090 0.512159 16 1 0 -1.317749 -1.256233 -1.161208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079841 0.000000 3 H 1.083874 1.807440 0.000000 4 C 1.342146 2.133377 2.139541 0.000000 5 H 2.121278 2.494091 3.102469 1.091587 0.000000 6 C 2.462530 3.454883 2.764796 1.459339 2.168908 7 C 2.920975 3.993436 2.704162 2.462530 3.395669 8 H 3.395664 4.289622 3.831842 2.168907 2.406978 9 H 3.993435 5.060457 3.728289 3.454885 4.289633 10 H 2.704166 3.728297 2.101257 2.764789 3.831836 11 C 3.120047 3.847845 2.942084 3.184059 3.981601 12 H 3.688752 4.455414 3.721097 3.355039 3.975822 13 H 3.693672 4.476776 3.203971 3.890443 4.813090 14 C 2.416322 2.838383 2.419287 2.862102 3.555666 15 H 2.507222 2.701181 2.229936 3.385211 4.135643 16 H 2.504833 2.673523 2.927672 2.755464 3.124891 6 7 8 9 10 6 C 0.000000 7 C 1.342148 0.000000 8 H 1.091587 2.121280 0.000000 9 H 2.133378 1.079841 2.494093 0.000000 10 H 2.139539 1.083875 3.102469 1.807445 0.000000 11 C 2.862038 2.416190 3.555505 2.838122 2.419310 12 H 2.755471 2.504822 3.124763 2.673377 2.927800 13 H 3.385204 2.507151 4.135532 2.700936 2.230047 14 C 3.183909 3.119817 3.981402 3.847548 2.941940 15 H 3.890263 3.693395 4.812882 4.476438 3.203737 16 H 3.354853 3.688523 3.975594 4.455141 3.720936 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081789 1.811661 0.000000 14 C 1.333692 2.125904 2.128156 0.000000 15 H 2.128155 3.098955 2.518407 1.081788 0.000000 16 H 2.125904 2.510082 3.098955 1.082493 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977896 3.4583559 2.2575048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559703666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916140867710E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 0.013215780 -0.005112849 0.005586131 2 1 0.001846694 -0.000509669 0.000826831 3 1 0.000275797 -0.000430532 -0.000050777 4 6 0.001322013 -0.000841811 0.000194388 5 1 0.000049100 0.000153823 -0.000177146 6 6 0.001322452 0.000844338 0.000196099 7 6 0.013209680 0.005139833 0.005588189 8 1 0.000049741 -0.000153721 -0.000176899 9 1 0.001845874 0.000513378 0.000826819 10 1 0.000275012 0.000431174 -0.000050695 11 6 -0.015314673 -0.000472719 -0.005875859 12 1 -0.000660144 0.000036651 -0.000185589 13 1 -0.000731569 0.000045897 -0.000320485 14 6 -0.015314104 0.000441656 -0.005874977 15 1 -0.000731568 -0.000047385 -0.000320471 16 1 -0.000660086 -0.000038064 -0.000185558 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314673 RMS 0.004608040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08981 # 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 0.502352 -1.465953 0.570468 2 1 0 0.398686 -2.537233 0.484071 3 1 0 0.007413 -1.056856 1.443283 4 6 0 1.238847 -0.729405 -0.274251 5 1 0 1.806438 -1.199616 -1.079799 6 6 0 1.237363 0.731780 -0.274224 7 6 0 0.499421 1.466798 0.570567 8 1 0 1.803949 1.203174 -1.079788 9 1 0 0.393593 2.537872 0.484231 10 1 0 0.005369 1.056656 1.443396 11 6 0 -1.643474 0.664742 -0.312327 12 1 0 -1.329930 1.254440 -1.164075 13 1 0 -2.025344 1.257997 0.507525 14 6 0 -1.642170 -0.667778 -0.312338 15 1 0 -2.022862 -1.261792 0.507509 16 1 0 -1.327461 -1.256845 -1.164091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.083574 1.806849 0.000000 4 C 1.341073 2.132877 2.138592 0.000000 5 H 2.120131 2.493325 3.102066 1.091863 0.000000 6 C 2.466531 3.459023 2.768000 1.461186 2.168661 7 C 2.932752 4.006232 2.715241 2.466531 3.397317 8 H 3.397313 4.290811 3.834209 2.168661 2.402791 9 H 4.006230 5.075108 3.740452 3.459025 4.290821 10 H 2.715244 3.740460 2.113512 2.767994 3.834205 11 C 3.150199 3.880376 2.961671 3.202011 3.995841 12 H 3.710314 4.481214 3.732142 3.365419 3.983252 13 H 3.716599 4.503359 3.219672 3.900754 4.820997 14 C 2.452632 2.879970 2.440228 2.881928 3.572779 15 H 2.534236 2.737005 2.244925 3.396076 4.145715 16 H 2.529947 2.708397 2.936032 2.766938 3.135555 6 7 8 9 10 6 C 0.000000 7 C 1.341074 0.000000 8 H 1.091863 2.120132 0.000000 9 H 2.132878 1.079747 2.493327 0.000000 10 H 2.138591 1.083575 3.102066 1.806852 0.000000 11 C 2.881869 2.452508 3.572622 2.879715 2.440254 12 H 2.766947 2.529941 3.135431 2.708254 2.936161 13 H 3.396069 2.534169 4.145606 2.736764 2.245036 14 C 3.201863 3.149976 3.995644 3.880083 2.961529 15 H 3.900577 3.716328 4.820794 4.503026 3.219442 16 H 3.365236 3.710090 3.983030 4.480945 3.731985 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081634 1.810485 0.000000 14 C 1.332521 2.125528 2.127817 0.000000 15 H 2.127816 3.099318 2.519791 1.081633 0.000000 16 H 2.125527 2.511286 3.099318 1.082371 1.810485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725523 3.4028708 2.2305664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6193294038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891750465798E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011911312 -0.004420401 0.004977158 2 1 0.001750143 -0.000438526 0.000754089 3 1 0.000324073 -0.000425991 0.000009334 4 6 0.001339882 -0.000613359 0.000216834 5 1 0.000066804 0.000136110 -0.000140136 6 6 0.001340490 0.000615926 0.000218279 7 6 0.011905950 0.004444592 0.004978894 8 1 0.000067360 -0.000135974 -0.000139928 9 1 0.001749474 0.000442043 0.000754104 10 1 0.000323313 0.000426708 0.000009419 11 6 -0.013941578 -0.000327623 -0.005294589 12 1 -0.000681724 0.000027671 -0.000202847 13 1 -0.000766347 0.000036292 -0.000321956 14 6 -0.013941130 0.000299471 -0.005293902 15 1 -0.000766344 -0.000037833 -0.000321939 16 1 -0.000681678 -0.000029107 -0.000202814 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941578 RMS 0.004164863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442620 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35111 # 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 0.517741 -1.471514 0.576850 2 1 0 0.425894 -2.544214 0.495570 3 1 0 0.012631 -1.063428 1.443927 4 6 0 1.240681 -0.730138 -0.273944 5 1 0 1.807638 -1.197576 -1.081924 6 6 0 1.239197 0.732516 -0.273915 7 6 0 0.514804 1.472390 0.576952 8 1 0 1.805157 1.201136 -1.081910 9 1 0 0.420790 2.544908 0.495731 10 1 0 0.010575 1.063240 1.444041 11 6 0 -1.661571 0.664267 -0.319153 12 1 0 -1.340778 1.254930 -1.167392 13 1 0 -2.037666 1.258571 0.502423 14 6 0 -1.660267 -0.667339 -0.319164 15 1 0 -2.035184 -1.262391 0.502408 16 1 0 -1.338309 -1.257358 -1.167408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.083278 1.806349 0.000000 4 C 1.340198 2.132347 2.137819 0.000000 5 H 2.119058 2.492215 3.101607 1.092141 0.000000 6 C 2.470233 3.462735 2.771437 1.462655 2.168239 7 C 2.943905 4.018412 2.726572 2.470232 3.398825 8 H 3.398821 4.291673 3.836829 2.168239 2.398714 9 H 4.018410 5.089124 3.753100 3.462736 4.291681 10 H 2.726575 3.753107 2.126669 2.771432 3.836825 11 C 3.180218 3.913520 2.982673 3.220167 4.010448 12 H 3.732287 4.507779 3.745062 3.376784 3.991819 13 H 3.740188 4.531043 3.237565 3.912194 4.830029 14 C 2.488625 2.922075 2.462512 2.901980 3.590170 15 H 2.562558 2.774892 2.262652 3.408417 4.157113 16 H 2.556017 2.744796 2.946476 2.779825 3.147676 6 7 8 9 10 6 C 0.000000 7 C 1.340199 0.000000 8 H 1.092140 2.119059 0.000000 9 H 2.132348 1.079690 2.492217 0.000000 10 H 2.137817 1.083279 3.101607 1.806352 0.000000 11 C 2.901923 2.488509 3.590018 2.921826 2.462540 12 H 2.779836 2.556015 3.147556 2.744657 2.946605 13 H 3.408411 2.562494 4.157006 2.774655 2.262762 14 C 3.220020 3.179999 4.010255 3.913231 2.982534 15 H 3.912020 3.739923 4.829829 4.530714 3.237339 16 H 3.376605 3.732069 3.991601 4.507514 3.744907 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081495 1.809406 0.000000 14 C 1.331607 2.125249 2.127572 0.000000 15 H 2.127572 3.099570 2.520963 1.081494 0.000000 16 H 2.125248 2.512289 3.099570 1.082265 1.809405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486337 3.3476736 2.2038138 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813593339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869645091216E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 0.010655378 -0.003768156 0.004392464 2 1 0.001616855 -0.000366161 0.000672399 3 1 0.000350980 -0.000404662 0.000051957 4 6 0.001350355 -0.000445184 0.000243107 5 1 0.000075826 0.000119430 -0.000111820 6 6 0.001351028 0.000447779 0.000244317 7 6 0.010650750 0.003789698 0.004393909 8 1 0.000076307 -0.000119277 -0.000111645 9 1 0.001616334 0.000369408 0.000672434 10 1 0.000350263 0.000405415 0.000052035 11 6 -0.012601999 -0.000228101 -0.004730431 12 1 -0.000674647 0.000020425 -0.000207254 13 1 -0.000770554 0.000027957 -0.000312177 14 6 -0.012601703 0.000202751 -0.004729909 15 1 -0.000770557 -0.000029494 -0.000312162 16 1 -0.000674615 -0.000021829 -0.000207223 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601999 RMS 0.003736602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61243 # 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 0.532999 -1.476749 0.583105 2 1 0 0.453542 -2.550781 0.506868 3 1 0 0.018825 -1.070272 1.445238 4 6 0 1.242742 -0.730720 -0.273571 5 1 0 1.809075 -1.195593 -1.083838 6 6 0 1.241259 0.733103 -0.273541 7 6 0 0.530055 1.477656 0.583208 8 1 0 1.806602 1.199156 -1.083822 9 1 0 0.448428 2.551530 0.507030 10 1 0 0.016757 1.070097 1.445353 11 6 0 -1.679720 0.663887 -0.325914 12 1 0 -1.352557 1.255335 -1.171052 13 1 0 -2.051247 1.259046 0.496959 14 6 0 -1.678416 -0.666995 -0.325924 15 1 0 -2.048765 -1.262893 0.496944 16 1 0 -1.350087 -1.257787 -1.171068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082992 1.805941 0.000000 4 C 1.339473 2.131793 2.137189 0.000000 5 H 2.118046 2.490854 3.101118 1.092416 0.000000 6 C 2.473645 3.466040 2.775016 1.463824 2.167687 7 C 2.954406 4.029886 2.737954 2.473645 3.400176 8 H 3.400173 4.292213 3.839609 2.167686 2.394750 9 H 4.029884 5.102313 3.765932 3.466040 4.292220 10 H 2.737956 3.765939 2.140371 2.775011 3.839605 11 C 3.210104 3.946952 3.004888 3.238589 4.025396 12 H 3.754553 4.534747 3.759536 3.389021 4.001321 13 H 3.764348 4.559479 3.257323 3.924697 4.840068 14 C 2.524359 2.964361 2.486016 2.922322 3.607831 15 H 2.592038 2.814302 2.282826 3.422122 4.169693 16 H 2.582843 2.782154 2.958740 2.793933 3.160978 6 7 8 9 10 6 C 0.000000 7 C 1.339474 0.000000 8 H 1.092416 2.118047 0.000000 9 H 2.131794 1.079662 2.490856 0.000000 10 H 2.137187 1.082993 3.101117 1.805944 0.000000 11 C 2.922269 2.524249 3.607684 2.964120 2.486047 12 H 2.793946 2.582844 3.160863 2.782019 2.958870 13 H 3.422116 2.591978 4.169587 2.814070 2.282935 14 C 3.238444 3.209890 4.025206 3.946667 3.004750 15 H 3.924526 3.764089 4.839872 4.559155 3.257101 16 H 3.388845 3.754340 4.001108 4.534486 3.759384 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081372 1.808437 0.000000 14 C 1.330883 2.125036 2.127386 0.000000 15 H 2.127386 3.099740 2.521940 1.081372 0.000000 16 H 2.125035 2.513123 3.099740 1.082175 1.808436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261064 3.2928039 2.1772662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434420980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849776682946E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-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=1.57D-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 0.009466687 -0.003166988 0.003844912 2 1 0.001460492 -0.000297208 0.000587833 3 1 0.000363355 -0.000371470 0.000081658 4 6 0.001358668 -0.000322695 0.000267670 5 1 0.000078720 0.000103669 -0.000090532 6 6 0.001359341 0.000325315 0.000268672 7 6 0.009462774 0.003186051 0.003846105 8 1 0.000079134 -0.000103511 -0.000090384 9 1 0.001460108 0.000300140 0.000587883 10 1 0.000362696 0.000372233 0.000081724 11 6 -0.011324623 -0.000159020 -0.004195259 12 1 -0.000648194 0.000014730 -0.000202515 13 1 -0.000753248 0.000020909 -0.000295209 14 6 -0.011324473 0.000136315 -0.004194873 15 1 -0.000753262 -0.000022404 -0.000295197 16 1 -0.000648177 -0.000016068 -0.000202488 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324623 RMS 0.003331258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87375 # 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 0.548138 -1.481641 0.589231 2 1 0 0.481249 -2.556859 0.517845 3 1 0 0.025952 -1.077218 1.447162 4 6 0 1.245073 -0.731184 -0.273123 5 1 0 1.810699 -1.193675 -1.085608 6 6 0 1.243591 0.733572 -0.273092 7 6 0 0.545188 1.482579 0.589337 8 1 0 1.808234 1.197240 -1.085588 9 1 0 0.476127 2.557663 0.518008 10 1 0 0.023871 1.077057 1.447278 11 6 0 -1.697959 0.663578 -0.332613 12 1 0 -1.365110 1.255669 -1.174977 13 1 0 -2.065966 1.259430 0.491200 14 6 0 -1.696654 -0.666723 -0.332622 15 1 0 -2.063485 -1.263306 0.491185 16 1 0 -1.362640 -1.258147 -1.174993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082719 1.805619 0.000000 4 C 1.338865 2.131231 2.136674 0.000000 5 H 2.117091 2.489331 3.100614 1.092686 0.000000 6 C 2.476777 3.468959 2.778646 1.464756 2.167042 7 C 2.964222 4.040576 2.749187 2.476777 3.401366 8 H 3.401363 4.292452 3.842462 2.167042 2.390916 9 H 4.040574 5.114524 3.778669 3.468959 4.292458 10 H 2.749189 3.778675 2.154276 2.778642 3.842459 11 C 3.239863 3.980382 3.028174 3.257351 4.040677 12 H 3.777012 4.561804 3.775318 3.402055 4.011613 13 H 3.789013 4.588363 3.278705 3.938237 4.851039 14 C 2.559882 3.006521 2.510679 2.943035 3.625768 15 H 2.622567 2.854761 2.305269 3.437132 4.183351 16 H 2.610269 2.819978 2.972645 2.809132 3.175252 6 7 8 9 10 6 C 0.000000 7 C 1.338866 0.000000 8 H 1.092685 2.117092 0.000000 9 H 2.131232 1.079658 2.489333 0.000000 10 H 2.136673 1.082720 3.100614 1.805622 0.000000 11 C 2.942984 2.559778 3.625625 3.006287 2.510712 12 H 2.809147 2.610275 3.175141 2.819848 2.972776 13 H 3.437126 2.622509 4.183247 2.854534 2.305377 14 C 3.257209 3.239655 4.040490 3.980102 3.028039 15 H 3.938069 3.788759 4.850846 4.588044 3.278486 16 H 3.401883 3.776804 4.011404 4.561548 3.775168 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081266 1.807584 0.000000 14 C 1.330302 2.124870 2.127237 0.000000 15 H 2.127237 3.099848 2.522737 1.081265 0.000000 16 H 2.124870 2.513817 3.099848 1.082098 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050258 3.2382639 2.1509275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064877082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832052002480E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008354570 -0.002620418 0.003340402 2 1 0.001292354 -0.000234638 0.000504722 3 1 0.000365748 -0.000330497 0.000101873 4 6 0.001366392 -0.000234016 0.000287178 5 1 0.000077507 0.000088736 -0.000074597 6 6 0.001367028 0.000236661 0.000288005 7 6 0.008351339 0.002637185 0.003341381 8 1 0.000077860 -0.000088580 -0.000074472 9 1 0.001292087 0.000237228 0.000504780 10 1 0.000365159 0.000331256 0.000101928 11 6 -0.010124417 -0.000110595 -0.003695201 12 1 -0.000609361 0.000010360 -0.000191553 13 1 -0.000721245 0.000015131 -0.000274000 14 6 -0.010124392 0.000090354 -0.003694923 15 1 -0.000721270 -0.000016557 -0.000273992 16 1 -0.000609359 -0.000011610 -0.000191530 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124417 RMS 0.002952923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13506 # 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 0.563162 -1.486169 0.595231 2 1 0 0.508656 -2.562391 0.528401 3 1 0 0.034004 -1.084097 1.449664 4 6 0 1.247722 -0.731553 -0.272592 5 1 0 1.812474 -1.191836 -1.087286 6 6 0 1.246242 0.733946 -0.272559 7 6 0 0.560207 1.487137 0.595338 8 1 0 1.810015 1.195405 -1.087264 9 1 0 0.503527 2.563250 0.528565 10 1 0 0.031911 1.083953 1.449782 11 6 0 -1.716322 0.663324 -0.339251 12 1 0 -1.378319 1.255945 -1.179102 13 1 0 -2.081738 1.259731 0.485194 14 6 0 -1.715018 -0.666505 -0.339259 15 1 0 -2.079258 -1.263638 0.485180 16 1 0 -1.375848 -1.258450 -1.179116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805374 0.000000 4 C 1.338351 2.130674 2.136250 0.000000 5 H 2.116193 2.487731 3.100110 1.092946 0.000000 6 C 2.479630 3.471513 2.782238 1.465500 2.166342 7 C 2.973307 4.050409 2.760073 2.479630 3.402395 8 H 3.402392 4.292428 3.845303 2.166341 2.387243 9 H 4.050407 5.125643 3.791044 3.471513 4.292433 10 H 2.760075 3.791049 2.168051 2.782235 3.845300 11 C 3.269499 4.013550 3.052431 3.276536 4.056301 12 H 3.799578 4.588673 3.792210 3.415845 4.022588 13 H 3.814128 4.617426 3.301529 3.952816 4.862896 14 C 2.595231 3.048268 2.536475 2.964204 3.643997 15 H 2.654056 2.895846 2.329880 3.453422 4.198021 16 H 2.638166 2.857836 2.988071 2.825337 3.190339 6 7 8 9 10 6 C 0.000000 7 C 1.338351 0.000000 8 H 1.092946 2.116194 0.000000 9 H 2.130675 1.079671 2.487732 0.000000 10 H 2.136249 1.082464 3.100109 1.805376 0.000000 11 C 2.964156 2.595131 3.643857 3.048040 2.536510 12 H 2.825353 2.638174 3.190231 2.857711 2.988203 13 H 3.453417 2.654000 4.197917 2.895624 2.329987 14 C 3.276396 3.269295 4.056117 4.013275 3.052299 15 H 3.952652 3.813879 4.862707 4.617113 3.301314 16 H 3.415676 3.799374 4.022384 4.588422 3.792063 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806846 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127109 3.099911 2.523370 1.081174 0.000000 16 H 2.124739 2.514396 3.099911 1.082033 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854459 3.1840378 2.1247967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711386770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816348426608E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007323423 -0.002128671 0.002881124 2 1 0.001121623 -0.000180135 0.000426143 3 1 0.000360889 -0.000285100 0.000114920 4 6 0.001372627 -0.000169974 0.000299658 5 1 0.000073848 0.000074596 -0.000062531 6 6 0.001373207 0.000172640 0.000300337 7 6 0.007320834 0.002143331 0.002881924 8 1 0.000074146 -0.000074448 -0.000062426 9 1 0.001121454 0.000182379 0.000426204 10 1 0.000360379 0.000285841 0.000114962 11 6 -0.009008382 -0.000076442 -0.003233056 12 1 -0.000563237 0.000007075 -0.000176598 13 1 -0.000679538 0.000010545 -0.000250612 14 6 -0.009008453 0.000058474 -0.003232861 15 1 -0.000679571 -0.000011884 -0.000250607 16 1 -0.000563248 -0.000008225 -0.000176580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008453 RMS 0.002603499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441117 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39638 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578065 -1.490303 0.601101 2 1 0 0.535430 -2.567336 0.538454 3 1 0 0.042988 -1.090741 1.452723 4 6 0 1.250745 -0.731847 -0.271973 5 1 0 1.814378 -1.190099 -1.088916 6 6 0 1.249266 0.734245 -0.271939 7 6 0 0.575105 1.491301 0.601209 8 1 0 1.811926 1.193672 -1.088892 9 1 0 0.530296 2.568249 0.538619 10 1 0 0.040883 1.090616 1.452841 11 6 0 -1.734845 0.663113 -0.345826 12 1 0 -1.392089 1.256174 -1.183365 13 1 0 -2.098500 1.259957 0.478980 14 6 0 -1.733541 -0.666331 -0.345834 15 1 0 -2.096021 -1.263897 0.478966 16 1 0 -1.389618 -1.258707 -1.183380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805192 0.000000 4 C 1.337913 2.130138 2.135897 0.000000 5 H 2.115360 2.486126 3.099616 1.093194 0.000000 6 C 2.482202 3.473721 2.785702 1.466093 2.165619 7 C 2.981605 4.059316 2.770408 2.482201 3.403267 8 H 3.403265 4.292188 3.848050 2.165619 2.383772 9 H 4.059314 5.135587 3.802796 3.473721 4.292192 10 H 2.770409 3.802801 2.181358 2.785699 3.848048 11 C 3.299003 4.046220 3.077576 3.296227 4.072291 12 H 3.822167 4.615107 3.810041 3.430369 4.034178 13 H 3.839641 4.646428 3.325647 3.968458 4.875621 14 C 2.630425 3.089339 2.563394 2.985919 3.662544 15 H 2.686431 2.937180 2.356596 3.470998 4.213658 16 H 2.666418 2.895346 3.004931 2.842492 3.206122 6 7 8 9 10 6 C 0.000000 7 C 1.337914 0.000000 8 H 1.093194 2.115361 0.000000 9 H 2.130138 1.079695 2.486127 0.000000 10 H 2.135896 1.082228 3.099616 1.805194 0.000000 11 C 2.985872 2.630330 3.662407 3.089118 2.563430 12 H 2.842509 2.666429 3.206017 2.895226 3.005063 13 H 3.470992 2.686377 4.213556 2.936963 2.356702 14 C 3.296090 3.298804 4.072110 4.045951 3.077446 15 H 3.968296 3.839397 4.875436 4.646121 3.325436 16 H 3.430203 3.821968 4.033978 4.614861 3.809897 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806218 0.000000 14 C 1.329444 2.124634 2.126993 0.000000 15 H 2.126993 3.099939 2.523856 1.081098 0.000000 16 H 2.124634 2.514882 3.099939 1.081977 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674278 3.1301080 2.0988738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379153211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802524490370E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006375111 -0.001691041 0.002467273 2 1 0.000955623 -0.000134341 0.000354283 3 1 0.000350286 -0.000238056 0.000122204 4 6 0.001375005 -0.000123668 0.000304062 5 1 0.000069089 0.000061300 -0.000053068 6 6 0.001375525 0.000126347 0.000304619 7 6 0.006373114 0.001703777 0.002467923 8 1 0.000069338 -0.000061162 -0.000052980 9 1 0.000955531 0.000136248 0.000354343 10 1 0.000349861 0.000238771 0.000122236 11 6 -0.007978872 -0.000052304 -0.002809722 12 1 -0.000513475 0.000004643 -0.000159337 13 1 -0.000631795 0.000007021 -0.000226462 14 6 -0.007979012 0.000036418 -0.002809590 15 1 -0.000631833 -0.000008263 -0.000226460 16 1 -0.000513496 -0.000005688 -0.000159324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979012 RMS 0.002283648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65769 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592832 -1.494009 0.606839 2 1 0 0.561273 -2.571666 0.547949 3 1 0 0.052909 -1.096983 1.456314 4 6 0 1.254199 -0.732079 -0.271267 5 1 0 1.816411 -1.188490 -1.090525 6 6 0 1.252721 0.734484 -0.271231 7 6 0 0.589868 1.495036 0.606949 8 1 0 1.813966 1.192067 -1.090498 9 1 0 0.556135 2.572630 0.548117 10 1 0 0.050793 1.096878 1.456433 11 6 0 -1.753554 0.662935 -0.352334 12 1 0 -1.406343 1.256364 -1.187714 13 1 0 -2.116201 1.260117 0.472589 14 6 0 -1.752251 -0.666191 -0.352342 15 1 0 -2.113723 -1.264092 0.472575 16 1 0 -1.403874 -1.258927 -1.187728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805063 0.000000 4 C 1.337540 2.129634 2.135600 0.000000 5 H 2.114600 2.484582 3.099146 1.093425 0.000000 6 C 2.484481 3.475599 2.788949 1.466564 2.164906 7 C 2.989047 4.067231 2.779984 2.484480 3.403989 8 H 3.403988 4.291788 3.850627 2.164906 2.380559 9 H 4.067229 5.144299 3.813676 3.475599 4.291791 10 H 2.779984 3.813679 2.193861 2.788946 3.850625 11 C 3.328356 4.078184 3.103519 3.316507 4.088686 12 H 3.844694 4.640890 3.828647 3.445616 4.046344 13 H 3.865501 4.675159 3.350921 3.985193 4.889217 14 C 2.665469 3.129497 2.591413 3.008265 3.681448 15 H 2.719619 2.978428 2.385364 3.489876 4.230242 16 H 2.694915 2.932177 3.023144 2.860563 3.222521 6 7 8 9 10 6 C 0.000000 7 C 1.337540 0.000000 8 H 1.093424 2.114600 0.000000 9 H 2.129635 1.079726 2.484583 0.000000 10 H 2.135600 1.082015 3.099145 1.805064 0.000000 11 C 3.008220 2.665378 3.681314 3.129283 2.591450 12 H 2.860580 2.694928 3.222418 2.932062 3.023275 13 H 3.489870 2.719567 4.230140 2.978217 2.385468 14 C 3.316372 3.328162 4.088509 4.077921 3.103392 15 H 3.985035 3.865262 4.889035 4.674857 3.350714 16 H 3.445453 3.844500 4.046149 4.640649 3.828506 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124551 2.126883 0.000000 15 H 2.126883 3.099943 2.524211 1.081035 0.000000 16 H 2.124550 2.515292 3.099943 1.081930 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510400 3.0764663 2.0731640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073136400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790427353898E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005510196 -0.001306857 0.002097885 2 1 0.000800017 -0.000097125 0.000290595 3 1 0.000334764 -0.000191720 0.000124532 4 6 0.001370447 -0.000090026 0.000300132 5 1 0.000064301 0.000048976 -0.000045176 6 6 0.001370906 0.000092702 0.000300586 7 6 0.005508739 0.001317849 0.002098413 8 1 0.000064503 -0.000048848 -0.000045103 9 1 0.000799980 0.000098718 0.000290651 10 1 0.000334425 0.000192400 0.000124558 11 6 -0.007035560 -0.000035271 -0.002425019 12 1 -0.000462683 0.000002859 -0.000141033 13 1 -0.000580766 0.000004397 -0.000202530 14 6 -0.007035751 0.000021284 -0.002424936 15 1 -0.000580808 -0.000005537 -0.000202529 16 1 -0.000462711 -0.000003799 -0.000141024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035751 RMS 0.001993293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91900 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607440 -1.497251 0.612439 2 1 0 0.585932 -2.575365 0.556861 3 1 0 0.063745 -1.102658 1.460399 4 6 0 1.258140 -0.732262 -0.270478 5 1 0 1.818597 -1.187039 -1.092124 6 6 0 1.256664 0.734675 -0.270441 7 6 0 0.604472 1.498307 0.612550 8 1 0 1.816158 1.190621 -1.092094 9 1 0 0.580791 2.576378 0.557030 10 1 0 0.061618 1.102575 1.460519 11 6 0 -1.772472 0.662785 -0.358764 12 1 0 -1.421015 1.256524 -1.192094 13 1 0 -2.134796 1.260220 0.466051 14 6 0 -1.771169 -0.666078 -0.358772 15 1 0 -2.132319 -1.264232 0.466036 16 1 0 -1.418546 -1.259116 -1.192108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804973 0.000000 4 C 1.337221 2.129174 2.135347 0.000000 5 H 2.113922 2.483155 3.098709 1.093634 0.000000 6 C 2.486456 3.477165 2.791891 1.466938 2.164236 7 C 2.995559 4.074094 2.788593 2.486455 3.404570 8 H 3.404568 4.291288 3.852960 2.164236 2.377661 9 H 4.074093 5.151746 3.823443 3.477164 4.291291 10 H 2.788593 3.823446 2.205233 2.791888 3.852958 11 C 3.357524 4.109264 3.130150 3.337449 4.105538 12 H 3.867071 4.665838 3.847853 3.461578 4.059073 13 H 3.891649 4.703437 3.377204 4.003059 4.903703 14 C 2.700348 3.168546 2.620476 3.031319 3.700760 15 H 2.753545 3.019306 2.416105 3.510080 4.247771 16 H 2.723549 2.968052 3.042608 2.879519 3.239488 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 1.093634 2.113922 0.000000 9 H 2.129174 1.079760 2.483157 0.000000 10 H 2.135347 1.081825 3.098709 1.804974 0.000000 11 C 3.031275 2.700261 3.700628 3.168338 2.620514 12 H 2.879537 2.723563 3.239388 2.967942 3.042739 13 H 3.510073 2.753495 4.247670 3.019100 2.416207 14 C 3.337317 3.357335 4.105364 4.109007 3.130026 15 H 4.002903 3.891416 4.903524 4.703141 3.377001 16 H 3.461419 3.866882 4.058882 4.665603 3.847714 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805254 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124484 2.515641 3.099929 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363544 3.0231234 2.0476790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798599394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779898552436E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.004728450 -0.000975722 0.001771188 2 1 0.000658926 -0.000067798 0.000235852 3 1 0.000314885 -0.000148095 0.000122427 4 6 0.001355860 -0.000065413 0.000288415 5 1 0.000060251 0.000037804 -0.000038090 6 6 0.001356256 0.000068068 0.000288784 7 6 0.004727466 0.000985144 0.001771616 8 1 0.000060418 -0.000037685 -0.000038029 9 1 0.000658931 0.000069106 0.000235904 10 1 0.000314626 0.000148733 0.000122444 11 6 -0.006176613 -0.000023307 -0.002078163 12 1 -0.000412701 0.000001554 -0.000122618 13 1 -0.000528579 0.000002501 -0.000179502 14 6 -0.006176823 0.000011038 -0.002078111 15 1 -0.000528620 -0.000003537 -0.000179504 16 1 -0.000412734 -0.000002392 -0.000122612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176823 RMS 0.001731862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508116 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18031 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621857 -1.499994 0.617890 2 1 0 0.609211 -2.578427 0.565193 3 1 0 0.075437 -1.107616 1.464916 4 6 0 1.262619 -0.732405 -0.269612 5 1 0 1.820986 -1.185775 -1.093700 6 6 0 1.261144 0.734827 -0.269574 7 6 0 0.618886 1.501079 0.618003 8 1 0 1.818553 1.189361 -1.093669 9 1 0 0.604070 2.579487 0.565364 10 1 0 0.073302 1.107557 1.465037 11 6 0 -1.791609 0.662657 -0.365104 12 1 0 -1.436040 1.256658 -1.196456 13 1 0 -2.154243 1.260276 0.459391 14 6 0 -1.790307 -0.665988 -0.365112 15 1 0 -2.151768 -1.264326 0.459376 16 1 0 -1.433572 -1.259281 -1.196469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804910 0.000000 4 C 1.336948 2.128764 2.135129 0.000000 5 H 2.113335 2.481895 3.098317 1.093818 0.000000 6 C 2.488113 3.478434 2.794451 1.467233 2.163635 7 C 3.001075 4.079859 2.796049 2.488113 3.405019 8 H 3.405018 4.290752 3.854986 2.163635 2.375138 9 H 4.079858 5.157916 3.831889 3.478434 4.290755 10 H 2.796049 3.831891 2.215174 2.794449 3.854984 11 C 3.386467 4.139325 3.157325 3.359111 4.122911 12 H 3.889206 4.689812 3.867461 3.478243 4.072377 13 H 3.918028 4.731121 3.404330 4.022085 4.919116 14 C 2.735031 3.206334 2.650479 3.055142 3.720545 15 H 2.788129 3.059586 2.448696 3.531630 4.266262 16 H 2.752205 3.002759 3.063182 2.899329 3.257010 6 7 8 9 10 6 C 0.000000 7 C 1.336948 0.000000 8 H 1.093818 2.113336 0.000000 9 H 2.128765 1.079793 2.481896 0.000000 10 H 2.135128 1.081660 3.098317 1.804911 0.000000 11 C 3.055100 2.734948 3.720416 3.206132 2.650518 12 H 2.899347 2.752221 3.256911 3.002654 3.063312 13 H 3.531622 2.788080 4.266161 3.059385 2.448796 14 C 3.358982 3.386282 4.122741 4.139074 3.157205 15 H 4.021934 3.917799 4.918941 4.730832 3.404132 16 H 3.478088 3.889021 4.072191 4.689582 3.867325 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126674 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515941 3.099904 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234365 2.9701147 2.0224366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561227327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770778835548E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028945 -0.000697276 0.001484761 2 1 0.000534952 -0.000045328 0.000190127 3 1 0.000291234 -0.000108847 0.000116379 4 6 0.001328739 -0.000047239 0.000270261 5 1 0.000057409 0.000027982 -0.000031321 6 6 0.001329091 0.000049845 0.000270566 7 6 0.004028358 0.000705300 0.001485104 8 1 0.000057540 -0.000027869 -0.000031272 9 1 0.000534984 0.000046387 0.000190173 10 1 0.000291049 0.000109437 0.000116392 11 6 -0.005399319 -0.000014940 -0.001767964 12 1 -0.000364779 0.000000593 -0.000104757 13 1 -0.000476904 0.000001165 -0.000157878 14 6 -0.005399540 0.000004222 -0.001767936 15 1 -0.000476945 -0.000002098 -0.000157881 16 1 -0.000364814 -0.000001333 -0.000104754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399540 RMS 0.001498390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44161 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636048 -1.502215 0.623181 2 1 0 0.630992 -2.580861 0.572979 3 1 0 0.087876 -1.111738 1.469774 4 6 0 1.267676 -0.732516 -0.268680 5 1 0 1.823658 -1.184722 -1.095223 6 6 0 1.266202 0.734947 -0.268642 7 6 0 0.633076 1.503328 0.623295 8 1 0 1.821231 1.188314 -1.095189 9 1 0 0.625850 2.581964 0.573152 10 1 0 0.085735 1.111703 1.469895 11 6 0 -1.810968 0.662546 -0.371334 12 1 0 -1.451350 1.256773 -1.200744 13 1 0 -2.174503 1.260291 0.452635 14 6 0 -1.809667 -0.665915 -0.371342 15 1 0 -2.172030 -1.264381 0.452620 16 1 0 -1.448884 -1.259427 -1.200758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804865 0.000000 4 C 1.336715 2.128412 2.134938 0.000000 5 H 2.112849 2.480837 3.097979 1.093974 0.000000 6 C 2.489445 3.479425 2.796567 1.467464 2.163128 7 C 3.005545 4.084499 2.802203 2.489445 3.405349 8 H 3.405349 4.290236 3.856655 2.163128 2.373037 9 H 4.084498 5.162827 3.838851 3.479425 4.290238 10 H 2.802203 3.838853 2.223442 2.796565 3.856654 11 C 3.415134 4.168283 3.184866 3.381536 4.140884 12 H 3.911004 4.712714 3.887252 3.495585 4.086284 13 H 3.944582 4.758123 3.432121 4.042298 4.935509 14 C 2.769475 3.242772 2.681256 3.079775 3.740884 15 H 2.823289 3.099119 2.482958 3.554537 4.285754 16 H 2.780763 3.036151 3.084670 2.919950 3.275096 6 7 8 9 10 6 C 0.000000 7 C 1.336716 0.000000 8 H 1.093974 2.112849 0.000000 9 H 2.128412 1.079825 2.480838 0.000000 10 H 2.134938 1.081520 3.097979 1.804866 0.000000 11 C 3.079734 2.769395 3.740757 3.242576 2.681296 12 H 2.919967 2.780781 3.274999 3.036051 3.084800 13 H 3.554529 2.823241 4.285654 3.098923 2.483057 14 C 3.381410 3.414954 4.140717 4.168037 3.184749 15 H 4.042150 3.944359 4.935338 4.757839 3.431928 16 H 3.495435 3.910824 4.086102 4.712490 3.887120 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123305 2.9175022 1.9974567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6366817276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762912454685E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-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=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-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 0.003409817 -0.000470694 0.001235551 2 1 0.000429226 -0.000028565 0.000152840 3 1 0.000264594 -0.000075236 0.000107032 4 6 0.001287750 -0.000033718 0.000247762 5 1 0.000055903 0.000019675 -0.000024672 6 6 0.001288052 0.000036247 0.000248005 7 6 0.003409560 0.000477484 0.001235830 8 1 0.000056007 -0.000019565 -0.000024631 9 1 0.000429275 0.000029413 0.000152879 10 1 0.000264472 0.000075771 0.000107043 11 6 -0.004700407 -0.000009101 -0.001492938 12 1 -0.000319711 -0.000000132 -0.000087878 13 1 -0.000427067 0.000000238 -0.000138009 14 6 -0.004700618 -0.000000227 -0.001492923 15 1 -0.000427106 -0.000001073 -0.000138012 16 1 -0.000319747 -0.000000516 -0.000087879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700618 RMS 0.001291541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70291 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649978 -1.503908 0.628291 2 1 0 0.651234 -2.582692 0.580270 3 1 0 0.100907 -1.114948 1.474853 4 6 0 1.273337 -0.732600 -0.267691 5 1 0 1.826718 -1.183895 -1.096640 6 6 0 1.271865 0.735043 -0.267651 7 6 0 0.647006 1.505049 0.628407 8 1 0 1.824295 1.187493 -1.096604 9 1 0 0.646095 2.583835 0.580445 10 1 0 0.098760 1.114940 1.474974 11 6 0 -1.830540 0.662450 -0.377432 12 1 0 -1.466873 1.256870 -1.204905 13 1 0 -2.195542 1.260276 0.445804 14 6 0 -1.829240 -0.665858 -0.377440 15 1 0 -2.193072 -1.264407 0.445789 16 1 0 -1.464408 -1.259556 -1.204919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804829 0.000000 4 C 1.336517 2.128119 2.134770 0.000000 5 H 2.112466 2.480004 3.097701 1.094099 0.000000 6 C 2.490453 3.480160 2.798201 1.467644 2.162731 7 C 3.008959 4.088026 2.806970 2.490453 3.405573 8 H 3.405572 4.289787 3.857938 2.162731 2.371389 9 H 4.088026 5.166530 3.844242 3.480160 4.289788 10 H 2.806970 3.844243 2.229890 2.798199 3.857937 11 C 3.443480 4.196110 3.212567 3.404741 4.159541 12 H 3.932374 4.734497 3.906988 3.513562 4.100829 13 H 3.971272 4.784414 3.460392 4.063712 4.952947 14 C 2.803631 3.277837 2.712588 3.105235 3.761866 15 H 2.858951 3.137840 2.518660 3.578808 4.306307 16 H 2.809092 3.068148 3.106815 2.941315 3.293776 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 1.094099 2.112466 0.000000 9 H 2.128119 1.079852 2.480005 0.000000 10 H 2.134769 1.081404 3.097701 1.804830 0.000000 11 C 3.105195 2.803554 3.761741 3.277647 2.712629 12 H 2.941332 2.809111 3.293680 3.068052 3.106944 13 H 3.578799 2.858905 4.306206 3.137649 2.518757 14 C 3.404618 3.443306 4.159378 4.195871 3.212454 15 H 4.063568 3.971055 4.952779 4.784137 3.460203 16 H 3.513415 3.932200 4.100652 4.734280 3.906860 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516428 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030433 2.8653712 1.9727561 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220607075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756150904590E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=9.12D-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 0.002868020 -0.000294092 0.001020035 2 1 0.000341515 -0.000016420 0.000122879 3 1 0.000235970 -0.000048022 0.000095247 4 6 0.001232990 -0.000023607 0.000223400 5 1 0.000055579 0.000012972 -0.000018179 6 6 0.001233252 0.000026033 0.000223598 7 6 0.002868012 0.000299803 0.001020260 8 1 0.000055658 -0.000012864 -0.000018147 9 1 0.000341573 0.000017094 0.000122911 10 1 0.000235901 0.000048498 0.000095256 11 6 -0.004076084 -0.000004997 -0.001251279 12 1 -0.000277933 -0.000000707 -0.000072216 13 1 -0.000380080 -0.000000411 -0.000120135 14 6 -0.004076290 -0.000003091 -0.001251276 15 1 -0.000380115 -0.000000332 -0.000120138 16 1 -0.000277969 0.000000143 -0.000072217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076290 RMS 0.001109629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96421 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663615 -1.505092 0.633198 2 1 0 0.669980 -2.583965 0.587120 3 1 0 0.114330 -1.117237 1.480009 4 6 0 1.279615 -0.732664 -0.266649 5 1 0 1.830288 -1.183295 -1.097884 6 6 0 1.278144 0.735118 -0.266609 7 6 0 0.660643 1.506260 0.633315 8 1 0 1.827869 1.186899 -1.097846 9 1 0 0.664843 2.585146 0.587297 10 1 0 0.112180 1.117256 1.480131 11 6 0 -1.850311 0.662365 -0.383374 12 1 0 -1.482519 1.256954 -1.208876 13 1 0 -2.217342 1.260236 0.438913 14 6 0 -1.849013 -0.665813 -0.383381 15 1 0 -2.214873 -1.264410 0.438898 16 1 0 -1.480057 -1.259671 -1.208890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336349 2.127885 2.134620 0.000000 5 H 2.112185 2.479401 3.097484 1.094194 0.000000 6 C 2.491153 3.480666 2.799349 1.467783 2.162450 7 C 3.011353 4.090496 2.810353 2.491152 3.405704 8 H 3.405704 4.289433 3.858833 2.162450 2.370195 9 H 4.090496 5.169114 3.848069 3.480665 4.289434 10 H 2.810353 3.848070 2.234494 2.799348 3.858833 11 C 3.471472 4.222841 3.240215 3.428727 4.178971 12 H 3.953230 4.755156 3.926425 3.532104 4.116045 13 H 3.998087 4.810039 3.488976 4.086340 4.971508 14 C 2.837450 3.311571 2.744216 3.131519 3.783590 15 H 2.895061 3.175779 2.555536 3.604442 4.328003 16 H 2.837049 3.098720 3.129303 2.963333 3.313086 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 1.094193 2.112185 0.000000 9 H 2.127885 1.079875 2.479402 0.000000 10 H 2.134620 1.081311 3.097484 1.804796 0.000000 11 C 3.131479 2.837376 3.783466 3.311388 2.744257 12 H 2.963350 2.837070 3.312991 3.098628 3.129432 13 H 3.604432 2.895015 4.327902 3.175593 2.555631 14 C 3.428608 3.471302 4.178811 4.222608 3.240107 15 H 4.086199 3.997875 4.971344 4.809768 3.488793 16 H 3.531961 3.953060 4.115873 4.754945 3.926301 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524647 1.080887 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955290 2.8138230 1.9483415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126433266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750355908204E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 0.002399118 -0.000164021 0.000834432 2 1 0.000270472 -0.000007966 0.000098838 3 1 0.000206520 -0.000027403 0.000082033 4 6 0.001166033 -0.000016034 0.000199620 5 1 0.000056071 0.000007864 -0.000012029 6 6 0.001166257 0.000018330 0.000199776 7 6 0.002399285 0.000168801 0.000834615 8 1 0.000056129 -0.000007755 -0.000012004 9 1 0.000270533 0.000008498 0.000098865 10 1 0.000206490 0.000027820 0.000082041 11 6 -0.003522056 -0.000002043 -0.001040847 12 1 -0.000239617 -0.000001203 -0.000057837 13 1 -0.000336655 -0.000000896 -0.000104406 14 6 -0.003522242 -0.000004947 -0.001040848 15 1 -0.000336687 0.000000239 -0.000104409 16 1 -0.000239650 0.000000716 -0.000057839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522242 RMS 0.000950675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22551 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676932 -1.505814 0.637871 2 1 0 0.687334 -2.584748 0.593564 3 1 0 0.127924 -1.118663 1.485090 4 6 0 1.286509 -0.732710 -0.265552 5 1 0 1.834499 -1.182905 -1.098880 6 6 0 1.285038 0.735179 -0.265511 7 6 0 0.673961 1.507008 0.637988 8 1 0 1.832084 1.186517 -1.098840 9 1 0 0.682200 2.585964 0.593743 10 1 0 0.125772 1.118710 1.485213 11 6 0 -1.870265 0.662290 -0.389133 12 1 0 -1.498183 1.257024 -1.212588 13 1 0 -2.239903 1.260179 0.431966 14 6 0 -1.868967 -0.665777 -0.389141 15 1 0 -2.237437 -1.264397 0.431951 16 1 0 -1.495723 -1.259774 -1.212601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127706 2.134486 0.000000 5 H 2.111998 2.479015 3.097326 1.094259 0.000000 6 C 2.491574 3.480973 2.800045 1.467890 2.162280 7 C 3.012824 4.092019 2.812453 2.491574 3.405759 8 H 3.405758 4.289187 3.859368 2.162281 2.369424 9 H 4.092019 5.170714 3.850452 3.480973 4.289188 10 H 2.812453 3.850453 2.237374 2.800044 3.859367 11 C 3.499089 4.248560 3.267608 3.453479 4.199257 12 H 3.973487 4.774713 3.945324 3.551116 4.131944 13 H 4.025052 4.835111 3.517750 4.110197 4.991283 14 C 2.870891 3.344074 2.775864 3.158604 3.806155 15 H 2.931592 3.213057 2.593313 3.631445 4.350948 16 H 2.864474 3.127863 3.151774 2.985885 3.333050 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 1.094259 2.111998 0.000000 9 H 2.127707 1.079894 2.479016 0.000000 10 H 2.134486 1.081239 3.097326 1.804762 0.000000 11 C 3.158565 2.870820 3.806033 3.343896 2.775906 12 H 2.985900 2.864495 3.332955 3.127776 3.151903 13 H 3.631434 2.931548 4.350847 3.212875 2.593408 14 C 3.453363 3.498925 4.199101 4.248333 3.267504 15 H 4.110060 4.024845 4.991123 4.834846 3.517573 16 H 3.550979 3.973322 4.131777 4.774508 3.945204 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804082 0.000000 14 C 1.328069 2.124314 2.126292 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516799 3.099769 1.081772 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896818 2.7629656 1.9242051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086041635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745401392289E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997338 -0.000075215 0.000675036 2 1 0.000213996 -0.000002445 0.000079303 3 1 0.000177400 -0.000013013 0.000068405 4 6 0.001089626 -0.000010375 0.000178299 5 1 0.000056930 0.000004233 -0.000006451 6 6 0.001089814 0.000012522 0.000178418 7 6 0.001997615 0.000079196 0.000675187 8 1 0.000056971 -0.000004123 -0.000006434 9 1 0.000214055 0.000002866 0.000079325 10 1 0.000177399 0.000013372 0.000068414 11 6 -0.003033474 0.000000196 -0.000859171 12 1 -0.000204757 -0.000001687 -0.000044676 13 1 -0.000297228 -0.000001319 -0.000090900 14 6 -0.003033639 -0.000006219 -0.000859175 15 1 -0.000297257 0.000000740 -0.000090903 16 1 -0.000204787 0.000001270 -0.000044678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033639 RMS 0.000812507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48681 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689908 -1.506150 0.642271 2 1 0 0.703446 -2.585129 0.599604 3 1 0 0.141457 -1.119355 1.489943 4 6 0 1.294007 -0.732744 -0.264389 5 1 0 1.839483 -1.182695 -1.099550 6 6 0 1.292538 0.735227 -0.264347 7 6 0 0.686940 1.507371 0.642389 8 1 0 1.837070 1.186317 -1.099509 9 1 0 0.698316 2.586377 0.599784 10 1 0 0.139306 1.119429 1.490066 11 6 0 -1.890381 0.662223 -0.394684 12 1 0 -1.513733 1.257084 -1.215956 13 1 0 -2.263261 1.260111 0.424951 14 6 0 -1.889085 -0.665750 -0.394691 15 1 0 -2.260798 -1.264374 0.424936 16 1 0 -1.511275 -1.259865 -1.215970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804724 0.000000 4 C 1.336085 2.127575 2.134366 0.000000 5 H 2.111891 2.478815 3.097221 1.094300 0.000000 6 C 2.491765 3.481122 2.800356 1.467972 2.162207 7 C 3.013522 4.092757 2.813465 2.491765 3.405754 8 H 3.405754 4.289044 3.859597 2.162207 2.369013 9 H 4.092757 5.171509 3.851613 3.481122 4.289045 10 H 2.813465 3.851614 2.238785 2.800356 3.859597 11 C 3.526331 4.273388 3.294572 3.478971 4.220479 12 H 3.993057 4.793197 3.963458 3.570476 4.148509 13 H 4.052239 4.859807 3.546651 4.135313 5.012376 14 C 2.903923 3.375478 2.807259 3.186462 3.829657 15 H 2.968562 3.249868 2.631748 3.659841 4.375275 16 H 2.891180 3.155569 3.173835 3.008815 3.353667 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 1.094300 2.111891 0.000000 9 H 2.127576 1.079907 2.478816 0.000000 10 H 2.134366 1.081184 3.097221 1.804725 0.000000 11 C 3.186423 2.903856 3.829536 3.375305 2.807303 12 H 3.008829 2.891202 3.353573 3.155486 3.173963 13 H 3.659828 2.968519 4.375173 3.249691 2.631842 14 C 3.478858 3.526173 4.220326 4.273167 3.294472 15 H 4.135180 4.052038 5.012219 4.859548 3.546480 16 H 3.570342 3.992898 4.148347 4.792998 3.963343 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 2.126208 0.000000 15 H 2.126208 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853404 2.7129047 1.9003235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098902361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741174321186E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-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 0.001655895 -0.000020697 0.000538542 2 1 0.000169643 0.000000775 0.000063100 3 1 0.000149608 -0.000004005 0.000055225 4 6 0.001007198 -0.000006126 0.000160379 5 1 0.000057739 0.000001869 -0.000001623 6 6 0.001007353 0.000008113 0.000160469 7 6 0.001656223 0.000024000 0.000538668 8 1 0.000057767 -0.000001757 -0.000001610 9 1 0.000169699 -0.000000440 0.000063117 10 1 0.000149625 0.000004307 0.000055234 11 6 -0.002605094 0.000002060 -0.000703532 12 1 -0.000173236 -0.000002233 -0.000032558 13 1 -0.000261947 -0.000001777 -0.000079655 14 6 -0.002605237 -0.000007234 -0.000703537 15 1 -0.000261973 0.000001267 -0.000079657 16 1 -0.000173264 0.000001879 -0.000032560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605237 RMS 0.000692911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261212 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74811 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702529 -1.506197 0.646354 2 1 0 0.718478 -2.585212 0.605206 3 1 0 0.154706 -1.119489 1.494420 4 6 0 1.302095 -0.732768 -0.263140 5 1 0 1.845362 -1.182622 -1.099820 6 6 0 1.300627 0.735267 -0.263097 7 6 0 0.699563 1.507442 0.646473 8 1 0 1.842952 1.186255 -1.099778 9 1 0 0.713353 2.586490 0.605388 10 1 0 0.152558 1.119590 1.494545 11 6 0 -1.910643 0.662163 -0.399998 12 1 0 -1.529004 1.257133 -1.218878 13 1 0 -2.287492 1.260034 0.417839 14 6 0 -1.909348 -0.665730 -0.400006 15 1 0 -2.285031 -1.264345 0.417824 16 1 0 -1.526548 -1.259945 -1.218892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111845 2.478758 3.097158 1.094322 0.000000 6 C 2.491783 3.481153 2.800379 1.468036 2.162207 7 C 3.013641 4.092906 2.813655 2.491783 3.405707 8 H 3.405707 4.288983 3.859598 2.162207 2.368878 9 H 4.092906 5.171704 3.851849 3.481153 4.288984 10 H 2.813655 3.851850 2.239080 2.800379 3.859598 11 C 3.553211 4.297459 3.320960 3.505174 4.242706 12 H 4.011835 4.810620 3.980603 3.590022 4.165684 13 H 4.079765 4.884351 3.575680 4.161746 5.034913 14 C 2.936521 3.405926 2.838145 3.215057 3.854188 15 H 3.006033 3.286467 2.670648 3.689683 4.401144 16 H 2.916945 3.181793 3.195060 3.031930 3.374898 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 1.094322 2.111846 0.000000 9 H 2.127483 1.079917 2.478758 0.000000 10 H 2.134262 1.081143 3.097158 1.804684 0.000000 11 C 3.215018 2.936457 3.854068 3.405758 2.838191 12 H 3.031942 2.916968 3.374803 3.181714 3.195188 13 H 3.689669 3.005992 4.401043 3.286294 2.670742 14 C 3.505065 3.553057 4.242556 4.297244 3.320865 15 H 4.161616 4.079570 5.034759 4.884098 3.575516 16 H 3.589893 4.011682 4.165526 4.810427 3.980492 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823082 2.6637378 1.8766630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162811859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737574475947E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367476 0.000007646 0.000422178 2 1 0.000134988 0.000002277 0.000049426 3 1 0.000123887 0.000000801 0.000043088 4 6 0.000922317 -0.000002932 0.000145843 5 1 0.000058200 0.000000500 0.000002370 6 6 0.000922442 0.000004751 0.000145906 7 6 0.001367815 -0.000004915 0.000422286 8 1 0.000058219 -0.000000387 0.000002378 9 1 0.000135039 -0.000002011 0.000049440 10 1 0.000123912 -0.000000551 0.000043096 11 6 -0.002231398 0.000003832 -0.000571077 12 1 -0.000144917 -0.000002931 -0.000021214 13 1 -0.000230747 -0.000002383 -0.000070710 14 6 -0.002231519 -0.000008266 -0.000571081 15 1 -0.000230771 0.000001935 -0.000070712 16 1 -0.000144943 0.000002633 -0.000021217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231519 RMS 0.000589754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393657 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00941 # 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 0.714777 -1.506057 0.650071 2 1 0 0.732586 -2.585102 0.610309 3 1 0 0.167458 -1.119264 1.498387 4 6 0 1.310759 -0.732784 -0.261780 5 1 0 1.852256 -1.182639 -1.099619 6 6 0 1.309292 0.735300 -0.261737 7 6 0 0.711815 1.507326 0.650191 8 1 0 1.849847 1.186285 -1.099576 9 1 0 0.727466 2.586408 0.610493 10 1 0 0.165313 1.119391 1.498512 11 6 0 -1.931031 0.662108 -0.405048 12 1 0 -1.543788 1.257171 -1.221224 13 1 0 -2.312720 1.259954 0.410576 14 6 0 -1.929738 -0.665715 -0.405055 15 1 0 -2.310261 -1.264314 0.410561 16 1 0 -1.541334 -1.260014 -1.221238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478794 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800219 1.468084 2.162254 7 C 3.013384 4.092675 2.813314 2.491690 3.405636 8 H 3.405635 4.288979 3.859456 2.162254 2.368925 9 H 4.092675 5.171512 3.851489 3.481109 4.288979 10 H 2.813314 3.851489 2.238656 2.800219 3.859456 11 C 3.579737 4.320900 3.346641 3.532060 4.266003 12 H 4.029676 4.826951 3.996510 3.609555 4.183369 13 H 4.107786 4.908995 3.604898 4.189590 5.059048 14 C 2.968657 3.435546 2.868280 3.244355 3.879833 15 H 3.044119 3.323146 2.709889 3.721068 4.428754 16 H 2.941492 3.206421 3.214987 3.054990 3.396650 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 1.094332 2.111841 0.000000 9 H 2.127418 1.079925 2.478794 0.000000 10 H 2.134172 1.081113 3.097127 1.804642 0.000000 11 C 3.244317 2.968596 3.879713 3.435384 2.868329 12 H 3.055001 2.941516 3.396554 3.206345 3.215117 13 H 3.721053 3.044079 4.428651 3.322977 2.709984 14 C 3.531954 3.579589 4.265856 4.320691 3.346552 15 H 4.189463 4.107597 5.058898 4.908749 3.604740 16 H 3.609430 4.029529 4.183215 4.826764 3.996405 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 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): 3.9803852 2.6155538 1.8531894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275248740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734513478188E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124824 0.000018170 0.000323684 2 1 0.000107857 0.000002618 0.000037838 3 1 0.000100693 0.000002700 0.000032295 4 6 0.000838220 -0.000000545 0.000133951 5 1 0.000058151 -0.000000167 0.000005551 6 6 0.000838323 0.000002198 0.000133995 7 6 0.001125139 -0.000015920 0.000323776 8 1 0.000058161 0.000000279 0.000005555 9 1 0.000107901 -0.000002405 0.000037849 10 1 0.000100722 -0.000002495 0.000032304 11 6 -0.001906878 0.000005796 -0.000458960 12 1 -0.000119679 -0.000003910 -0.000010269 13 1 -0.000203365 -0.000003281 -0.000064166 14 6 -0.001906978 -0.000009588 -0.000458964 15 1 -0.000203387 0.000002886 -0.000064169 16 1 -0.000119704 0.000003663 -0.000010272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906978 RMS 0.000501083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828643 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27070 # 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 0.726630 -1.505823 0.653370 2 1 0 0.745896 -2.584894 0.614842 3 1 0 0.179511 -1.118862 1.501712 4 6 0 1.319988 -0.732793 -0.260288 5 1 0 1.860276 -1.182701 -1.098881 6 6 0 1.318522 0.735328 -0.260244 7 6 0 0.723671 1.507116 0.653491 8 1 0 1.857869 1.186363 -1.098838 9 1 0 0.740781 2.586226 0.615027 10 1 0 0.177370 1.119014 1.501839 11 6 0 -1.951523 0.662057 -0.409797 12 1 0 -1.557818 1.257200 -1.222828 13 1 0 -2.339121 1.259872 0.403078 14 6 0 -1.950230 -0.665706 -0.409805 15 1 0 -2.336664 -1.264284 0.403063 16 1 0 -1.555366 -1.260072 -1.222843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478877 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799974 1.468122 2.162324 7 C 3.012941 4.092254 2.812713 2.491542 3.405554 8 H 3.405554 4.289005 3.859250 2.162324 2.369066 9 H 4.092253 5.171123 3.850833 3.481027 4.289005 10 H 2.812713 3.850834 2.237877 2.799974 3.859250 11 C 3.605902 4.343805 3.371475 3.559599 4.290429 12 H 4.046371 4.842088 4.010873 3.628818 4.201410 13 H 4.136489 4.934005 3.634402 4.218986 5.084976 14 C 3.000286 3.464431 2.897420 3.274322 3.906670 15 H 3.082980 3.360214 2.749421 3.754147 4.458341 16 H 2.964468 3.229248 3.233100 3.077693 3.418767 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 1.094334 2.111858 0.000000 9 H 2.127372 1.079931 2.478878 0.000000 10 H 2.134099 1.081093 3.097116 1.804600 0.000000 11 C 3.274283 3.000228 3.906550 3.464273 2.897472 12 H 3.077702 2.964494 3.418670 3.229176 3.233231 13 H 3.754131 3.082942 4.458237 3.360049 2.749517 14 C 3.559495 3.605760 4.290285 4.343603 3.371393 15 H 4.218864 4.136306 5.084829 4.933764 3.634252 16 H 3.628698 4.046229 4.201261 4.841907 4.010774 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794069 2.5684374 1.8298814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435209679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913458498E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921177 0.000018426 0.000241085 2 1 0.000086458 0.000002304 0.000028123 3 1 0.000080236 0.000002888 0.000022898 4 6 0.000757528 0.000001178 0.000123721 5 1 0.000057538 -0.000000394 0.000008032 6 6 0.000757607 0.000000315 0.000123746 7 6 0.000921461 -0.000016580 0.000241167 8 1 0.000057542 0.000000505 0.000008032 9 1 0.000086495 -0.000002133 0.000028132 10 1 0.000080266 -0.000002724 0.000022908 11 6 -0.001626252 0.000008309 -0.000364465 12 1 -0.000097468 -0.000005368 0.000000803 13 1 -0.000179371 -0.000004681 -0.000060256 14 6 -0.001626330 -0.000011543 -0.000364467 15 1 -0.000179393 0.000004333 -0.000060259 16 1 -0.000097493 0.000005165 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626330 RMS 0.000425159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978499 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53200 # 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 0.738051 -1.505567 0.656196 2 1 0 0.758490 -2.584661 0.618736 3 1 0 0.190663 -1.118425 1.504264 4 6 0 1.329777 -0.732798 -0.258646 5 1 0 1.869533 -1.182776 -1.097544 6 6 0 1.328312 0.735352 -0.258602 7 6 0 0.735096 1.506884 0.656319 8 1 0 1.867126 1.186456 -1.097501 9 1 0 0.753380 2.586018 0.618923 10 1 0 0.188527 1.118600 1.504393 11 6 0 -1.972084 0.662011 -0.414206 12 1 0 -1.570754 1.257219 -1.223473 13 1 0 -2.366933 1.259792 0.395224 14 6 0 -1.970793 -0.665700 -0.414214 15 1 0 -2.364479 -1.264258 0.395209 16 1 0 -1.568304 -1.260117 -1.223488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127337 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799720 1.468150 2.162396 7 C 3.012453 4.091784 2.812057 2.491381 3.405474 8 H 3.405474 4.289040 3.859040 2.162396 2.369233 9 H 4.091784 5.170682 3.850115 3.480934 4.289040 10 H 2.812057 3.850115 2.237026 2.799719 3.859040 11 C 3.631665 4.366221 3.395285 3.587754 4.316042 12 H 4.061616 4.855837 4.023286 3.647483 4.219598 13 H 4.166083 4.959642 3.664312 4.250132 5.112939 14 C 3.031335 3.492618 2.925306 3.304915 3.934770 15 H 3.122825 3.397994 2.789269 3.789129 4.490190 16 H 2.985420 3.249950 3.248796 3.099655 3.441013 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 1.094334 2.111883 0.000000 9 H 2.127338 1.079937 2.478975 0.000000 10 H 2.134043 1.081079 3.097120 1.804559 0.000000 11 C 3.304876 3.031280 3.934650 3.492466 2.925361 12 H 3.099662 2.985447 3.440914 3.249881 3.248929 13 H 3.789111 3.122788 4.490085 3.397833 2.789367 14 C 3.587653 3.631528 4.315899 4.366024 3.395209 15 H 4.250013 4.165906 5.112794 4.959407 3.664170 16 H 3.647367 4.061480 4.219452 4.855662 4.023193 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792762 2.5224779 1.8067420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645042258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729705689554E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750609 0.000014293 0.000172459 2 1 0.000069402 0.000001743 0.000020151 3 1 0.000062554 0.000002291 0.000014761 4 6 0.000682076 0.000002266 0.000114356 5 1 0.000056383 -0.000000381 0.000009998 6 6 0.000682128 -0.000000923 0.000114363 7 6 0.000750862 -0.000012784 0.000172537 8 1 0.000056380 0.000000489 0.000009993 9 1 0.000069430 -0.000001605 0.000020157 10 1 0.000062586 -0.000002161 0.000014775 11 6 -0.001384620 0.000011870 -0.000285081 12 1 -0.000078375 -0.000007615 0.000012760 13 1 -0.000158155 -0.000006907 -0.000059451 14 6 -0.001384677 -0.000014627 -0.000285081 15 1 -0.000158179 0.000006602 -0.000059454 16 1 -0.000078401 0.000007450 0.000012756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384677 RMS 0.000360451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563064 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79328 # 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 0.748988 -1.505334 0.658494 2 1 0 0.770403 -2.584446 0.621942 3 1 0 0.200712 -1.118036 1.505907 4 6 0 1.340123 -0.732799 -0.256847 5 1 0 1.880134 -1.182842 -1.095548 6 6 0 1.338659 0.735373 -0.256804 7 6 0 0.746037 1.506672 0.658618 8 1 0 1.877725 1.186542 -1.095507 9 1 0 0.765298 2.585828 0.622130 10 1 0 0.198582 1.118232 1.506039 11 6 0 -1.992666 0.661968 -0.418225 12 1 0 -1.582165 1.257227 -1.222876 13 1 0 -2.396454 1.259715 0.386845 14 6 0 -1.991376 -0.665698 -0.418233 15 1 0 -2.394003 -1.264239 0.386829 16 1 0 -1.579718 -1.260149 -1.222891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480848 2.799500 1.468172 2.162460 7 C 3.012007 4.091355 2.811472 2.491234 3.405402 8 H 3.405402 4.289073 3.858861 2.162460 2.369385 9 H 4.091355 5.170276 3.849471 3.480848 4.289073 10 H 2.811472 3.849471 2.236269 2.799500 3.858861 11 C 3.656937 4.388132 3.417837 3.616476 4.342888 12 H 4.074993 4.867893 4.033210 3.665130 4.237648 13 H 4.196796 4.986164 3.694763 4.283277 5.143227 14 C 3.061687 3.520083 2.951639 3.336081 3.964188 15 H 3.163909 3.436814 2.829532 3.826283 4.524634 16 H 3.003764 3.268064 3.261359 3.120386 3.463058 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 1.094335 2.111908 0.000000 9 H 2.127310 1.079944 2.479066 0.000000 10 H 2.134003 1.081071 3.097132 1.804522 0.000000 11 C 3.336041 3.061635 3.964066 3.519935 2.951700 12 H 3.120391 3.003792 3.462955 3.267998 3.261496 13 H 3.826263 3.163874 4.524526 3.436657 2.829633 14 C 3.616378 3.656806 4.342746 4.387941 3.417769 15 H 4.283161 4.196625 5.143084 4.985936 3.694630 16 H 3.665017 4.074863 4.237504 4.867724 4.033125 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799801 2.4777819 1.7838070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911888765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829313879E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608129 0.000009591 0.000115793 2 1 0.000055664 0.000001204 0.000013762 3 1 0.000047583 0.000001483 0.000007637 4 6 0.000612955 0.000002670 0.000105512 5 1 0.000054726 -0.000000239 0.000011687 6 6 0.000612981 -0.000001466 0.000105502 7 6 0.000608350 -0.000008363 0.000115865 8 1 0.000054717 0.000000344 0.000011678 9 1 0.000055687 -0.000001093 0.000013767 10 1 0.000047613 -0.000001384 0.000007653 11 6 -0.001177560 0.000017252 -0.000218541 12 1 -0.000062721 -0.000011147 0.000026707 13 1 -0.000138876 -0.000010466 -0.000062591 14 6 -0.001177593 -0.000019597 -0.000218539 15 1 -0.000138904 0.000010200 -0.000062594 16 1 -0.000062752 0.000011013 0.000026704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177593 RMS 0.000305637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011455165 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05454 # 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 0.759367 -1.505139 0.660205 2 1 0 0.781623 -2.584268 0.624422 3 1 0 0.209442 -1.117729 1.506495 4 6 0 1.351020 -0.732797 -0.254895 5 1 0 1.892178 -1.182891 -1.092833 6 6 0 1.349557 0.735392 -0.254852 7 6 0 0.756419 1.506499 0.660330 8 1 0 1.889767 1.186614 -1.092794 9 1 0 0.776522 2.585672 0.624610 10 1 0 0.207320 1.117942 1.506630 11 6 0 -2.013193 0.661928 -0.421791 12 1 0 -1.591514 1.257223 -1.220671 13 1 0 -2.428043 1.259642 0.377708 14 6 0 -2.011904 -0.665700 -0.421799 15 1 0 -2.425593 -1.264227 0.377693 16 1 0 -1.589069 -1.260164 -1.220686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804490 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 C 3.011639 4.091002 2.811005 2.491110 3.405340 8 H 3.405340 4.289098 3.858729 2.162512 2.369506 9 H 4.091002 5.169943 3.848958 3.480777 4.289098 10 H 2.811005 3.848958 2.235672 2.799332 3.858729 11 C 3.681574 4.409462 3.438834 3.645689 4.370993 12 H 4.085949 4.877827 4.039960 3.681223 4.255185 13 H 4.228877 5.013828 3.725907 4.318717 5.176173 14 C 3.091171 3.546728 2.976077 3.367733 3.994951 15 H 3.206528 3.477013 2.870378 3.865928 4.562040 16 H 3.018760 3.282964 3.269931 3.139266 3.484451 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 1.094338 2.111930 0.000000 9 H 2.127289 1.079951 2.479144 0.000000 10 H 2.133980 1.081069 3.097152 1.804489 0.000000 11 C 3.367692 3.091123 3.994826 3.546584 2.976145 12 H 3.139269 3.018790 3.484344 3.282900 3.270072 13 H 3.865906 3.206495 4.561928 3.476860 2.870484 14 C 3.645593 3.681449 4.370851 4.409276 3.438775 15 H 4.318605 4.228713 5.176030 5.013605 3.725784 16 H 3.681114 4.085824 4.255041 4.877663 4.039883 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124278 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815880 2.4344916 1.7611488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248691092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230138050E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=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=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489656 0.000006290 0.000068972 2 1 0.000044522 0.000000824 0.000008735 3 1 0.000035211 0.000000716 0.000001205 4 6 0.000550641 0.000002258 0.000097322 5 1 0.000052601 -0.000000003 0.000013374 6 6 0.000550642 -0.000001181 0.000097293 7 6 0.000489856 -0.000005296 0.000069046 8 1 0.000052588 0.000000104 0.000013359 9 1 0.000044540 -0.000000734 0.000008737 10 1 0.000035241 -0.000000643 0.000001226 11 6 -0.001001160 0.000025619 -0.000162847 12 1 -0.000051216 -0.000016730 0.000044262 13 1 -0.000120329 -0.000016142 -0.000071046 14 6 -0.001001169 -0.000027614 -0.000162845 15 1 -0.000120367 0.000015913 -0.000071050 16 1 -0.000051256 0.000016618 0.000044258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001169 RMS 0.000259631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020486511 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31578 # 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 0.769091 -1.504985 0.661264 2 1 0 0.792097 -2.584128 0.626143 3 1 0 0.216635 -1.117501 1.505876 4 6 0 1.362448 -0.732792 -0.252801 5 1 0 1.905740 -1.182921 -1.089345 6 6 0 1.360984 0.735409 -0.252758 7 6 0 0.766148 1.506364 0.661391 8 1 0 1.903324 1.186670 -1.089310 9 1 0 0.787000 2.585553 0.626331 10 1 0 0.214521 1.117730 1.506016 11 6 0 -2.033552 0.661892 -0.424833 12 1 0 -1.598159 1.257204 -1.216393 13 1 0 -2.462087 1.259575 0.367506 14 6 0 -2.032265 -0.665703 -0.424841 15 1 0 -2.459640 -1.264227 0.367491 16 1 0 -1.595716 -1.260161 -1.216408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133971 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480723 2.799215 1.468202 2.162551 7 C 3.011351 4.090727 2.810656 2.491012 3.405291 8 H 3.405291 4.289117 3.858642 2.162552 2.369593 9 H 4.090727 5.169684 3.848574 3.480722 4.289117 10 H 2.810656 3.848574 2.235232 2.799215 3.858642 11 C 3.705371 4.430067 3.457921 3.675263 4.400334 12 H 4.093796 4.885089 4.042703 3.695104 4.271729 13 H 4.262582 5.042883 3.757915 4.356763 5.212113 14 C 3.119554 3.572386 2.998223 3.399732 4.027029 15 H 3.250996 3.518925 2.912026 3.908394 4.602774 16 H 3.029506 3.293863 3.273500 3.155534 3.504613 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 1.094344 2.111949 0.000000 9 H 2.127273 1.079960 2.479210 0.000000 10 H 2.133971 1.081074 3.097181 1.804462 0.000000 11 C 3.399690 3.119510 4.026900 3.572245 2.998300 12 H 3.155533 3.029538 3.504498 3.293801 3.273649 13 H 3.908370 3.250966 4.602657 3.518775 2.912140 14 C 3.675169 3.705252 4.400190 4.429886 3.457874 15 H 4.356653 4.262425 5.211969 5.042666 3.757805 16 H 3.694997 4.093678 4.271583 4.884931 4.042638 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842323 2.3928042 1.7388812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674908083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859450482E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391902 0.000005107 0.000029933 2 1 0.000035469 0.000000639 0.000004813 3 1 0.000025316 0.000000027 -0.000004873 4 6 0.000495201 0.000000886 0.000090217 5 1 0.000050025 0.000000351 0.000015350 6 6 0.000495180 0.000000076 0.000090171 7 6 0.000392083 -0.000004302 0.000030008 8 1 0.000050010 -0.000000253 0.000015327 9 1 0.000035483 -0.000000566 0.000004814 10 1 0.000025344 0.000000026 -0.000004845 11 6 -0.000852038 0.000038671 -0.000116275 12 1 -0.000045146 -0.000025491 0.000067642 13 1 -0.000100782 -0.000025071 -0.000086822 14 6 -0.000852011 -0.000040370 -0.000116271 15 1 -0.000100835 0.000024881 -0.000086826 16 1 -0.000045200 0.000025390 0.000067638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852038 RMS 0.000221663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036667227 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57699 # 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 0.778046 -1.504865 0.661608 2 1 0 0.801740 -2.584021 0.627076 3 1 0 0.222074 -1.117337 1.503906 4 6 0 1.374354 -0.732785 -0.250583 5 1 0 1.920846 -1.182936 -1.085040 6 6 0 1.372889 0.735426 -0.250542 7 6 0 0.775108 1.506262 0.661737 8 1 0 1.918423 1.186714 -1.085011 9 1 0 0.796646 2.585466 0.627264 10 1 0 0.219971 1.117578 1.504052 11 6 0 -2.053582 0.661858 -0.427271 12 1 0 -1.601394 1.257171 -1.209483 13 1 0 -2.498949 1.259515 0.355849 14 6 0 -2.052296 -0.665709 -0.427279 15 1 0 -2.496503 -1.264238 0.355833 16 1 0 -1.598954 -1.260135 -1.209498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804441 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094353 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 C 3.011129 4.090517 2.810403 2.490935 3.405251 8 H 3.405251 4.289134 3.858593 2.162581 2.369652 9 H 4.090517 5.169489 3.848295 3.480682 4.289134 10 H 2.810403 3.848295 2.234916 2.799141 3.858593 11 C 3.728064 4.449746 3.474707 3.704996 4.430802 12 H 4.097750 4.889044 4.040520 3.706007 4.286698 13 H 4.298136 5.073546 3.790966 4.397669 5.251315 14 C 3.146537 3.596818 3.017648 3.431858 4.060299 15 H 3.297586 3.562837 2.954710 3.953950 4.647117 16 H 3.034973 3.299849 3.270947 3.168308 3.522845 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 1.094353 2.111968 0.000000 9 H 2.127263 1.079969 2.479270 0.000000 10 H 2.133978 1.081086 3.097220 1.804440 0.000000 11 C 3.431815 3.146497 4.060163 3.596681 3.017737 12 H 3.168303 3.035007 3.522722 3.299789 3.271106 13 H 3.953923 3.297559 4.646993 3.562689 2.954834 14 C 3.704903 3.727952 4.430654 4.449569 3.474673 15 H 4.397561 4.297986 5.251169 5.073335 3.790869 16 H 3.705902 4.097639 4.286550 4.888889 4.040466 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125858 3.099829 2.523754 1.081120 0.000000 16 H 2.124294 2.517307 3.099829 1.082002 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880804 2.3529887 1.7171627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216840053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672932419E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312217 0.000006124 -0.000003166 2 1 0.000028142 0.000000641 0.000001750 3 1 0.000017780 -0.000000651 -0.000010906 4 6 0.000446470 -0.000001623 0.000084717 5 1 0.000046995 0.000000863 0.000017870 6 6 0.000446423 0.000002481 0.000084650 7 6 0.000312392 -0.000005471 -0.000003085 8 1 0.000046979 -0.000000770 0.000017838 9 1 0.000028152 -0.000000582 0.000001749 10 1 0.000017806 0.000000686 -0.000010869 11 6 -0.000727289 0.000058568 -0.000077380 12 1 -0.000046506 -0.000038869 0.000099495 13 1 -0.000077841 -0.000038710 -0.000112387 14 6 -0.000727216 -0.000060018 -0.000077375 15 1 -0.000077919 0.000038565 -0.000112391 16 1 -0.000046585 0.000038765 0.000099490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727289 RMS 0.000191484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064412240 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83816 # 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 0.786110 -1.504771 0.661185 2 1 0 0.810453 -2.583939 0.627197 3 1 0 0.225589 -1.117219 1.500477 4 6 0 1.386638 -0.732776 -0.248270 5 1 0 1.937428 -1.182940 -1.079905 6 6 0 1.385171 0.735441 -0.248230 7 6 0 0.783177 1.506185 0.661316 8 1 0 1.934995 1.186749 -1.079884 9 1 0 0.805362 2.585402 0.627385 10 1 0 0.223500 1.117469 1.500633 11 6 0 -2.073071 0.661826 -0.429028 12 1 0 -1.600556 1.257118 -1.199327 13 1 0 -2.538844 1.259461 0.342280 14 6 0 -2.071786 -0.665717 -0.429036 15 1 0 -2.536401 -1.264262 0.342264 16 1 0 -1.598118 -1.260084 -1.199341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111990 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 C 3.010957 4.090357 2.810222 2.490875 3.405222 8 H 3.405222 4.289150 3.858575 2.162604 2.369690 9 H 4.090357 5.169343 3.848094 3.480655 4.289150 10 H 2.810222 3.848094 2.234690 2.799100 3.858576 11 C 3.749350 4.468257 3.488816 3.734593 4.462164 12 H 4.097037 4.889057 4.032521 3.713155 4.299474 13 H 4.335666 5.105947 3.825196 4.441528 5.293859 14 C 3.171776 3.619739 3.033943 3.463794 4.094502 15 H 3.346436 3.608901 2.998611 4.002680 4.695138 16 H 3.034135 3.300008 3.261187 3.176690 3.538404 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 1.094364 2.111989 0.000000 9 H 2.127260 1.079978 2.479328 0.000000 10 H 2.133998 1.081107 3.097270 1.804425 0.000000 11 C 3.463748 3.171742 4.094356 3.619604 3.034047 12 H 3.176681 3.034173 3.538268 3.299948 3.261359 13 H 4.002649 3.346413 4.695005 3.608755 2.998748 14 C 3.734500 3.749245 4.462009 4.468084 3.488798 15 H 4.441422 4.335524 5.293708 5.105740 3.825116 16 H 3.713051 4.096932 4.299320 4.888906 4.032482 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124312 2.517203 3.099946 1.082129 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932981 2.3153772 1.6961924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906447257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629908043E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248413 0.000009131 -0.000031713 2 1 0.000022266 0.000000799 -0.000000656 3 1 0.000012447 -0.000001375 -0.000017065 4 6 0.000404188 -0.000005293 0.000081159 5 1 0.000043538 0.000001560 0.000021072 6 6 0.000404115 0.000006053 0.000081069 7 6 0.000248585 -0.000008594 -0.000031624 8 1 0.000043523 -0.000001469 0.000021023 9 1 0.000022274 -0.000000750 -0.000000661 10 1 0.000012469 0.000001397 -0.000017011 11 6 -0.000624405 0.000087388 -0.000045016 12 1 -0.000057823 -0.000058259 0.000142018 13 1 -0.000048634 -0.000058454 -0.000149794 14 6 -0.000624269 -0.000088634 -0.000045011 15 1 -0.000048749 0.000058368 -0.000149798 16 1 -0.000057938 0.000058132 0.000142011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624405 RMS 0.000169652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106098051 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09929 # 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 0.793186 -1.504697 0.659976 2 1 0 0.818155 -2.583878 0.626510 3 1 0 0.227111 -1.117137 1.495564 4 6 0 1.399148 -0.732767 -0.245894 5 1 0 1.955295 -1.182934 -1.073972 6 6 0 1.397678 0.735456 -0.245857 7 6 0 0.790258 1.506126 0.660109 8 1 0 1.952847 1.186778 -1.073963 9 1 0 0.813064 2.585356 0.626697 10 1 0 0.225039 1.117391 1.495732 11 6 0 -2.091782 0.661797 -0.430057 12 1 0 -1.595221 1.257046 -1.185353 13 1 0 -2.581704 1.259416 0.326331 14 6 0 -2.090497 -0.665725 -0.430065 15 1 0 -2.579262 -1.264300 0.326315 16 1 0 -1.592785 -1.260003 -1.185367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112014 2.479389 3.097332 1.094378 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162622 7 C 3.010825 4.090237 2.810094 2.490829 3.405201 8 H 3.405201 4.289169 3.858582 2.162622 2.369713 9 H 4.090237 5.169236 3.847951 3.480639 4.289169 10 H 2.810094 3.847951 2.234529 2.799085 3.858582 11 C 3.768940 4.485362 3.499984 3.763684 4.494050 12 H 4.091082 4.884662 4.018078 3.715937 4.309532 13 H 4.375103 5.140044 3.860641 4.488142 5.339501 14 C 3.194948 3.640868 3.046823 3.495145 4.129231 15 H 3.397430 3.657027 3.043769 4.054344 4.746539 16 H 3.026223 3.293657 3.243428 3.179977 3.550664 6 7 8 9 10 6 C 0.000000 7 C 1.335539 0.000000 8 H 1.094378 2.112014 0.000000 9 H 2.127264 1.079988 2.479389 0.000000 10 H 2.134031 1.081135 3.097332 1.804416 0.000000 11 C 3.495095 3.194919 4.129073 3.640733 3.046947 12 H 3.179961 3.026265 3.550511 3.293595 3.243619 13 H 4.054308 3.397411 4.746393 3.656882 3.043924 14 C 3.763590 3.768842 4.493885 4.485191 3.499986 15 H 4.488036 4.374968 5.339342 5.139840 3.860582 16 H 3.715832 4.090984 4.309368 4.884513 4.018057 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805088 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125932 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517050 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): 4.0000037 2.2803081 1.6761851 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776689013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693311432E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=9.40D-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 0.000198550 0.000013639 -0.000056457 2 1 0.000017628 0.000001066 -0.000002553 3 1 0.000009058 -0.000002156 -0.000023251 4 6 0.000368054 -0.000009902 0.000079511 5 1 0.000039766 0.000002408 0.000024839 6 6 0.000367948 0.000010571 0.000079387 7 6 0.000198731 -0.000013185 -0.000056350 8 1 0.000039756 -0.000002319 0.000024767 9 1 0.000017633 -0.000001025 -0.000002562 10 1 0.000009072 0.000002166 -0.000023176 11 6 -0.000541093 0.000125813 -0.000018338 12 1 -0.000081238 -0.000084115 0.000195113 13 1 -0.000010710 -0.000084751 -0.000198849 14 6 -0.000540879 -0.000126892 -0.000018332 15 1 -0.000010875 0.000084740 -0.000198854 16 1 -0.000081401 0.000083942 0.000195106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541093 RMS 0.000157501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169580162 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36040 # 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 0.799241 -1.504640 0.658018 2 1 0 0.824820 -2.583833 0.625063 3 1 0 0.226734 -1.117081 1.489260 4 6 0 1.411699 -0.732757 -0.243491 5 1 0 1.974126 -1.182922 -1.067338 6 6 0 1.410224 0.735471 -0.243458 7 6 0 0.796319 1.506082 0.658155 8 1 0 1.971659 1.186801 -1.067344 9 1 0 0.819729 2.585325 0.625247 10 1 0 0.224684 1.117337 1.489442 11 6 0 -2.109510 0.661770 -0.430362 12 1 0 -1.585424 1.256951 -1.167177 13 1 0 -2.627071 1.259378 0.307609 14 6 0 -2.108226 -0.665733 -0.430370 15 1 0 -2.624631 -1.264350 0.307593 16 1 0 -1.582990 -1.259891 -1.167191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112040 2.479451 3.097403 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 C 3.010724 4.090148 2.810008 2.490795 3.405186 8 H 3.405187 4.289191 3.858608 2.162636 2.369724 9 H 4.090148 5.169161 3.847853 3.480633 4.289191 10 H 2.810008 3.847853 2.234419 2.799091 3.858609 11 C 3.786653 4.500906 3.508175 3.791904 4.526003 12 H 4.079749 4.875758 3.997073 3.714145 4.316635 13 H 4.416129 5.175577 3.897186 4.536956 5.387608 14 C 3.215854 3.660028 3.056261 3.525519 4.163989 15 H 3.450136 3.706823 3.090033 4.108314 4.800587 16 H 3.011033 3.280632 3.217487 3.177932 3.559349 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 1.094393 2.112039 0.000000 9 H 2.127274 1.079999 2.479451 0.000000 10 H 2.134074 1.081170 3.097403 1.804412 0.000000 11 C 3.525463 3.215832 4.163813 3.659893 3.056411 12 H 3.177909 3.011080 3.559174 3.280567 3.217702 13 H 4.108273 3.450122 4.800425 3.706678 3.090212 14 C 3.791807 3.786562 4.525824 4.500737 3.508203 15 H 4.536849 4.416004 5.387437 5.175377 3.897152 16 H 3.714039 4.079658 4.316456 4.875611 3.997074 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805555 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523729 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 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): 4.0082203 2.2480107 1.6573133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852397476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830660528E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160770 0.000018804 -0.000077386 2 1 0.000014053 0.000001374 -0.000004037 3 1 0.000007201 -0.000002924 -0.000029023 4 6 0.000337711 -0.000014854 0.000079256 5 1 0.000035928 0.000003305 0.000028740 6 6 0.000337564 0.000015440 0.000079089 7 6 0.000160963 -0.000018406 -0.000077257 8 1 0.000035919 -0.000003216 0.000028635 9 1 0.000014054 -0.000001339 -0.000004051 10 1 0.000007212 0.000002924 -0.000028914 11 6 -0.000475116 0.000171524 0.000003207 12 1 -0.000116879 -0.000114875 0.000254436 13 1 0.000036382 -0.000116022 -0.000255161 14 6 -0.000474817 -0.000172473 0.000003208 15 1 0.000036159 0.000116105 -0.000255168 16 1 -0.000117101 0.000114631 0.000254427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475116 RMS 0.000155806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248308012 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62152 # 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 0.804344 -1.504598 0.655414 2 1 0 0.830519 -2.583803 0.622960 3 1 0 0.224740 -1.117049 1.481780 4 6 0 1.424117 -0.732748 -0.241094 5 1 0 1.993534 -1.182905 -1.060150 6 6 0 1.422636 0.735485 -0.241066 7 6 0 0.801429 1.506050 0.655554 8 1 0 1.991037 1.186821 -1.060179 9 1 0 0.825425 2.585307 0.623139 10 1 0 0.222721 1.117303 1.481985 11 6 0 -2.126164 0.661746 -0.430014 12 1 0 -1.571784 1.256834 -1.144725 13 1 0 -2.674136 1.259348 0.285894 14 6 0 -2.124881 -0.665742 -0.430023 15 1 0 -2.671698 -1.264411 0.285878 16 1 0 -1.569352 -1.259749 -1.144740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081210 1.804413 0.000000 4 C 1.335514 2.127287 2.134124 0.000000 5 H 2.112065 2.479511 3.097479 1.094408 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 C 3.010649 4.090086 2.809959 2.490770 3.405177 8 H 3.405177 4.289215 3.858650 2.162647 2.369727 9 H 4.090086 5.169112 3.847795 3.480635 4.289214 10 H 2.809959 3.847795 2.234353 2.799114 3.858650 11 C 3.802509 4.514899 3.513662 3.819005 4.557600 12 H 4.063494 4.862742 3.970056 3.708154 4.320992 13 H 4.458224 5.212104 3.934576 4.587138 5.437239 14 C 3.234534 3.677243 3.062579 3.554655 4.198317 15 H 3.503871 3.757651 3.137077 4.163661 4.856215 16 H 2.989136 3.261481 3.183982 3.170988 3.564719 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 1.094408 2.112065 0.000000 9 H 2.127287 1.080010 2.479511 0.000000 10 H 2.134124 1.081210 3.097478 1.804412 0.000000 11 C 3.554592 3.234518 4.198114 3.677105 3.062766 12 H 3.170955 2.989189 3.564512 3.261410 3.184230 13 H 4.163611 3.503863 4.856028 3.757503 3.137290 14 C 3.818904 3.802427 4.557398 4.514729 3.513724 15 H 4.587029 4.458108 5.437050 5.211904 3.934577 16 H 3.708043 4.063411 4.320791 4.862593 3.970087 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806061 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126074 3.100502 2.523761 1.081632 0.000000 16 H 2.124386 2.516585 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): 4.0178466 2.2184765 1.6396377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139595592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015891028E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-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 0.000133279 0.000023592 -0.000093891 2 1 0.000011385 0.000001650 -0.000005165 3 1 0.000006401 -0.000003574 -0.000033719 4 6 0.000312644 -0.000019355 0.000079560 5 1 0.000032316 0.000004104 0.000032134 6 6 0.000312452 0.000019849 0.000079330 7 6 0.000133487 -0.000023214 -0.000093730 8 1 0.000032323 -0.000004005 0.000031980 9 1 0.000011386 -0.000001616 -0.000005185 10 1 0.000006391 0.000003559 -0.000033561 11 6 -0.000424211 0.000218894 0.000019876 12 1 -0.000161636 -0.000146725 0.000311467 13 1 0.000089904 -0.000148459 -0.000310206 14 6 -0.000423824 -0.000219739 0.000019874 15 1 0.000089620 0.000148651 -0.000310216 16 1 -0.000161917 0.000146389 0.000311453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424211 RMS 0.000162565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333141545 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88268 # 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 0.808670 -1.504568 0.652312 2 1 0 0.835421 -2.583786 0.620345 3 1 0 0.221570 -1.117040 1.473435 4 6 0 1.436295 -0.732739 -0.238719 5 1 0 2.013148 -1.182885 -1.052582 6 6 0 1.434806 0.735500 -0.238699 7 6 0 0.805763 1.506029 0.652458 8 1 0 2.010615 1.186838 -1.052641 9 1 0 0.830322 2.585301 0.620518 10 1 0 0.219588 1.117290 1.473667 11 6 0 -2.141820 0.661722 -0.429147 12 1 0 -1.555434 1.256697 -1.118280 13 1 0 -2.721918 1.259325 0.261193 14 6 0 -2.140539 -0.665750 -0.429156 15 1 0 -2.719483 -1.264481 0.261175 16 1 0 -1.553005 -1.259582 -1.118297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081252 1.804416 0.000000 4 C 1.335504 2.127303 2.134179 0.000000 5 H 2.112087 2.479567 3.097556 1.094424 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 C 3.010598 4.090049 2.809943 2.490753 3.405172 8 H 3.405172 4.289238 3.858704 2.162657 2.369723 9 H 4.090049 5.169089 3.847775 3.480643 4.289238 10 H 2.809943 3.847775 2.234331 2.799152 3.858704 11 C 3.816773 4.527552 3.517020 3.844957 4.588574 12 H 4.043336 4.846474 3.938192 3.698908 4.323268 13 H 4.500792 5.249110 3.972502 4.637777 5.487372 14 C 3.251311 3.692784 3.066444 3.582527 4.231927 15 H 3.557878 3.808794 3.184511 4.219377 4.912272 16 H 2.961855 3.237433 3.144282 3.160244 3.567583 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 1.094423 2.112087 0.000000 9 H 2.127303 1.080023 2.479567 0.000000 10 H 2.134178 1.081252 3.097555 1.804415 0.000000 11 C 3.582453 3.251303 4.231691 3.692639 3.066674 12 H 3.160196 2.961913 3.567337 3.237351 3.144571 13 H 4.219317 3.557877 4.912055 3.808640 3.184765 14 C 3.844849 3.816702 4.588343 4.527379 3.517125 15 H 4.637663 4.500688 5.487158 5.248911 3.972544 16 H 3.698792 4.043262 4.323039 4.846324 3.938259 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 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): 4.0286637 2.1913922 1.6230628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619111132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231336749E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114520 0.000027127 -0.000105143 2 1 0.000009521 0.000001833 -0.000005941 3 1 0.000006218 -0.000004001 -0.000036749 4 6 0.000292014 -0.000022701 0.000079581 5 1 0.000029171 0.000004672 0.000034443 6 6 0.000291778 0.000023119 0.000079287 7 6 0.000114747 -0.000026757 -0.000104949 8 1 0.000029187 -0.000004566 0.000034243 9 1 0.000009519 -0.000001799 -0.000005969 10 1 0.000006196 0.000003976 -0.000036547 11 6 -0.000386128 0.000260901 0.000031715 12 1 -0.000209695 -0.000174895 0.000356571 13 1 0.000144492 -0.000177319 -0.000354391 14 6 -0.000385672 -0.000261669 0.000031707 15 1 0.000144156 0.000177622 -0.000354407 16 1 -0.000210025 0.000174458 0.000356549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386128 RMS 0.000173003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420182093 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 0.808620 -1.504565 0.652365 2 1 0 0.835343 -2.583785 0.620386 3 1 0 0.221854 -1.117038 1.473677 4 6 0 1.435929 -0.732740 -0.238844 5 1 0 2.012474 -1.182888 -1.052875 6 6 0 1.434440 0.735500 -0.238824 7 6 0 0.805713 1.506027 0.652510 8 1 0 2.009942 1.186839 -1.052933 9 1 0 0.830245 2.585299 0.620559 10 1 0 0.219870 1.117288 1.473908 11 6 0 -2.141430 0.661724 -0.429083 12 1 0 -1.554083 1.256677 -1.116217 13 1 0 -2.722491 1.259316 0.259245 14 6 0 -2.140149 -0.665751 -0.429092 15 1 0 -2.720056 -1.264472 0.259227 16 1 0 -1.551655 -1.259560 -1.116234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804389 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097437 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 C 3.010594 4.090045 2.809924 2.490735 3.405124 8 H 3.405124 4.289205 3.858609 2.162641 2.369728 9 H 4.090045 5.169086 3.847759 3.480634 4.289205 10 H 2.809924 3.847758 2.234326 2.799093 3.858609 11 C 3.816429 4.527238 3.517044 3.844245 4.587660 12 H 4.041622 4.845028 3.936499 3.696990 4.321553 13 H 4.501369 5.249574 3.973798 4.637762 5.486885 14 C 3.250907 3.692399 3.066471 3.581762 4.230936 15 H 3.558617 3.809447 3.186135 4.219363 4.911732 16 H 2.959538 3.235302 3.142178 3.158007 3.565517 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 1.094387 2.112009 0.000000 9 H 2.127286 1.080024 2.479506 0.000000 10 H 2.134102 1.081215 3.097437 1.804389 0.000000 11 C 3.581688 3.250899 4.230701 3.692254 3.066701 12 H 3.157960 2.959596 3.565271 3.235220 3.142465 13 H 4.219304 3.558616 4.911516 3.809293 3.186388 14 C 3.844137 3.816357 4.587431 4.527066 3.517147 15 H 4.637648 4.501265 5.486673 5.249375 3.973839 16 H 3.696873 4.041548 4.321325 4.844877 3.936565 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288698 2.1921690 1.6234583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732185422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216487753E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103801 0.000000647 -0.000083797 2 1 0.000009905 0.000000023 -0.000006027 3 1 -0.000007374 -0.000000025 -0.000018494 4 6 0.000306632 0.000000169 0.000059640 5 1 0.000041789 0.000000059 0.000016410 6 6 0.000306379 0.000000423 0.000059427 7 6 0.000104019 -0.000000421 -0.000083663 8 1 0.000041701 0.000000020 0.000016339 9 1 0.000009891 -0.000000002 -0.000006042 10 1 -0.000007286 0.000000015 -0.000018428 11 6 -0.000389067 -0.000000068 0.000027742 12 1 0.000037611 -0.000000735 0.000063637 13 1 -0.000103248 -0.000000459 -0.000059044 14 6 -0.000389103 -0.000000708 0.000027717 15 1 -0.000103254 0.000000259 -0.000059049 16 1 0.000037603 0.000000805 0.000063632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389103 RMS 0.000109850 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 = 0.0007625580 Magnitude of analytic gradient = 0.0007610603 Magnitude of difference = 0.0000048472 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693016834 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14389 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812495 -1.504549 0.648887 2 1 0 0.839793 -2.583781 0.617382 3 1 0 0.217767 -1.117055 1.464574 4 6 0 1.448218 -0.732731 -0.236381 5 1 0 2.032688 -1.182863 -1.044820 6 6 0 1.446717 0.735515 -0.236371 7 6 0 0.809598 1.506019 0.649038 8 1 0 2.030107 1.186852 -1.044916 9 1 0 0.834687 2.585305 0.617547 10 1 0 0.215830 1.117299 1.464841 11 6 0 -2.156735 0.661700 -0.427918 12 1 0 -1.537878 1.256545 -1.088445 13 1 0 -2.769435 1.259309 0.233777 14 6 0 -2.155455 -0.665758 -0.427929 15 1 0 -2.767003 -1.264557 0.233757 16 1 0 -1.535453 -1.259398 -1.088465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081295 1.804422 0.000000 4 C 1.335495 2.127318 2.134236 0.000000 5 H 2.112107 2.479614 3.097632 1.094439 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162666 7 C 3.010569 4.090034 2.809960 2.490743 3.405170 8 H 3.405171 4.289261 3.858770 2.162666 2.369716 9 H 4.090034 5.169089 3.847793 3.480657 4.289261 10 H 2.809960 3.847793 2.234354 2.799204 3.858770 11 C 3.829944 4.539271 3.519056 3.869988 4.618900 12 H 4.020723 4.828175 3.903098 3.687818 4.324529 13 H 4.543286 5.286116 4.010653 4.688056 5.537092 14 C 3.266777 3.707156 3.068781 3.609382 4.264797 15 H 3.611473 3.859599 3.231953 4.274571 4.967742 16 H 2.931101 3.210249 3.100331 3.147335 3.569228 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 1.094438 2.112106 0.000000 9 H 2.127318 1.080037 2.479613 0.000000 10 H 2.134235 1.081294 3.097631 1.804421 0.000000 11 C 3.609294 3.266778 4.264518 3.707001 3.069067 12 H 3.147270 2.931165 3.568931 3.210152 3.100669 13 H 4.274498 3.611479 4.967485 3.859435 3.232258 14 C 3.869871 3.829884 4.618633 4.539095 3.519213 15 H 4.687936 4.543195 5.536847 5.285915 4.010747 16 H 3.687693 4.020661 4.324264 4.828021 3.903211 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515945 3.100794 1.083107 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403625 2.1661534 1.6073360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247190131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468126718E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103398 0.000029370 -0.000110759 2 1 0.000008355 0.000001935 -0.000006359 3 1 0.000006583 -0.000004218 -0.000038065 4 6 0.000274418 -0.000024902 0.000079040 5 1 0.000026354 0.000005009 0.000035582 6 6 0.000274130 0.000025238 0.000078665 7 6 0.000103640 -0.000028984 -0.000110522 8 1 0.000026384 -0.000004892 0.000035322 9 1 0.000008352 -0.000001900 -0.000006396 10 1 0.000006542 0.000004180 -0.000037806 11 6 -0.000358618 0.000285026 0.000038556 12 1 -0.000247009 -0.000190792 0.000374860 13 1 0.000186664 -0.000193987 -0.000372726 14 6 -0.000358134 -0.000285738 0.000038535 15 1 0.000186303 0.000194383 -0.000372752 16 1 -0.000247364 0.000190272 0.000374824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374860 RMS 0.000179137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462239078 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 0.812451 -1.504546 0.648963 2 1 0 0.839718 -2.583780 0.617443 3 1 0 0.218132 -1.117052 1.464895 4 6 0 1.447777 -0.732732 -0.236540 5 1 0 2.031866 -1.182866 -1.045199 6 6 0 1.446276 0.735515 -0.236529 7 6 0 0.809553 1.506016 0.649114 8 1 0 2.029287 1.186854 -1.045294 9 1 0 0.834612 2.585304 0.617608 10 1 0 0.216193 1.117297 1.465161 11 6 0 -2.156281 0.661702 -0.427846 12 1 0 -1.536485 1.256523 -1.086149 13 1 0 -2.769928 1.259297 0.231602 14 6 0 -2.155001 -0.665758 -0.427856 15 1 0 -2.767496 -1.264546 0.231582 16 1 0 -1.534060 -1.259374 -1.086169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081255 1.804393 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112021 2.479547 3.097504 1.094399 0.000000 6 C 2.490724 3.480647 2.799141 1.468248 2.162648 7 C 3.010564 4.090030 2.809941 2.490724 3.405118 8 H 3.405119 4.289225 3.858668 2.162648 2.369722 9 H 4.090030 5.169086 3.847777 3.480647 4.289224 10 H 2.809940 3.847776 2.234350 2.799141 3.858668 11 C 3.829558 4.538920 3.519129 3.869144 4.617805 12 H 4.018908 4.826645 3.901329 3.685755 4.322664 13 H 4.543837 5.286555 4.012050 4.687896 5.536389 14 C 3.266325 3.706724 3.068866 3.608476 4.263610 15 H 3.612178 3.860215 3.233696 4.274399 4.966962 16 H 2.928636 3.207985 3.098122 3.144928 3.566982 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 1.094399 2.112021 0.000000 9 H 2.127299 1.080038 2.479547 0.000000 10 H 2.134154 1.081255 3.097504 1.804393 0.000000 11 C 3.608389 3.266325 4.263333 3.706570 3.069149 12 H 3.144864 2.928699 3.566687 3.207888 3.098459 13 H 4.274327 3.612184 4.966707 3.860052 3.233999 14 C 3.869027 3.829498 4.617540 4.538743 3.519285 15 H 4.687776 4.543746 5.536145 5.286354 4.012143 16 H 3.685631 4.018845 4.322401 4.826491 3.901440 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099611 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099612 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405445 2.1670347 1.6077955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373097777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450629758E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091263 0.000000397 -0.000086976 2 1 0.000008742 0.000000001 -0.000006388 3 1 -0.000007947 -0.000000080 -0.000018664 4 6 0.000290899 0.000000109 0.000057214 5 1 0.000040099 0.000000067 0.000016199 6 6 0.000290585 0.000000450 0.000056946 7 6 0.000091505 -0.000000195 -0.000086822 8 1 0.000039991 0.000000009 0.000016110 9 1 0.000008722 0.000000018 -0.000006409 10 1 -0.000007843 0.000000068 -0.000018583 11 6 -0.000361871 0.000000156 0.000033326 12 1 0.000037672 -0.000000891 0.000068706 13 1 -0.000098775 -0.000000597 -0.000063313 14 6 -0.000361920 -0.000000877 0.000033278 15 1 -0.000098783 0.000000405 -0.000063321 16 1 0.000037662 0.000000961 0.000068698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361920 RMS 0.000103696 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 = 0.0007206338 Magnitude of analytic gradient = 0.0007184239 Magnitude of difference = 0.0000063892 Angle between gradients (degrees)= 0.4774 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765818904 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40513 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816095 -1.504539 0.645314 2 1 0 0.843902 -2.583787 0.614236 3 1 0 0.213826 -1.117092 1.455526 4 6 0 1.459922 -0.732723 -0.234065 5 1 0 2.051970 -1.182840 -1.036998 6 6 0 1.458406 0.735530 -0.234067 7 6 0 0.813208 1.506017 0.645472 8 1 0 2.049330 1.186866 -1.037142 9 1 0 0.838785 2.585320 0.614389 10 1 0 0.211946 1.117330 1.455836 11 6 0 -2.171219 0.661679 -0.426515 12 1 0 -1.520374 1.256385 -1.055956 13 1 0 -2.816059 1.259295 0.203993 14 6 0 -2.169942 -0.665765 -0.426528 15 1 0 -2.813632 -1.264633 0.203968 16 1 0 -1.517955 -1.259205 -1.055981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081335 1.804428 0.000000 4 C 1.335485 2.127330 2.134294 0.000000 5 H 2.112120 2.479648 3.097704 1.094453 0.000000 6 C 2.490740 3.480675 2.799269 1.468254 2.162674 7 C 3.010558 4.090039 2.810008 2.490740 3.405171 8 H 3.405171 4.289281 3.858846 2.162674 2.369708 9 H 4.090039 5.169109 3.847848 3.480675 4.289281 10 H 2.810007 3.847847 2.234422 2.799269 3.858846 11 C 3.842572 4.550513 3.520588 3.894430 4.648684 12 H 3.997013 4.808978 3.866314 3.676170 4.325717 13 H 4.585421 5.322865 4.048920 4.737515 5.585856 14 C 3.281585 3.720921 3.070533 3.635580 4.297043 15 H 3.664322 3.909737 3.279278 4.328749 5.022028 16 H 2.898686 3.181590 3.054002 3.133765 3.570792 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 1.094452 2.112119 0.000000 9 H 2.127330 1.080053 2.479647 0.000000 10 H 2.134293 1.081334 3.097702 1.804426 0.000000 11 C 3.635474 3.281596 4.296711 3.720752 3.070886 12 H 3.133676 2.898755 3.570431 3.181470 3.054401 13 H 4.328658 3.664336 5.021721 3.909559 3.279646 14 C 3.894301 3.842526 4.648371 4.550330 3.520811 15 H 4.737387 4.585346 5.585571 5.322662 4.049079 16 H 3.676036 3.996964 4.325407 4.808818 3.866485 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126237 3.100880 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526104 2.1420934 1.5921618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968521626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728455490E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098594 0.000029610 -0.000109886 2 1 0.000007799 0.000001899 -0.000006393 3 1 0.000007129 -0.000004143 -0.000037193 4 6 0.000259050 -0.000025326 0.000077122 5 1 0.000024064 0.000005009 0.000035066 6 6 0.000258707 0.000025583 0.000076655 7 6 0.000098852 -0.000029194 -0.000109607 8 1 0.000024106 -0.000004877 0.000034742 9 1 0.000007793 -0.000001861 -0.000006439 10 1 0.000007071 0.000004091 -0.000036875 11 6 -0.000339685 0.000302892 0.000040355 12 1 -0.000283682 -0.000202431 0.000380920 13 1 0.000226911 -0.000206558 -0.000379802 14 6 -0.000339203 -0.000303564 0.000040317 15 1 0.000226538 0.000207053 -0.000379845 16 1 -0.000284043 0.000201816 0.000380861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380920 RMS 0.000184091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511787312 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 0.816054 -1.504537 0.645413 2 1 0 0.843828 -2.583786 0.614316 3 1 0 0.214256 -1.117090 1.455922 4 6 0 1.459421 -0.732725 -0.234251 5 1 0 2.051030 -1.182844 -1.037452 6 6 0 1.457906 0.735530 -0.234253 7 6 0 0.813167 1.506015 0.645571 8 1 0 2.048393 1.186868 -1.037595 9 1 0 0.838710 2.585319 0.614469 10 1 0 0.212373 1.117329 1.456231 11 6 0 -2.170711 0.661680 -0.426440 12 1 0 -1.518960 1.256363 -1.053442 13 1 0 -2.816473 1.259282 0.201596 14 6 0 -2.169434 -0.665765 -0.426453 15 1 0 -2.814046 -1.264621 0.201571 16 1 0 -1.516541 -1.259182 -1.053467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081296 1.804400 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479579 3.097576 1.094413 0.000000 6 C 2.490721 3.480664 2.799207 1.468256 2.162657 7 C 3.010554 4.090036 2.809990 2.490720 3.405119 8 H 3.405119 4.289245 3.858744 2.162657 2.369713 9 H 4.090036 5.169108 3.847833 3.480664 4.289244 10 H 2.809989 3.847832 2.234420 2.799207 3.858744 11 C 3.842152 4.550128 3.520707 3.893477 4.647440 12 H 3.995119 4.807383 3.864483 3.674003 4.323750 13 H 4.585949 5.323280 4.050407 4.737227 5.584962 14 C 3.281093 3.720450 3.070669 3.634558 4.295696 15 H 3.664994 3.910319 3.281124 4.328437 5.021038 16 H 2.896100 3.179217 3.051702 3.131233 3.568423 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 1.094413 2.112034 0.000000 9 H 2.127311 1.080054 2.479580 0.000000 10 H 2.134211 1.081295 3.097575 1.804399 0.000000 11 C 3.634453 3.281103 4.295366 3.720282 3.071018 12 H 3.131145 2.896168 3.568065 3.179098 3.052098 13 H 4.328348 3.665007 5.020733 3.910142 3.281489 14 C 3.893349 3.842106 4.647129 4.549945 3.520927 15 H 4.737100 4.585873 5.584679 5.323077 4.050564 16 H 3.673870 3.995070 4.323443 4.807225 3.864651 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099624 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527643 2.1430545 1.5926717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104142768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708888864E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086258 0.000000197 -0.000085125 2 1 0.000008191 -0.000000018 -0.000006350 3 1 -0.000007397 -0.000000130 -0.000018038 4 6 0.000276224 0.000000050 0.000055003 5 1 0.000038003 0.000000071 0.000015633 6 6 0.000275837 0.000000478 0.000054670 7 6 0.000086530 -0.000000004 -0.000084948 8 1 0.000037872 0.000000001 0.000015523 9 1 0.000008164 0.000000036 -0.000006378 10 1 -0.000007274 0.000000119 -0.000017939 11 6 -0.000343153 0.000000408 0.000033727 12 1 0.000034341 -0.000001046 0.000071067 13 1 -0.000092345 -0.000000768 -0.000065763 14 6 -0.000343222 -0.000001092 0.000033645 15 1 -0.000092357 0.000000589 -0.000065777 16 1 0.000034327 0.000001110 0.000071052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343222 RMS 0.000098755 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 = 0.0006870912 Magnitude of analytic gradient = 0.0006841927 Magnitude of difference = 0.0000079477 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822141861 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66634 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819783 -1.504537 0.641769 2 1 0 0.848053 -2.583801 0.611073 3 1 0 0.210251 -1.117149 1.446609 4 6 0 1.471518 -0.732717 -0.231746 5 1 0 2.070919 -1.182818 -1.029232 6 6 0 1.469983 0.735546 -0.231764 7 6 0 0.816909 1.506024 0.641935 8 1 0 2.068204 1.186879 -1.029439 9 1 0 0.842920 2.585344 0.611210 10 1 0 0.208441 1.117383 1.446974 11 6 0 -2.185688 0.661657 -0.425136 12 1 0 -1.504352 1.256226 -1.021785 13 1 0 -2.861200 1.259280 0.172412 14 6 0 -2.184414 -0.665773 -0.425153 15 1 0 -2.858780 -1.264707 0.172378 16 1 0 -1.501940 -1.259017 -1.021819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081373 1.804433 0.000000 4 C 1.335475 2.127337 2.134352 0.000000 5 H 2.112128 2.479668 3.097771 1.094466 0.000000 6 C 2.490742 3.480695 2.799346 1.468264 2.162683 7 C 3.010563 4.090060 2.810084 2.490741 3.405174 8 H 3.405174 4.289298 3.858931 2.162683 2.369699 9 H 4.090061 5.169147 3.847936 3.480695 4.289298 10 H 2.810083 3.847935 2.234533 2.799346 3.858931 11 C 3.855326 4.561832 3.522514 3.918780 4.678218 12 H 3.973767 4.790182 3.829587 3.665496 4.327997 13 H 4.626946 5.359129 4.087152 4.785797 5.633258 14 C 3.296521 3.734763 3.072728 3.661657 4.328985 15 H 3.716136 3.958923 3.326317 4.381530 5.074692 16 H 2.866741 3.153388 3.007468 3.121324 3.573679 6 7 8 9 10 6 C 0.000000 7 C 1.335474 0.000000 8 H 1.094465 2.112127 0.000000 9 H 2.127337 1.080070 2.479667 0.000000 10 H 2.134351 1.081371 3.097769 1.804432 0.000000 11 C 3.661527 3.296541 4.328584 3.734574 3.073163 12 H 3.121203 2.866813 3.573237 3.153238 3.007941 13 H 4.381416 3.716157 5.074319 3.958724 3.326761 14 C 3.918637 3.855297 4.677846 4.561639 3.522820 15 H 4.785659 4.626891 5.632922 5.358921 4.087394 16 H 3.665351 3.973737 4.327632 4.790016 3.829833 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083384 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650375 2.1184185 1.5771685 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717279243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018513291E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 0.000098938 0.000028409 -0.000102992 2 1 0.000007729 0.000001786 -0.000006050 3 1 0.000007928 -0.000003856 -0.000034585 4 6 0.000244325 -0.000024440 0.000073905 5 1 0.000021980 0.000004762 0.000033198 6 6 0.000243921 0.000024610 0.000073329 7 6 0.000099212 -0.000027945 -0.000102664 8 1 0.000022035 -0.000004611 0.000032799 9 1 0.000007720 -0.000001745 -0.000006109 10 1 0.000007851 0.000003790 -0.000034197 11 6 -0.000326732 0.000305322 0.000037226 12 1 -0.000307037 -0.000203594 0.000365999 13 1 0.000253082 -0.000208618 -0.000366431 14 6 -0.000326301 -0.000305967 0.000037162 15 1 0.000252726 0.000209197 -0.000366501 16 1 -0.000307376 0.000202899 0.000365910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366501 RMS 0.000182880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553075161 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 0.819741 -1.504536 0.641880 2 1 0 0.847974 -2.583801 0.611159 3 1 0 0.210716 -1.117149 1.447054 4 6 0 1.470979 -0.732718 -0.231954 5 1 0 2.069908 -1.182822 -1.029742 6 6 0 1.469445 0.735546 -0.231972 7 6 0 0.816866 1.506023 0.642046 8 1 0 2.067197 1.186881 -1.029946 9 1 0 0.842842 2.585344 0.611297 10 1 0 0.208901 1.117384 1.447418 11 6 0 -2.185143 0.661659 -0.425051 12 1 0 -1.502924 1.256207 -1.019092 13 1 0 -2.861561 1.259266 0.169844 14 6 0 -2.183869 -0.665773 -0.425068 15 1 0 -2.859140 -1.264693 0.169810 16 1 0 -1.500512 -1.258996 -1.019127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081336 1.804408 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479601 3.097649 1.094428 0.000000 6 C 2.490723 3.480685 2.799287 1.468265 2.162667 7 C 3.010560 4.090059 2.810069 2.490723 3.405124 8 H 3.405125 4.289263 3.858835 2.162667 2.369704 9 H 4.090059 5.169147 3.847925 3.480684 4.289262 10 H 2.810068 3.847923 2.234534 2.799288 3.858835 11 C 3.854876 4.561419 3.522651 3.917755 4.676881 12 H 3.971813 4.788539 3.827696 3.663265 4.325980 13 H 4.627462 5.359532 4.088705 4.785431 5.632245 14 C 3.295994 3.734257 3.072885 3.660559 4.327539 15 H 3.716792 3.959486 3.328234 4.381135 5.073573 16 H 2.864054 3.150925 3.005074 3.118713 3.571248 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 1.094428 2.112045 0.000000 9 H 2.127319 1.080071 2.479601 0.000000 10 H 2.134273 1.081335 3.097648 1.804407 0.000000 11 C 3.660431 3.296013 4.327141 3.734069 3.073316 12 H 3.118593 2.864125 3.570810 3.150776 3.005543 13 H 4.381023 3.716812 5.073204 3.959288 3.328673 14 C 3.917613 3.854846 4.676512 4.561227 3.522954 15 H 4.785294 4.627407 5.631912 5.359325 4.088943 16 H 3.663121 3.971783 4.325619 4.788375 3.827939 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515204 3.099638 1.082496 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): 4.0651681 2.1194272 1.5777098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857608755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998786926E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000087304 0.000000062 -0.000078370 2 1 0.000008130 -0.000000030 -0.000005922 3 1 -0.000005880 -0.000000166 -0.000016616 4 6 0.000261294 0.000000005 0.000052610 5 1 0.000035412 0.000000070 0.000014658 6 6 0.000260819 0.000000492 0.000052196 7 6 0.000087613 0.000000137 -0.000078167 8 1 0.000035253 -0.000000004 0.000014522 9 1 0.000008095 0.000000048 -0.000005958 10 1 -0.000005733 0.000000159 -0.000016496 11 6 -0.000330220 0.000000671 0.000029423 12 1 0.000028215 -0.000001174 0.000070085 13 1 -0.000084082 -0.000000947 -0.000065648 14 6 -0.000330318 -0.000001331 0.000029290 15 1 -0.000084098 0.000000784 -0.000065669 16 1 0.000028196 0.000001225 0.000070062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330318 RMS 0.000094334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568933 Magnitude of analytic gradient = 0.0006535638 Magnitude of difference = 0.0000090773 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856087889 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92750 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823851 -1.504540 0.638419 2 1 0 0.852528 -2.583821 0.608050 3 1 0 0.207514 -1.117223 1.438138 4 6 0 1.483097 -0.732712 -0.229416 5 1 0 2.089442 -1.182799 -1.021660 6 6 0 1.481537 0.735562 -0.229456 7 6 0 0.820993 1.506036 0.638595 8 1 0 2.086630 1.186894 -1.021948 9 1 0 0.847374 2.585373 0.608166 10 1 0 0.205792 1.117455 1.438574 11 6 0 -2.200515 0.661636 -0.423953 12 1 0 -1.490899 1.256079 -0.986944 13 1 0 -2.904514 1.259262 0.139703 14 6 0 -2.199247 -0.665781 -0.423978 15 1 0 -2.902103 -1.264773 0.139654 16 1 0 -1.488499 -1.258845 -0.986994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081405 1.804438 0.000000 4 C 1.335463 2.127339 2.134408 0.000000 5 H 2.112131 2.479672 3.097831 1.094478 0.000000 6 C 2.490746 3.480715 2.799432 1.468275 2.162694 7 C 3.010578 4.090092 2.810180 2.490746 3.405179 8 H 3.405179 4.289311 3.859022 2.162693 2.369694 9 H 4.090093 5.169197 3.848051 3.480715 4.289311 10 H 2.810179 3.848049 2.234679 2.799431 3.859022 11 C 3.868817 4.573739 3.525666 3.943481 4.707751 12 H 3.952328 4.772891 3.794495 3.657019 4.332225 13 H 4.667765 5.394812 4.125328 4.832736 5.679086 14 C 3.312299 3.749305 3.076324 3.688087 4.360892 15 H 3.766828 4.007061 3.373062 4.432751 5.125514 16 H 2.837128 3.127321 2.962732 3.111450 3.578917 6 7 8 9 10 6 C 0.000000 7 C 1.335463 0.000000 8 H 1.094477 2.112130 0.000000 9 H 2.127340 1.080088 2.479672 0.000000 10 H 2.134407 1.081403 3.097829 1.804436 0.000000 11 C 3.687926 3.312330 4.360402 3.749088 3.076864 12 H 3.111287 2.837200 3.578369 3.127126 2.963295 13 H 4.432604 3.766854 5.125055 4.006830 3.373600 14 C 3.943320 3.868810 4.707304 4.573534 3.526080 15 H 4.832586 4.667737 5.678683 5.394599 4.125677 16 H 3.656862 3.952324 4.331790 4.772720 3.794839 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100872 1.083455 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772584 2.0944589 1.5620445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431691663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000404 0.000000 -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) = 0.716348235745E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102408 0.000025820 -0.000090834 2 1 0.000007984 0.000001605 -0.000005375 3 1 0.000008710 -0.000003381 -0.000030486 4 6 0.000229268 -0.000022265 0.000069068 5 1 0.000020102 0.000004281 0.000030036 6 6 0.000228788 0.000022341 0.000068358 7 6 0.000102703 -0.000025292 -0.000090448 8 1 0.000020170 -0.000004109 0.000029549 9 1 0.000007970 -0.000001557 -0.000005449 10 1 0.000008615 0.000003299 -0.000030017 11 6 -0.000316735 0.000294615 0.000029992 12 1 -0.000316060 -0.000195955 0.000335291 13 1 0.000264570 -0.000201617 -0.000337314 14 6 -0.000316407 -0.000295242 0.000029892 15 1 0.000264261 0.000202268 -0.000337422 16 1 -0.000316346 0.000195190 0.000335160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337422 RMS 0.000175913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580057662 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 0.823802 -1.504540 0.638528 2 1 0 0.852441 -2.583822 0.608131 3 1 0 0.207970 -1.117225 1.438593 4 6 0 1.482554 -0.732713 -0.229634 5 1 0 2.088430 -1.182802 -1.022189 6 6 0 1.480996 0.735562 -0.229673 7 6 0 0.820942 1.506036 0.638704 8 1 0 2.085623 1.186895 -1.022473 9 1 0 0.847288 2.585374 0.608247 10 1 0 0.206243 1.117458 1.439026 11 6 0 -2.199959 0.661637 -0.423856 12 1 0 -1.489494 1.256065 -0.984140 13 1 0 -2.904834 1.259248 0.137037 14 6 0 -2.198691 -0.665781 -0.423881 15 1 0 -2.902423 -1.264759 0.136989 16 1 0 -1.487094 -1.258829 -0.984190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081372 1.804416 0.000000 4 C 1.335432 2.127322 2.134337 0.000000 5 H 2.112056 2.479610 3.097721 1.094444 0.000000 6 C 2.490730 3.480705 2.799380 1.468276 2.162679 7 C 3.010577 4.090093 2.810170 2.490730 3.405134 8 H 3.405135 4.289279 3.858937 2.162679 2.369698 9 H 4.090094 5.169199 3.848044 3.480705 4.289278 10 H 2.810169 3.848042 2.234683 2.799380 3.858937 11 C 3.868347 4.573308 3.525789 3.942440 4.706403 12 H 3.950358 4.771238 3.792561 3.654803 4.330249 13 H 4.668270 5.395204 4.126890 4.832342 5.678036 14 C 3.311750 3.748778 3.076463 3.686974 4.359436 15 H 3.767464 4.007606 3.374979 4.432325 5.124356 16 H 2.834400 3.124822 2.960265 3.108852 3.576534 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 1.094444 2.112056 0.000000 9 H 2.127322 1.080090 2.479611 0.000000 10 H 2.134337 1.081371 3.097721 1.804415 0.000000 11 C 3.686814 3.311780 4.358951 3.748562 3.076997 12 H 3.108690 2.834471 3.575993 3.124630 2.960822 13 H 4.432181 3.767490 5.123901 4.007377 3.375512 14 C 3.942280 3.868340 4.705961 4.573104 3.526197 15 H 4.832193 4.668240 5.677637 5.394992 4.127234 16 H 3.654648 3.950353 4.329820 4.771068 3.792902 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099653 1.082600 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): 4.0773786 2.0954677 1.5625889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570941745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330024877E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092291 -0.000000002 -0.000067543 2 1 0.000008394 -0.000000034 -0.000005158 3 1 -0.000003682 -0.000000181 -0.000014518 4 6 0.000245085 -0.000000015 0.000049657 5 1 0.000032335 0.000000062 0.000013282 6 6 0.000244505 0.000000478 0.000049146 7 6 0.000092648 0.000000216 -0.000067313 8 1 0.000032144 -0.000000003 0.000013116 9 1 0.000008351 0.000000052 -0.000005202 10 1 -0.000003507 0.000000180 -0.000014374 11 6 -0.000320032 0.000000857 0.000021554 12 1 0.000020477 -0.000001221 0.000065803 13 1 -0.000074633 -0.000001066 -0.000062769 14 6 -0.000320168 -0.000001500 0.000021352 15 1 -0.000074657 0.000000921 -0.000062802 16 1 0.000020451 0.000001256 0.000065768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320168 RMS 0.000089950 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 = 0.0006264630 Magnitude of analytic gradient = 0.0006231911 Magnitude of difference = 0.0000093271 Angle between gradients (degrees)= 0.8009 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872996304 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18858 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828530 -1.504544 0.635414 2 1 0 0.857555 -2.583841 0.605315 3 1 0 0.205989 -1.117306 1.430386 4 6 0 1.494717 -0.732706 -0.227078 5 1 0 2.107445 -1.182783 -1.014417 6 6 0 1.493125 0.735579 -0.227146 7 6 0 0.825691 1.506050 0.635602 8 1 0 2.104507 1.186910 -1.014812 9 1 0 0.852372 2.585405 0.605401 10 1 0 0.204383 1.117539 1.430915 11 6 0 -2.215986 0.661613 -0.423112 12 1 0 -1.480797 1.255952 -0.952449 13 1 0 -2.945777 1.259237 0.106609 14 6 0 -2.214726 -0.665790 -0.423149 15 1 0 -2.943381 -1.264828 0.106538 16 1 0 -1.478413 -1.258702 -0.952523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081431 1.804441 0.000000 4 C 1.335451 2.127335 2.134461 0.000000 5 H 2.112130 2.479662 3.097884 1.094490 0.000000 6 C 2.490752 3.480732 2.799521 1.468287 2.162706 7 C 3.010595 4.090128 2.810286 2.490752 3.405184 8 H 3.405185 4.289320 3.859116 2.162706 2.369695 9 H 4.090129 5.169249 3.848179 3.480732 4.289319 10 H 2.810285 3.848177 2.234845 2.799520 3.859116 11 C 3.883528 4.586643 3.530718 3.968863 4.737457 12 H 3.933782 4.757997 3.762380 3.651659 4.338981 13 H 4.707814 5.429852 4.163408 4.878234 5.723217 14 C 3.329485 3.765046 3.082097 3.715224 4.392954 15 H 3.816345 4.054095 3.419484 4.482317 5.174371 16 H 2.811400 3.104771 2.921551 3.105229 3.587196 6 7 8 9 10 6 C 0.000000 7 C 1.335450 0.000000 8 H 1.094489 2.112129 0.000000 9 H 2.127335 1.080107 2.479662 0.000000 10 H 2.134459 1.081429 3.097881 1.804438 0.000000 11 C 3.715021 3.329527 4.392346 3.764789 3.082770 12 H 3.105007 2.811467 3.586511 3.104516 2.922227 13 H 4.482127 3.816375 5.173797 4.053819 3.420141 14 C 3.968679 3.883552 4.736912 4.586423 3.531275 15 H 4.878069 4.707821 5.722728 5.429632 4.163900 16 H 3.651489 3.933814 4.338458 4.757820 3.762858 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807700 0.000000 14 C 1.327404 2.124124 2.126219 0.000000 15 H 2.126220 3.100796 2.524066 1.081829 0.000000 16 H 2.124123 2.514655 3.100795 1.083484 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889096 2.0697387 1.5465735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062425746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726102894E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106544 0.000022254 -0.000075263 2 1 0.000008348 0.000001385 -0.000004473 3 1 0.000009274 -0.000002798 -0.000025510 4 6 0.000213070 -0.000019151 0.000062676 5 1 0.000018355 0.000003644 0.000025957 6 6 0.000212492 0.000019123 0.000061799 7 6 0.000106877 -0.000021649 -0.000074805 8 1 0.000018431 -0.000003447 0.000025366 9 1 0.000008328 -0.000001332 -0.000004567 10 1 0.000009166 0.000002697 -0.000024945 11 6 -0.000306271 0.000272652 0.000020300 12 1 -0.000309700 -0.000180925 0.000293959 13 1 0.000260658 -0.000186723 -0.000297133 14 6 -0.000306096 -0.000273265 0.000020148 15 1 0.000260428 0.000187435 -0.000297288 16 1 -0.000309904 0.000180100 0.000293778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309904 RMS 0.000163764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587947893 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 0.828471 -1.504545 0.635508 2 1 0 0.857459 -2.583844 0.605379 3 1 0 0.206402 -1.117310 1.430815 4 6 0 1.494201 -0.732707 -0.227293 5 1 0 2.106494 -1.182785 -1.014930 6 6 0 1.492611 0.735579 -0.227360 7 6 0 0.825631 1.506051 0.635697 8 1 0 2.103562 1.186911 -1.015321 9 1 0 0.852277 2.585408 0.605465 10 1 0 0.204789 1.117543 1.431340 11 6 0 -2.215445 0.661614 -0.423004 12 1 0 -1.479446 1.255943 -0.949599 13 1 0 -2.946075 1.259224 0.103918 14 6 0 -2.214185 -0.665789 -0.423041 15 1 0 -2.943679 -1.264814 0.103848 16 1 0 -1.477062 -1.258690 -0.949674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081403 1.804422 0.000000 4 C 1.335424 2.127320 2.134401 0.000000 5 H 2.112065 2.479608 3.097790 1.094461 0.000000 6 C 2.490739 3.480724 2.799478 1.468288 2.162693 7 C 3.010597 4.090131 2.810281 2.490738 3.405146 8 H 3.405147 4.289292 3.859045 2.162693 2.369698 9 H 4.090132 5.169254 3.848178 3.480724 4.289291 10 H 2.810280 3.848176 2.234854 2.799478 3.859045 11 C 3.883055 4.586208 3.530802 3.967860 4.736174 12 H 3.931836 4.756368 3.760423 3.649525 4.337122 13 H 4.708312 5.430239 4.164934 4.877862 5.722209 14 C 3.328933 3.764515 3.082190 3.714152 4.391570 15 H 3.816968 4.054629 3.421346 4.481916 5.173261 16 H 2.808688 3.102290 2.919035 3.102724 3.584953 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 1.094460 2.112065 0.000000 9 H 2.127320 1.080108 2.479608 0.000000 10 H 2.134401 1.081402 3.097790 1.804421 0.000000 11 C 3.713951 3.328973 4.390968 3.764260 3.082856 12 H 3.102504 2.808753 3.584275 3.102037 2.919704 13 H 4.481727 3.816998 5.172693 4.054354 3.421997 14 C 3.967677 3.883078 4.735634 4.585990 3.531351 15 H 4.877698 4.708317 5.721725 5.430020 4.165419 16 H 3.649357 3.931868 4.336605 4.756192 3.760896 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123714 2.514634 3.099669 1.082693 1.805799 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): 4.0890323 2.0707028 1.5470939 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195268703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710593955E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098487 0.000000014 -0.000054301 2 1 0.000008771 -0.000000030 -0.000004178 3 1 -0.000001210 -0.000000174 -0.000012013 4 6 0.000226990 -0.000000013 0.000045909 5 1 0.000028891 0.000000049 0.000011605 6 6 0.000226274 0.000000439 0.000045271 7 6 0.000098914 0.000000221 -0.000054031 8 1 0.000028657 0.000000003 0.000011400 9 1 0.000008716 0.000000050 -0.000004235 10 1 -0.000000996 0.000000179 -0.000011838 11 6 -0.000309305 0.000000949 0.000011976 12 1 0.000012587 -0.000001191 0.000059162 13 1 -0.000064900 -0.000001108 -0.000057738 14 6 -0.000309493 -0.000001580 0.000011683 15 1 -0.000064933 0.000000983 -0.000057785 16 1 0.000012552 0.000001208 0.000059112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309493 RMS 0.000085243 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 = 0.0005933688 Magnitude of analytic gradient = 0.0005905795 Magnitude of difference = 0.0000087802 Angle between gradients (degrees)= 0.8058 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869038537 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44959 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833948 -1.504544 0.632862 2 1 0 0.863263 -2.583858 0.602982 3 1 0 0.205911 -1.117389 1.423567 4 6 0 1.506369 -0.732702 -0.224753 5 1 0 2.124800 -1.182772 -1.007638 6 6 0 1.504733 0.735596 -0.224860 7 6 0 0.831135 1.506063 0.633067 8 1 0 2.121690 1.186929 -1.008180 9 1 0 0.858041 2.585436 0.603025 10 1 0 0.204461 1.117627 1.424221 11 6 0 -2.232218 0.661591 -0.422704 12 1 0 -1.474292 1.255849 -0.919032 13 1 0 -2.984956 1.259205 0.073721 14 6 0 -2.230970 -0.665800 -0.422759 15 1 0 -2.982583 -1.264872 0.073615 16 1 0 -1.471932 -1.258590 -0.919144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081450 1.804440 0.000000 4 C 1.335437 2.127324 2.134510 0.000000 5 H 2.112126 2.479640 3.097930 1.094500 0.000000 6 C 2.490756 3.480745 2.799607 1.468299 2.162721 7 C 3.010608 4.090158 2.810391 2.490756 3.405190 8 H 3.405191 4.289326 3.859207 2.162721 2.369703 9 H 4.090160 5.169297 3.848308 3.480745 4.289325 10 H 2.810388 3.848305 2.235016 2.799606 3.859207 11 C 3.899709 4.600758 3.538073 3.995030 4.767330 12 H 3.918688 4.745950 3.734048 3.649753 4.348355 13 H 4.747102 5.464252 4.201418 4.922273 5.765605 14 C 3.348366 3.782244 3.090509 3.743178 4.425164 15 H 3.864726 4.100059 3.465634 4.530223 5.221227 16 H 2.790394 3.086477 2.885029 3.103065 3.598620 6 7 8 9 10 6 C 0.000000 7 C 1.335437 0.000000 8 H 1.094499 2.112125 0.000000 9 H 2.127325 1.080126 2.479640 0.000000 10 H 2.134508 1.081447 3.097926 1.804437 0.000000 11 C 3.742916 3.348421 4.424396 3.781932 3.091360 12 H 3.102761 2.790451 3.597747 3.086137 2.885854 13 H 4.529969 3.864758 5.220495 4.099717 3.466450 14 C 3.994816 3.899776 4.766652 4.600518 3.538824 15 H 4.922090 4.747159 5.764999 5.464023 4.202106 16 H 3.649568 3.918774 4.347713 4.745768 3.734711 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124049 2.126178 0.000000 15 H 2.126179 3.100698 2.524079 1.081756 0.000000 16 H 2.124048 2.514440 3.100696 1.083483 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997061 2.0440995 1.5306964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584527884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157138417E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109025 0.000018132 -0.000058549 2 1 0.000008618 0.000001144 -0.000003486 3 1 0.000009443 -0.000002183 -0.000020283 4 6 0.000195477 -0.000015497 0.000055039 5 1 0.000016721 0.000002935 0.000021422 6 6 0.000194757 0.000015343 0.000053937 7 6 0.000109425 -0.000017429 -0.000057988 8 1 0.000016803 -0.000002706 0.000020694 9 1 0.000008590 -0.000001085 -0.000003604 10 1 0.000009323 0.000002060 -0.000019594 11 6 -0.000292582 0.000245339 0.000010257 12 1 -0.000292910 -0.000162559 0.000250217 13 1 0.000246523 -0.000167951 -0.000253930 14 6 -0.000292608 -0.000245941 0.000010037 15 1 0.000246399 0.000168729 -0.000254145 16 1 -0.000293006 0.000161669 0.000249974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293006 RMS 0.000148962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573585106 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 0.833881 -1.504546 0.632938 2 1 0 0.863162 -2.583862 0.603025 3 1 0 0.206263 -1.117395 1.423947 4 6 0 1.505902 -0.732702 -0.224955 5 1 0 2.123951 -1.182774 -1.008110 6 6 0 1.504269 0.735596 -0.225061 7 6 0 0.831067 1.506066 0.633142 8 1 0 2.120848 1.186929 -1.008647 9 1 0 0.857942 2.585439 0.603070 10 1 0 0.204805 1.117634 1.424597 11 6 0 -2.231717 0.661591 -0.422588 12 1 0 -1.473039 1.255843 -0.916216 13 1 0 -2.985232 1.259194 0.071079 14 6 0 -2.230469 -0.665800 -0.422643 15 1 0 -2.982858 -1.264860 0.070973 16 1 0 -1.470679 -1.258583 -0.916327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081428 1.804426 0.000000 4 C 1.335415 2.127312 2.134462 0.000000 5 H 2.112073 2.479595 3.097854 1.094477 0.000000 6 C 2.490746 3.480739 2.799575 1.468300 2.162710 7 C 3.010613 4.090164 2.810391 2.490746 3.405159 8 H 3.405161 4.289303 3.859152 2.162710 2.369705 9 H 4.090165 5.169304 3.848312 3.480739 4.289301 10 H 2.810389 3.848309 2.235029 2.799575 3.859152 11 C 3.899253 4.600339 3.538111 3.994110 4.766168 12 H 3.916823 4.744392 3.732114 3.647773 4.346680 13 H 4.747585 5.464629 4.202864 4.921948 5.764685 14 C 3.347833 3.781733 3.090550 3.742195 4.423912 15 H 3.865327 4.100575 3.467388 4.529872 5.220216 16 H 2.787780 3.084089 2.882526 3.100739 3.596600 6 7 8 9 10 6 C 0.000000 7 C 1.335416 0.000000 8 H 1.094477 2.112073 0.000000 9 H 2.127312 1.080127 2.479595 0.000000 10 H 2.134462 1.081427 3.097853 1.804424 0.000000 11 C 3.741935 3.347887 4.423151 3.781422 3.091392 12 H 3.100438 2.787835 3.595736 3.083752 2.883343 13 H 4.529621 3.865358 5.219491 4.100235 3.468196 14 C 3.993897 3.899318 4.765497 4.600101 3.538855 15 H 4.921765 4.747640 5.764085 5.464401 4.203543 16 H 3.647590 3.916908 4.346047 4.744212 3.732771 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514427 3.099684 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998363 2.0449794 1.5311701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706738646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144580222E-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 0.000103262 0.000000087 -0.000040658 2 1 0.000009053 -0.000000020 -0.000003136 3 1 0.000001117 -0.000000149 -0.000009431 4 6 0.000206983 0.000000002 0.000041364 5 1 0.000025282 0.000000033 0.000009790 6 6 0.000206080 0.000000384 0.000040552 7 6 0.000103795 0.000000175 -0.000040330 8 1 0.000024986 0.000000011 0.000009531 9 1 0.000008984 0.000000042 -0.000003210 10 1 0.000001386 0.000000161 -0.000009211 11 6 -0.000295386 0.000000927 0.000002703 12 1 0.000005840 -0.000001090 0.000051581 13 1 -0.000055745 -0.000001060 -0.000051643 14 6 -0.000295641 -0.000001547 0.000002294 15 1 -0.000055788 0.000000953 -0.000051708 16 1 0.000005794 0.000001090 0.000051512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295641 RMS 0.000079949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560022 Magnitude of analytic gradient = 0.0005539056 Magnitude of difference = 0.0000076862 Angle between gradients (degrees)= 0.7635 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854692645 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71059 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840120 -1.504537 0.630820 2 1 0 0.869679 -2.583868 0.601115 3 1 0 0.207341 -1.117464 1.417792 4 6 0 1.517991 -0.732697 -0.222474 5 1 0 2.141389 -1.182767 -1.001425 6 6 0 1.516293 0.735613 -0.222637 7 6 0 0.837344 1.506073 0.631047 8 1 0 2.138035 1.186951 -1.002175 9 1 0 0.864402 2.585463 0.601098 10 1 0 0.206112 1.117715 1.418624 11 6 0 -2.249171 0.661567 -0.422749 12 1 0 -1.471159 1.255766 -0.887010 13 1 0 -3.022175 1.259169 0.041340 14 6 0 -2.247941 -0.665813 -0.422834 15 1 0 -3.019836 -1.264907 0.041180 16 1 0 -1.468835 -1.258509 -0.887178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081462 1.804437 0.000000 4 C 1.335424 2.127309 2.134554 0.000000 5 H 2.112122 2.479610 3.097969 1.094510 0.000000 6 C 2.490758 3.480752 2.799689 1.468311 2.162739 7 C 3.010612 4.090179 2.810484 2.490757 3.405196 8 H 3.405197 4.289329 3.859294 2.162738 2.369720 9 H 4.090180 5.169334 3.848427 3.480752 4.289328 10 H 2.810481 3.848422 2.235179 2.799688 3.859293 11 C 3.917364 4.616099 3.547816 4.021889 4.797233 12 H 3.907057 4.736753 3.709677 3.651111 4.360050 13 H 4.785695 5.498073 4.239431 4.964900 5.806272 14 C 3.368941 3.800915 3.101661 3.771851 4.457378 15 H 3.912078 4.145058 3.511620 4.576531 5.266119 16 H 2.774188 3.072497 2.853480 3.104745 3.612825 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 1.094508 2.112120 0.000000 9 H 2.127309 1.080144 2.479610 0.000000 10 H 2.134552 1.081459 3.097965 1.804433 0.000000 11 C 3.771504 3.369014 4.456382 3.800523 3.102763 12 H 3.104323 2.774228 3.611687 3.072036 2.854513 13 H 4.576186 3.912110 5.265159 4.144618 3.512656 14 C 4.021633 3.917491 4.796369 4.615833 3.548847 15 H 4.964690 4.785824 5.805500 5.497832 4.240398 16 H 3.650908 3.907222 4.359244 4.736569 3.710608 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123986 2.126135 0.000000 15 H 2.126137 3.100602 2.524077 1.081686 0.000000 16 H 2.123985 2.514277 3.100599 1.083471 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094888 2.0176608 1.5144861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2997992641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642578476E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108493 0.000014011 -0.000042816 2 1 0.000008663 0.000000905 -0.000002541 3 1 0.000009224 -0.000001619 -0.000015404 4 6 0.000176606 -0.000011836 0.000046806 5 1 0.000015121 0.000002252 0.000016977 6 6 0.000175672 0.000011527 0.000045384 7 6 0.000109006 -0.000013183 -0.000042102 8 1 0.000015200 -0.000001982 0.000016063 9 1 0.000008622 -0.000000838 -0.000002692 10 1 0.000009101 0.000001467 -0.000014545 11 6 -0.000274362 0.000218684 0.000001657 12 1 -0.000272500 -0.000144865 0.000210621 13 1 0.000229123 -0.000149480 -0.000214379 14 6 -0.000274643 -0.000219275 0.000001344 15 1 0.000229133 0.000150353 -0.000214670 16 1 -0.000272458 0.000143878 0.000210297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274643 RMS 0.000134115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543415798 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 0.840050 -1.504541 0.630878 2 1 0 0.869577 -2.583872 0.601140 3 1 0 0.207634 -1.117472 1.418121 4 6 0 1.517580 -0.732698 -0.222659 5 1 0 2.140648 -1.182768 -1.001848 6 6 0 1.515884 0.735613 -0.222820 7 6 0 0.837272 1.506076 0.631104 8 1 0 2.137305 1.186950 -1.002592 9 1 0 0.864302 2.585467 0.601125 10 1 0 0.206395 1.117723 1.418946 11 6 0 -2.248718 0.661568 -0.422633 12 1 0 -1.470033 1.255763 -0.884282 13 1 0 -3.022417 1.259159 0.038793 14 6 0 -2.247487 -0.665813 -0.422717 15 1 0 -3.020078 -1.264896 0.038633 16 1 0 -1.467709 -1.258506 -0.884450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081445 1.804427 0.000000 4 C 1.335407 2.127299 2.134518 0.000000 5 H 2.112081 2.479574 3.097912 1.094492 0.000000 6 C 2.490751 3.480748 2.799666 1.468312 2.162730 7 C 3.010618 4.090186 2.810489 2.490750 3.405173 8 H 3.405175 4.289312 3.859254 2.162730 2.369721 9 H 4.090188 5.169342 3.848435 3.480748 4.289309 10 H 2.810487 3.848432 2.235196 2.799666 3.859254 11 C 3.916937 4.615707 3.547819 4.021065 4.796207 12 H 3.905313 4.735299 3.707812 3.649322 4.358586 13 H 4.786152 5.498431 4.240772 4.964617 5.805444 14 C 3.368444 3.800437 3.101661 3.770972 4.456273 15 H 3.912642 4.145543 3.513238 4.576226 5.265210 16 H 2.771733 3.070257 2.851052 3.102642 3.611060 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 1.094492 2.112081 0.000000 9 H 2.127300 1.080145 2.479575 0.000000 10 H 2.134518 1.081444 3.097911 1.804424 0.000000 11 C 3.770628 3.368515 4.455286 3.800048 3.102752 12 H 3.102224 2.771770 3.609934 3.069800 2.852074 13 H 4.575885 3.912672 5.264259 4.145105 3.514264 14 C 4.020811 3.917063 4.795351 4.615443 3.548840 15 H 4.964408 4.786278 5.804679 5.498191 4.241729 16 H 3.649122 3.905478 4.357790 4.735117 3.708736 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123660 2.514270 3.099699 1.082838 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096224 2.0184425 1.5149060 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108127904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632520859E-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 0.000104934 0.000000177 -0.000028253 2 1 0.000009104 -0.000000009 -0.000002168 3 1 0.000003007 -0.000000118 -0.000007047 4 6 0.000185570 0.000000016 0.000036250 5 1 0.000021709 0.000000019 0.000008001 6 6 0.000184394 0.000000328 0.000035190 7 6 0.000105635 0.000000114 -0.000027831 8 1 0.000021324 0.000000016 0.000007664 9 1 0.000009016 0.000000033 -0.000002265 10 1 0.000003358 0.000000138 -0.000006761 11 6 -0.000277049 0.000000838 -0.000004804 12 1 0.000000864 -0.000000962 0.000044361 13 1 -0.000047608 -0.000000961 -0.000045574 14 6 -0.000277395 -0.000001450 -0.000005367 15 1 -0.000047666 0.000000873 -0.000045665 16 1 0.000000804 0.000000946 0.000044267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277395 RMS 0.000073946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005137785 Magnitude of analytic gradient = 0.0005123118 Magnitude of difference = 0.0000065051 Angle between gradients (degrees)= 0.7078 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848022446 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97164 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846983 -1.504524 0.629292 2 1 0 0.876752 -2.583870 0.599735 3 1 0 0.210207 -1.117530 1.413081 4 6 0 1.529501 -0.732692 -0.220277 5 1 0 2.157126 -1.182768 -0.995837 6 6 0 1.527711 0.735630 -0.220522 7 6 0 0.844262 1.506080 0.629552 8 1 0 2.153413 1.186975 -0.996895 9 1 0 0.871395 2.585486 0.599629 10 1 0 0.209306 1.117800 1.414176 11 6 0 -2.266699 0.661543 -0.423219 12 1 0 -1.470864 1.255697 -0.856259 13 1 0 -3.057666 1.259130 0.009430 14 6 0 -2.265496 -0.665829 -0.423347 15 1 0 -3.055379 -1.264935 0.009186 16 1 0 -1.468594 -1.258455 -0.856513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080161 0.000000 3 H 1.081468 1.804430 0.000000 4 C 1.335411 2.127290 2.134595 0.000000 5 H 2.112119 2.479575 3.098005 1.094520 0.000000 6 C 2.490756 3.480755 2.799764 1.468323 2.162759 7 C 3.010604 4.090188 2.810564 2.490755 3.405202 8 H 3.405203 4.289331 3.859375 2.162758 2.369746 9 H 4.090190 5.169359 3.848532 3.480755 4.289330 10 H 2.810561 3.848527 2.235330 2.799763 3.859375 11 C 3.936322 4.632539 3.559797 4.049223 4.826965 12 H 3.898473 4.730063 3.688917 3.655182 4.373546 13 H 4.823722 5.531433 4.277586 5.006218 5.845295 14 C 3.391015 3.820903 3.115382 3.801014 4.489382 15 H 3.958581 4.189271 3.557626 4.621370 5.309146 16 H 2.762257 3.062357 2.826533 3.109629 3.629185 6 7 8 9 10 6 C 0.000000 7 C 1.335411 0.000000 8 H 1.094518 2.112116 0.000000 9 H 2.127291 1.080162 2.479575 0.000000 10 H 2.134592 1.081464 3.097999 1.804425 0.000000 11 C 3.800542 3.391113 4.488047 3.820393 3.116855 12 H 3.109033 2.762270 3.627655 3.061719 2.827872 13 H 4.620888 3.958608 5.307846 4.188683 3.558987 14 C 4.048907 3.936544 4.825826 4.632236 3.561245 15 H 5.005970 4.823959 5.844277 5.531177 4.278970 16 H 3.654956 3.898762 4.372501 4.729881 3.690252 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081630 1.807586 0.000000 14 C 1.327372 2.123939 2.126099 0.000000 15 H 2.126101 3.100527 2.524067 1.081632 0.000000 16 H 2.123937 2.514153 3.100523 1.083463 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182175 1.9907081 1.4980912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1320627141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 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) = 0.714181398558E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104719 0.000010297 -0.000029304 2 1 0.000008446 0.000000686 -0.000001713 3 1 0.000008714 -0.000001148 -0.000011211 4 6 0.000156902 -0.000008557 0.000038622 5 1 0.000013500 0.000001664 0.000012995 6 6 0.000155636 0.000008051 0.000036730 7 6 0.000105421 -0.000009300 -0.000028357 8 1 0.000013560 -0.000001338 0.000011820 9 1 0.000008386 -0.000000608 -0.000001912 10 1 0.000008603 0.000000959 -0.000010113 11 6 -0.000251871 0.000197277 -0.000004616 12 1 -0.000254879 -0.000130839 0.000178744 13 1 0.000214915 -0.000134533 -0.000182264 14 6 -0.000252506 -0.000197864 -0.000005063 15 1 0.000215107 0.000135577 -0.000182662 16 1 -0.000254650 0.000129677 0.000178305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254879 RMS 0.000121217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580046423 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 0.846912 -1.504528 0.629338 2 1 0 0.876651 -2.583875 0.599748 3 1 0 0.210454 -1.117539 1.413372 4 6 0 1.529134 -0.732693 -0.220447 5 1 0 2.156472 -1.182768 -0.996221 6 6 0 1.527348 0.735630 -0.220689 7 6 0 0.844189 1.506084 0.629597 8 1 0 2.152772 1.186974 -0.997270 9 1 0 0.871297 2.585491 0.599644 10 1 0 0.209540 1.117809 1.414457 11 6 0 -2.266286 0.661543 -0.423104 12 1 0 -1.469863 1.255695 -0.853622 13 1 0 -3.057862 1.259123 0.006974 14 6 0 -2.265083 -0.665829 -0.423232 15 1 0 -3.055575 -1.264925 0.006731 16 1 0 -1.467592 -1.258454 -0.853877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081456 1.804423 0.000000 4 C 1.335399 2.127282 2.134569 0.000000 5 H 2.112088 2.479548 3.097963 1.094507 0.000000 6 C 2.490752 3.480753 2.799750 1.468324 2.162752 7 C 3.010613 4.090197 2.810573 2.490752 3.405186 8 H 3.405188 4.289319 3.859349 2.162753 2.369745 9 H 4.090199 5.169369 3.848545 3.480753 4.289316 10 H 2.810571 3.848540 2.235349 2.799750 3.859348 11 C 3.935924 4.632173 3.559778 4.048479 4.826047 12 H 3.896851 4.728712 3.687135 3.653571 4.372269 13 H 4.824143 5.531764 4.278828 5.005955 5.844528 14 C 3.390550 3.820456 3.115355 3.800221 4.488395 15 H 3.959097 4.189714 3.559116 4.621086 5.308304 16 H 2.759965 3.060269 2.824201 3.107737 3.627648 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 1.094507 2.112088 0.000000 9 H 2.127283 1.080163 2.479549 0.000000 10 H 2.134569 1.081454 3.097962 1.804420 0.000000 11 C 3.799753 3.390646 4.487073 3.819950 3.116813 12 H 3.107144 2.759976 3.626133 3.059635 2.825524 13 H 4.620609 3.959122 5.307016 4.189129 3.560462 14 C 4.048165 3.936143 4.824919 4.631872 3.561211 15 H 5.005709 4.824376 5.843518 5.531507 4.280197 16 H 3.653350 3.897139 4.371238 4.728535 3.688461 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327372 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514151 3.099713 1.082891 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183470 1.9914065 1.4984664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420353653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173098371E-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 0.000103118 0.000000253 -0.000017866 2 1 0.000008894 0.000000001 -0.000001340 3 1 0.000004357 -0.000000091 -0.000005001 4 6 0.000163512 0.000000028 0.000030895 5 1 0.000018322 0.000000008 0.000006350 6 6 0.000161929 0.000000278 0.000029462 7 6 0.000104078 0.000000076 -0.000017295 8 1 0.000017801 0.000000019 0.000005895 9 1 0.000008777 0.000000026 -0.000001472 10 1 0.000004834 0.000000119 -0.000004614 11 6 -0.000254594 0.000000749 -0.000010017 12 1 -0.000002393 -0.000000858 0.000038198 13 1 -0.000040502 -0.000000869 -0.000040171 14 6 -0.000255076 -0.000001362 -0.000010795 15 1 -0.000040581 0.000000798 -0.000040296 16 1 -0.000002476 0.000000825 0.000038067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255076 RMS 0.000067297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004672834 Magnitude of analytic gradient = 0.0004662498 Magnitude of difference = 0.0000056002 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860370919 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23274 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854442 -1.504503 0.628260 2 1 0 0.884412 -2.583864 0.598842 3 1 0 0.214377 -1.117585 1.409405 4 6 0 1.540816 -0.732687 -0.218193 5 1 0 2.171961 -1.182774 -0.990898 6 6 0 1.538883 0.735647 -0.218567 7 6 0 0.851809 1.506085 0.628572 8 1 0 2.167688 1.186999 -0.992437 9 1 0 0.878930 2.585507 0.598596 10 1 0 0.213989 1.117886 1.410909 11 6 0 -2.284626 0.661516 -0.424054 12 1 0 -1.472797 1.255633 -0.826374 13 1 0 -3.091680 1.259093 -0.022286 14 6 0 -2.283467 -0.665849 -0.424252 15 1 0 -3.089476 -1.264958 -0.022661 16 1 0 -1.470612 -1.258425 -0.826765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081469 1.804421 0.000000 4 C 1.335400 2.127268 2.134634 0.000000 5 H 2.112117 2.479538 3.098037 1.094529 0.000000 6 C 2.490752 3.480753 2.799835 1.468335 2.162781 7 C 3.010589 4.090187 2.810634 2.490751 3.405209 8 H 3.405210 4.289333 3.859452 2.162780 2.369777 9 H 4.090190 5.169374 3.848627 3.480754 4.289331 10 H 2.810630 3.848620 2.235471 2.799833 3.859451 11 C 3.956356 4.649904 3.573764 4.076786 4.856324 12 H 3.892345 4.725401 3.671161 3.661306 4.388298 13 H 4.861333 5.564479 4.316057 5.046344 5.882758 14 C 3.414322 3.841999 3.131387 3.830413 4.520966 15 H 4.004444 4.232915 3.603884 4.664885 5.350417 16 H 2.753821 3.055369 2.803477 3.116963 3.647054 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 1.094527 2.112113 0.000000 9 H 2.127269 1.080178 2.479537 0.000000 10 H 2.134629 1.081464 3.098030 1.804414 0.000000 11 C 3.829744 3.414461 4.519102 3.841307 3.133439 12 H 3.116092 2.753795 3.644916 3.054459 2.805291 13 H 4.664187 4.004464 5.348583 4.232093 3.605750 14 C 4.076377 3.956727 4.854756 4.649547 3.575865 15 H 5.046039 4.861740 5.881354 5.564197 4.318095 16 H 3.661050 3.892835 4.386886 4.725232 3.673135 11 12 13 14 15 11 C 0.000000 12 H 1.083468 0.000000 13 H 1.081597 1.807582 0.000000 14 C 1.327365 2.123907 2.126073 0.000000 15 H 2.126077 3.100482 2.524052 1.081600 0.000000 16 H 2.123904 2.514060 3.100475 1.083465 1.807581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259135 1.9635593 1.4816716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9576803009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 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) = 0.713771705862E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098204 0.000007163 -0.000018325 2 1 0.000008006 0.000000495 -0.000001017 3 1 0.000008006 -0.000000778 -0.000007798 4 6 0.000136959 -0.000005818 0.000030940 5 1 0.000011860 0.000001194 0.000009634 6 6 0.000135141 0.000005058 0.000028320 7 6 0.000099228 -0.000005926 -0.000017014 8 1 0.000011859 -0.000000792 0.000008076 9 1 0.000007913 -0.000000406 -0.000001286 10 1 0.000007943 0.000000543 -0.000006357 11 6 -0.000226228 0.000182828 -0.000008557 12 1 -0.000243422 -0.000121577 0.000154819 13 1 0.000207186 -0.000124314 -0.000157933 14 6 -0.000227406 -0.000183429 -0.000009206 15 1 0.000207654 0.000125670 -0.000158497 16 1 -0.000242902 0.000120088 0.000154201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243422 RMS 0.000111105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575351763 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 0.854369 -1.504508 0.628300 2 1 0 0.884310 -2.583870 0.598848 3 1 0 0.214596 -1.117596 1.409675 4 6 0 1.540473 -0.732687 -0.218355 5 1 0 2.171355 -1.182774 -0.991262 6 6 0 1.538546 0.735646 -0.218725 7 6 0 0.851732 1.506090 0.628609 8 1 0 2.167103 1.186998 -0.992788 9 1 0 0.878833 2.585512 0.598606 10 1 0 0.214188 1.117897 1.411166 11 6 0 -2.284234 0.661517 -0.423941 12 1 0 -1.471887 1.255632 -0.823774 13 1 0 -3.091825 1.259087 -0.024704 14 6 0 -2.283075 -0.665848 -0.424138 15 1 0 -3.089621 -1.264948 -0.025079 16 1 0 -1.469702 -1.258427 -0.824166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081461 1.804416 0.000000 4 C 1.335391 2.127263 2.134616 0.000000 5 H 2.112095 2.479517 3.098008 1.094521 0.000000 6 C 2.490751 3.480753 2.799828 1.468335 2.162775 7 C 3.010599 4.090198 2.810646 2.490750 3.405198 8 H 3.405202 4.289325 3.859438 2.162776 2.369776 9 H 4.090201 5.169385 3.848643 3.480753 4.289321 10 H 2.810644 3.848636 2.235493 2.799827 3.859436 11 C 3.955970 4.649549 3.573729 4.076084 4.855465 12 H 3.890804 4.724118 3.669431 3.659817 4.387150 13 H 4.861720 5.564781 4.317231 5.046073 5.882005 14 C 3.413873 3.841566 3.131342 3.829665 4.520043 15 H 4.004915 4.233316 3.605285 4.664593 5.349591 16 H 2.751639 3.053382 2.801203 3.115215 3.645674 6 7 8 9 10 6 C 0.000000 7 C 1.335392 0.000000 8 H 1.094521 2.112095 0.000000 9 H 2.127264 1.080179 2.479519 0.000000 10 H 2.134615 1.081458 3.098007 1.804412 0.000000 11 C 3.829002 3.414008 4.518198 3.840879 3.133371 12 H 3.114350 2.751609 3.643559 3.052479 2.802994 13 H 4.663901 4.004931 5.347775 4.232498 3.607129 14 C 4.075680 3.956338 4.853914 4.649195 3.575809 15 H 5.045770 4.862121 5.880615 5.564499 4.319247 16 H 3.659568 3.891293 4.385759 4.723956 3.671390 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327366 2.123634 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082934 1.806300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260338 1.9642083 1.4820219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9669887293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764459708E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098321 0.000000306 -0.000009545 2 1 0.000008468 0.000000009 -0.000000658 3 1 0.000005197 -0.000000067 -0.000003318 4 6 0.000141555 0.000000034 0.000025614 5 1 0.000015202 0.000000000 0.000004893 6 6 0.000139318 0.000000236 0.000023590 7 6 0.000099697 0.000000078 -0.000008731 8 1 0.000014465 0.000000017 0.000004251 9 1 0.000008305 0.000000023 -0.000000843 10 1 0.000005873 0.000000108 -0.000002770 11 6 -0.000229179 0.000000713 -0.000013120 12 1 -0.000004343 -0.000000817 0.000033188 13 1 -0.000034210 -0.000000823 -0.000035576 14 6 -0.000229882 -0.000001348 -0.000014225 15 1 -0.000034324 0.000000772 -0.000035755 16 1 -0.000004462 0.000000760 0.000033003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229882 RMS 0.000060209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004179360 Magnitude of analytic gradient = 0.0004171429 Magnitude of difference = 0.0000051526 Angle between gradients (degrees)= 0.6986 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867843666 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49390 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49390 2 -0.04144 -11.23274 3 -0.04140 -10.97164 4 -0.04135 -10.71059 5 -0.04129 -10.44959 6 -0.04123 -10.18858 7 -0.04116 -9.92750 8 -0.04109 -9.66634 9 -0.04102 -9.40513 10 -0.04094 -9.14389 11 -0.04086 -8.88268 12 -0.04078 -8.62152 13 -0.04069 -8.36040 14 -0.04060 -8.09929 15 -0.04049 -7.83816 16 -0.04037 -7.57699 17 -0.04024 -7.31578 18 -0.04008 -7.05454 19 -0.03989 -6.79328 20 -0.03967 -6.53200 21 -0.03941 -6.27070 22 -0.03910 -6.00941 23 -0.03874 -5.74811 24 -0.03832 -5.48681 25 -0.03782 -5.22551 26 -0.03725 -4.96421 27 -0.03657 -4.70291 28 -0.03578 -4.44161 29 -0.03487 -4.18031 30 -0.03382 -3.91900 31 -0.03261 -3.65769 32 -0.03123 -3.39638 33 -0.02965 -3.13506 34 -0.02788 -2.87375 35 -0.02590 -2.61243 36 -0.02369 -2.35111 37 -0.02125 -2.08981 38 -0.01858 -1.82851 39 -0.01570 -1.56722 40 -0.01264 -1.30595 41 -0.00946 -1.04471 42 -0.00628 -0.78351 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52256 48 -0.01249 0.78384 49 -0.02126 1.04511 50 -0.03114 1.30638 51 -0.04158 1.56765 52 -0.05222 1.82892 53 -0.06274 2.09021 54 -0.07290 2.35150 55 -0.08244 2.61279 56 -0.09109 2.87408 57 -0.09858 3.13536 58 -0.10461 3.39660 59 -0.10886 3.65754 60 -0.11120 3.91546 61 -0.11226 4.16583 62 -0.11300 4.42646 63 -0.11358 4.68774 64 -0.11401 4.94906 65 -0.11432 5.21039 66 -0.11452 5.47173 67 -0.11462 5.73309 -------------------------------------------------------------------------- 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 0.854369 -1.504508 0.628300 2 1 0 0.884310 -2.583870 0.598848 3 1 0 0.214596 -1.117596 1.409675 4 6 0 1.540473 -0.732687 -0.218355 5 1 0 2.171355 -1.182774 -0.991262 6 6 0 1.538546 0.735646 -0.218725 7 6 0 0.851732 1.506090 0.628609 8 1 0 2.167103 1.186998 -0.992788 9 1 0 0.878833 2.585512 0.598606 10 1 0 0.214188 1.117897 1.411166 11 6 0 -2.284234 0.661517 -0.423941 12 1 0 -1.471887 1.255632 -0.823774 13 1 0 -3.091825 1.259087 -0.024704 14 6 0 -2.283075 -0.665848 -0.424138 15 1 0 -3.089621 -1.264948 -0.025079 16 1 0 -1.469702 -1.258427 -0.824166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081461 1.804416 0.000000 4 C 1.335391 2.127263 2.134616 0.000000 5 H 2.112095 2.479517 3.098008 1.094521 0.000000 6 C 2.490751 3.480753 2.799828 1.468335 2.162775 7 C 3.010599 4.090198 2.810646 2.490750 3.405198 8 H 3.405202 4.289325 3.859438 2.162776 2.369776 9 H 4.090201 5.169385 3.848643 3.480753 4.289321 10 H 2.810644 3.848636 2.235493 2.799827 3.859436 11 C 3.955970 4.649549 3.573729 4.076084 4.855465 12 H 3.890804 4.724118 3.669431 3.659817 4.387150 13 H 4.861720 5.564781 4.317231 5.046073 5.882005 14 C 3.413873 3.841566 3.131342 3.829665 4.520043 15 H 4.004915 4.233316 3.605285 4.664593 5.349591 16 H 2.751639 3.053382 2.801203 3.115215 3.645674 6 7 8 9 10 6 C 0.000000 7 C 1.335392 0.000000 8 H 1.094521 2.112095 0.000000 9 H 2.127264 1.080179 2.479519 0.000000 10 H 2.134615 1.081458 3.098007 1.804412 0.000000 11 C 3.829002 3.414008 4.518198 3.840879 3.133371 12 H 3.114350 2.751609 3.643559 3.052479 2.802994 13 H 4.663901 4.004931 5.347775 4.232498 3.607129 14 C 4.075680 3.956338 4.853914 4.649195 3.575809 15 H 5.045770 4.862121 5.880615 5.564499 4.319247 16 H 3.659568 3.891293 4.385759 4.723956 3.671390 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327366 2.123634 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082934 1.806300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260338 1.9642083 1.4820219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.36985 -0.03662 0.47502 0.36557 0.00412 2 1PX 0.06545 -0.02042 0.06618 -0.08790 0.02685 3 1PY 0.11127 -0.01431 0.01995 -0.09102 0.00644 4 1PZ -0.08304 0.01210 -0.08263 0.10781 -0.01288 5 2 H 1S 0.12371 -0.01016 0.21239 0.21837 -0.00269 6 3 H 1S 0.15105 -0.00530 0.16745 0.23257 -0.01437 7 4 C 1S 0.49951 -0.07296 0.32681 -0.29069 0.03016 8 1PX -0.06129 -0.00087 -0.06779 -0.15384 0.00615 9 1PY 0.05611 -0.01111 -0.22294 -0.22208 -0.01841 10 1PZ 0.07398 -0.00768 0.08344 0.18958 0.00147 11 5 H 1S 0.17748 -0.02868 0.14405 -0.20639 0.01940 12 6 C 1S 0.49952 -0.07298 -0.32679 -0.29069 -0.03019 13 1PX -0.06105 -0.00091 0.06819 -0.15423 -0.00613 14 1PY -0.05623 0.01110 -0.22280 0.22177 -0.01836 15 1PZ 0.07408 -0.00770 -0.08348 0.18962 -0.00143 16 7 C 1S 0.36986 -0.03668 -0.47502 0.36556 -0.00407 17 1PX 0.06560 -0.02043 -0.06613 -0.08801 -0.02683 18 1PY -0.11114 0.01428 0.01981 0.09085 0.00642 19 1PZ -0.08310 0.01210 0.08270 0.10786 0.01289 20 8 H 1S 0.17748 -0.02868 -0.14404 -0.20639 -0.01942 21 9 H 1S 0.12372 -0.01017 -0.21239 0.21837 0.00274 22 10 H 1S 0.15105 -0.00536 -0.16745 0.23257 0.01434 23 11 C 1S 0.07334 0.59535 -0.01440 -0.02062 0.44376 24 1PX 0.00919 -0.00143 -0.00513 0.01369 -0.00148 25 1PY -0.01895 -0.18299 -0.01087 0.01310 0.32416 26 1PZ 0.00006 0.00069 0.00044 0.00121 0.00102 27 12 H 1S 0.04038 0.22583 -0.01960 0.00581 0.30988 28 13 H 1S 0.02616 0.22913 -0.00772 -0.01075 0.31488 29 14 C 1S 0.07334 0.59535 0.01434 -0.02056 -0.44376 30 1PX 0.00916 -0.00175 0.00515 0.01372 0.00091 31 1PY 0.01896 0.18298 -0.01088 -0.01311 0.32416 32 1PZ 0.00007 0.00075 -0.00043 0.00121 -0.00092 33 15 H 1S 0.02616 0.22913 0.00770 -0.01072 -0.31488 34 16 H 1S 0.04037 0.22583 0.01958 0.00585 -0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S -0.23732 0.05450 -0.01206 0.01604 -0.01082 2 1PX 0.20591 0.08891 -0.04051 -0.27956 0.00129 3 1PY 0.13625 -0.36315 -0.02519 -0.11708 0.01284 4 1PZ -0.25460 -0.10559 -0.00086 0.34511 -0.05073 5 2 H 1S -0.19625 0.26262 0.01163 0.08464 -0.01303 6 3 H 1S -0.26025 -0.14080 0.00849 0.27945 -0.02733 7 4 C 1S 0.30568 -0.01049 -0.00458 -0.01041 -0.00014 8 1PX 0.08807 0.19458 0.00644 0.19463 -0.03820 9 1PY -0.16462 -0.30617 0.00611 0.29736 -0.02601 10 1PZ -0.10840 -0.23627 -0.05700 -0.23901 -0.00172 11 5 H 1S 0.26381 0.26117 0.02703 0.11400 -0.00778 12 6 C 1S -0.30567 -0.01049 -0.00468 -0.01040 -0.00031 13 1PX -0.08733 0.19362 0.00641 0.19521 -0.03781 14 1PY -0.16480 0.30656 -0.00615 -0.29697 0.02593 15 1PZ 0.10872 -0.23656 -0.05703 -0.23903 -0.00229 16 7 C 1S 0.23732 0.05450 -0.01201 0.01603 -0.01090 17 1PX -0.20580 0.08791 -0.04060 -0.27925 0.00129 18 1PY 0.13584 0.36333 0.02530 0.11651 -0.01148 19 1PZ 0.25492 -0.10582 -0.00078 0.34555 -0.05080 20 8 H 1S -0.26381 0.26118 0.02700 0.11401 -0.00737 21 9 H 1S 0.19624 0.26262 0.01181 0.08463 -0.01208 22 10 H 1S 0.26025 -0.14080 0.00847 0.27945 -0.02775 23 11 C 1S -0.02860 0.00430 0.00075 -0.00651 -0.00168 24 1PX 0.00681 -0.03100 0.49865 -0.03011 0.00616 25 1PY -0.02053 -0.00090 -0.00528 0.05558 0.61015 26 1PZ -0.00009 0.00623 -0.24616 0.03328 -0.00372 27 12 H 1S -0.01257 -0.01483 0.30131 -0.00138 0.24881 28 13 H 1S -0.02376 0.01764 -0.30532 0.04291 0.24458 29 14 C 1S 0.02865 0.00435 0.00075 -0.00655 -0.00168 30 1PX -0.00689 -0.03102 0.49864 -0.02995 0.00723 31 1PY -0.02049 0.00081 0.00622 -0.05561 -0.61013 32 1PZ 0.00010 0.00623 -0.24616 0.03325 -0.00391 33 15 H 1S 0.02383 0.01769 -0.30532 0.04285 0.24458 34 16 H 1S 0.01249 -0.01483 0.30131 -0.00136 0.24881 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04196 0.03546 0.00238 0.00781 -0.00030 2 1PX -0.02323 0.25013 -0.09660 0.01754 0.33171 3 1PY 0.49517 -0.11166 0.32643 0.01164 0.02161 4 1PZ 0.02523 -0.30263 0.07770 0.05929 0.27836 5 2 H 1S -0.33666 0.11972 -0.27380 -0.00780 -0.01647 6 3 H 1S 0.15320 -0.28755 0.20847 0.02928 0.01156 7 4 C 1S 0.04869 -0.08272 -0.05116 0.00699 -0.00377 8 1PX -0.18342 -0.22304 0.07094 0.03943 0.43343 9 1PY 0.01384 -0.00531 -0.42041 -0.00160 -0.02442 10 1PZ 0.22433 0.27597 -0.13537 0.00263 0.34226 11 5 H 1S -0.16873 -0.31504 0.23521 0.02221 0.01368 12 6 C 1S -0.04869 0.08272 -0.05113 -0.00736 -0.00345 13 1PX 0.18251 0.22075 0.06992 -0.03967 0.43496 14 1PY 0.01413 -0.00483 0.42053 0.00123 0.02574 15 1PZ -0.22511 -0.27785 -0.13549 -0.00418 0.34016 16 7 C 1S -0.04193 -0.03545 0.00246 -0.00780 -0.00068 17 1PX 0.02154 -0.25070 -0.09540 -0.01899 0.33118 18 1PY 0.49524 -0.11218 -0.32672 0.00925 -0.02042 19 1PZ -0.02567 0.30201 0.07836 -0.05915 0.27894 20 8 H 1S 0.16873 0.31506 0.23524 -0.02053 0.01529 21 9 H 1S 0.33670 -0.11974 -0.27384 0.00586 -0.01657 22 10 H 1S -0.15313 0.28757 0.20860 -0.02776 0.01243 23 11 C 1S 0.00135 -0.00416 -0.00351 0.00228 0.01226 24 1PX -0.00427 0.03635 0.00833 0.44932 0.01645 25 1PY 0.00037 -0.00294 -0.00470 0.00211 0.03792 26 1PZ 0.00025 -0.01400 0.03749 -0.22234 -0.05657 27 12 H 1S -0.00167 0.02499 -0.00772 0.34847 0.02904 28 13 H 1S 0.00318 -0.02946 0.00226 -0.34665 -0.00173 29 14 C 1S -0.00139 0.00414 -0.00352 -0.00233 0.01226 30 1PX 0.00406 -0.03647 0.01157 -0.44926 0.01556 31 1PY 0.00210 -0.00289 0.00471 0.00137 -0.03787 32 1PZ -0.00006 0.01401 0.03590 0.22277 -0.05612 33 15 H 1S -0.00375 0.02946 -0.00026 0.34666 -0.00100 34 16 H 1S 0.00084 -0.02507 -0.00521 -0.34857 0.02831 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00809 0.00072 -0.00044 0.00462 -0.00063 2 1PX 0.03150 -0.43651 0.43085 0.00817 0.32901 3 1PY -0.01778 -0.00225 0.00208 0.00200 0.00161 4 1PZ -0.00185 -0.35485 0.35132 0.01408 0.26837 5 2 H 1S 0.01238 -0.00022 0.00093 -0.00064 0.00116 6 3 H 1S -0.01804 0.00071 -0.00039 -0.00097 -0.00044 7 4 C 1S 0.00262 0.00006 0.00035 0.00017 0.00122 8 1PX 0.02535 -0.32856 -0.33882 -0.02300 -0.43790 9 1PY 0.01218 -0.00083 -0.00141 0.00072 -0.00059 10 1PZ 0.03136 -0.26742 -0.27546 -0.01897 -0.35605 11 5 H 1S -0.01034 -0.00041 0.00003 0.00104 -0.00091 12 6 C 1S 0.00264 -0.00008 0.00031 -0.00018 -0.00126 13 1PX 0.02546 0.32883 -0.33925 0.02303 0.43849 14 1PY -0.01211 0.00011 0.00039 0.00078 0.00067 15 1PZ 0.03122 0.26709 -0.27496 0.01893 0.35532 16 7 C 1S -0.00808 -0.00062 -0.00035 -0.00460 0.00079 17 1PX 0.03131 0.43713 0.43150 -0.00820 -0.32930 18 1PY 0.01782 -0.00108 -0.00088 0.00195 0.00052 19 1PZ -0.00182 0.35410 0.35055 -0.01404 -0.26800 20 8 H 1S -0.01024 0.00017 -0.00017 -0.00105 0.00063 21 9 H 1S 0.01234 0.00017 0.00090 0.00064 -0.00120 22 10 H 1S -0.01795 -0.00073 -0.00038 0.00095 0.00046 23 11 C 1S 0.00086 0.01345 0.00671 -0.00032 -0.00602 24 1PX 0.31452 0.04052 0.01151 0.31241 -0.02063 25 1PY 0.00171 0.00936 0.00705 -0.00026 -0.00403 26 1PZ 0.63035 -0.02643 0.00112 0.63342 -0.02660 27 12 H 1S 0.00205 0.02825 -0.00304 0.00097 0.00289 28 13 H 1S -0.00091 -0.02568 0.00073 -0.00059 0.00278 29 14 C 1S 0.00086 -0.01344 0.00671 0.00032 0.00603 30 1PX 0.31455 -0.04049 0.01153 -0.31241 0.02065 31 1PY -0.00135 0.00927 -0.00703 -0.00061 -0.00401 32 1PZ 0.63033 0.02648 0.00113 -0.63341 0.02659 33 15 H 1S -0.00093 0.02568 0.00073 0.00059 -0.00279 34 16 H 1S 0.00207 -0.02824 -0.00304 -0.00097 -0.00290 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09655 0.00393 -0.13917 0.03075 2 1PX -0.00399 -0.20167 -0.01262 0.02886 0.07848 3 1PY 0.14218 -0.02440 -0.01079 -0.17553 0.03588 4 1PZ 0.00259 0.24711 -0.00079 -0.03507 -0.08478 5 2 H 1S 0.22331 0.08131 -0.00868 -0.06330 -0.00064 6 3 H 1S -0.09147 -0.23751 -0.00123 0.23444 0.06948 7 4 C 1S 0.27561 -0.02254 0.00695 0.37241 -0.05968 8 1PX -0.01584 -0.25565 -0.00396 0.12679 0.05824 9 1PY 0.58445 -0.01545 -0.00373 -0.02112 0.03652 10 1PZ 0.01914 0.31409 0.00417 -0.15439 -0.07298 11 5 H 1S 0.05690 0.40062 0.00012 -0.45726 -0.02033 12 6 C 1S -0.27561 -0.02255 0.00699 -0.37253 0.05984 13 1PX 0.01431 -0.25499 -0.00397 -0.12651 -0.05833 14 1PY 0.58448 0.01495 0.00372 -0.02145 0.03650 15 1PZ -0.01944 0.31469 0.00416 0.15446 0.07309 16 7 C 1S 0.01078 -0.09655 0.00391 0.13924 -0.03082 17 1PX 0.00361 -0.20148 -0.01265 -0.02828 -0.07846 18 1PY 0.14219 0.02399 0.01079 -0.17579 0.03598 19 1PZ -0.00268 0.24734 -0.00077 0.03518 0.08494 20 8 H 1S -0.05690 0.40064 0.00009 0.45729 0.02027 21 9 H 1S -0.22332 0.08132 -0.00869 0.06343 0.00044 22 10 H 1S 0.09147 -0.23753 -0.00123 -0.23451 -0.06938 23 11 C 1S 0.00070 0.00046 -0.01227 0.00167 -0.05296 24 1PX 0.00025 -0.00231 0.38670 0.00009 -0.00725 25 1PY 0.00064 -0.00009 -0.01122 -0.01912 0.57271 26 1PZ -0.00124 0.00320 -0.19055 0.00286 0.00450 27 12 H 1S -0.00133 0.00360 -0.38523 0.01016 -0.25450 28 13 H 1S -0.00048 -0.00294 0.40621 0.00848 -0.26437 29 14 C 1S -0.00070 0.00047 -0.01226 -0.00170 0.05295 30 1PX -0.00024 -0.00229 0.38668 -0.00003 0.00624 31 1PY 0.00064 0.00007 0.01195 -0.01910 0.57272 32 1PZ 0.00124 0.00322 -0.19056 -0.00289 -0.00433 33 15 H 1S 0.00048 -0.00295 0.40621 -0.00842 0.26437 34 16 H 1S 0.00133 0.00359 -0.38523 -0.01018 0.25451 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S 0.15718 0.10597 0.43881 0.19619 0.10584 2 1PX 0.26270 0.05783 -0.09093 0.04604 0.20435 3 1PY 0.14536 0.44971 -0.05187 -0.37566 -0.14097 4 1PZ -0.32516 -0.07439 0.11174 -0.05378 -0.24842 5 2 H 1S -0.01048 0.34636 -0.33365 -0.46254 -0.21638 6 3 H 1S 0.22148 -0.17000 -0.37975 0.04891 0.22318 7 4 C 1S -0.26237 -0.25884 -0.05488 0.04522 -0.29539 8 1PX 0.20368 0.09878 0.08355 -0.08109 -0.06591 9 1PY 0.14884 0.16026 0.06684 0.23860 0.23809 10 1PZ -0.25198 -0.12198 -0.10319 0.09812 0.07927 11 5 H 1S -0.01720 0.10711 -0.03590 0.15047 0.33764 12 6 C 1S 0.26261 -0.25843 -0.05484 -0.04488 -0.29541 13 1PX -0.20386 0.09880 0.08347 0.08045 -0.06509 14 1PY 0.14858 -0.15988 -0.06680 0.23902 -0.23793 15 1PZ 0.25220 -0.12194 -0.10334 -0.09848 0.07941 16 7 C 1S -0.15726 0.10576 0.43896 -0.19609 0.10557 17 1PX -0.26258 0.05865 -0.09086 -0.04528 0.20354 18 1PY 0.14520 -0.44940 0.05188 -0.37585 0.14096 19 1PZ 0.32561 -0.07393 0.11186 0.05437 -0.24872 20 8 H 1S 0.01706 0.10691 -0.03586 -0.15089 0.33747 21 9 H 1S 0.01020 0.34638 -0.33391 0.46259 -0.21583 22 10 H 1S -0.22134 -0.17013 -0.37976 -0.04935 0.22314 23 11 C 1S 0.01781 -0.00389 0.02473 -0.02374 -0.01405 24 1PX 0.00440 0.00863 -0.00008 -0.00600 -0.00091 25 1PY -0.15515 -0.00327 0.01868 0.01382 -0.01067 26 1PZ 0.00008 -0.00316 0.00480 0.00237 -0.00155 27 12 H 1S 0.06656 -0.00503 -0.01677 0.01309 0.01182 28 13 H 1S 0.07051 0.01288 -0.02537 0.00505 0.01348 29 14 C 1S -0.01782 -0.00385 0.02473 0.02377 -0.01407 30 1PX -0.00416 0.00864 -0.00005 0.00599 -0.00092 31 1PY -0.15515 0.00351 -0.01867 0.01381 0.01067 32 1PZ -0.00012 -0.00315 0.00482 -0.00236 -0.00156 33 15 H 1S -0.07052 0.01297 -0.02538 -0.00507 0.01350 34 16 H 1S -0.06654 -0.00495 -0.01675 -0.01311 0.01182 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00452 0.04322 0.01842 -0.35973 2 1PX 0.00927 -0.02046 -0.00375 0.10607 3 1PY -0.01787 0.01869 -0.00293 -0.08849 4 1PZ 0.00032 0.01007 0.02268 -0.13193 5 2 H 1S -0.01592 -0.00639 -0.01743 0.14277 6 3 H 1S 0.01039 -0.04979 -0.03210 0.41819 7 4 C 1S 0.00189 0.00066 0.00815 -0.01971 8 1PX -0.00928 0.02401 0.00861 -0.18564 9 1PY 0.00840 -0.00396 -0.00606 0.00356 10 1PZ 0.01037 -0.02927 -0.00774 0.22799 11 5 H 1S 0.01100 -0.02641 -0.01603 0.21102 12 6 C 1S -0.00188 -0.00084 0.00817 0.01969 13 1PX 0.00925 -0.02416 0.00830 0.18535 14 1PY 0.00843 -0.00415 0.00598 0.00393 15 1PZ -0.01039 0.02948 -0.00739 -0.22817 16 7 C 1S 0.00452 -0.04363 0.01790 0.35966 17 1PX -0.00924 0.02048 -0.00338 -0.10562 18 1PY -0.01791 0.01866 0.00325 -0.08869 19 1PZ -0.00029 -0.01062 0.02261 0.13207 20 8 H 1S -0.01102 0.02677 -0.01572 -0.21098 21 9 H 1S 0.01595 0.00677 -0.01748 -0.14273 22 10 H 1S -0.01042 0.05053 -0.03147 -0.41808 23 11 C 1S 0.53882 -0.08106 -0.37314 -0.02242 24 1PX -0.07332 -0.43489 -0.01661 -0.04795 25 1PY -0.20260 0.02738 -0.29716 0.00452 26 1PZ 0.03628 0.21318 0.00852 0.02849 27 12 H 1S -0.21931 0.39514 0.38502 0.05716 28 13 H 1S -0.33567 -0.30449 0.35072 -0.02556 29 14 C 1S -0.53881 0.08970 -0.37115 0.02290 30 1PX 0.07367 0.43511 -0.00696 0.04794 31 1PY -0.20247 0.02130 0.29770 0.00422 32 1PZ -0.03634 -0.21332 0.00363 -0.02851 33 15 H 1S 0.33566 0.29627 0.35773 0.02509 34 16 H 1S 0.21929 -0.40396 0.37568 -0.05767 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03306 1.04388 3 1PY -0.03622 -0.03313 1.10281 4 1PZ 0.04073 -0.02975 0.04170 1.05698 5 2 H 1S 0.55677 0.04198 -0.80869 -0.04653 0.85258 6 3 H 1S 0.55286 -0.47302 0.31656 0.57916 -0.00078 7 4 C 1S 0.32463 0.25865 0.30638 -0.31953 -0.01507 8 1PX -0.26717 0.43245 -0.21774 0.65611 0.00770 9 1PY -0.27871 -0.20956 -0.11010 0.26154 -0.00175 10 1PZ 0.32932 0.65577 0.27349 0.15874 -0.00786 11 5 H 1S -0.00895 -0.01572 -0.00388 0.02027 -0.02247 12 6 C 1S -0.00330 0.00425 -0.02076 -0.00511 0.05296 13 1PX 0.00684 0.00669 -0.00168 -0.00165 -0.00485 14 1PY 0.01265 0.00791 0.03181 -0.01028 -0.07934 15 1PZ -0.00859 -0.00154 0.00202 0.00713 0.00594 16 7 C 1S -0.01945 0.00500 -0.01246 -0.00615 0.00669 17 1PX 0.00508 -0.16359 0.00158 -0.11555 -0.00336 18 1PY 0.01247 -0.00197 0.00438 0.00314 -0.00204 19 1PZ -0.00606 -0.11494 -0.00342 -0.11537 0.00374 20 8 H 1S 0.03978 0.02538 0.03294 -0.03142 -0.01331 21 9 H 1S 0.00669 -0.00334 0.00203 0.00377 0.00712 22 10 H 1S 0.00206 0.00030 0.01239 -0.00002 -0.00271 23 11 C 1S -0.00076 -0.00155 -0.00084 -0.00235 0.00058 24 1PX -0.00346 -0.00028 -0.00129 -0.00531 0.00074 25 1PY -0.00054 -0.00245 -0.00010 -0.00212 -0.00027 26 1PZ -0.00536 0.00547 -0.00230 -0.00446 0.00091 27 12 H 1S 0.00019 -0.00070 0.00044 -0.00089 0.00036 28 13 H 1S -0.00063 0.00031 0.00050 0.00025 -0.00045 29 14 C 1S -0.00765 0.00579 -0.00011 -0.00005 -0.00094 30 1PX -0.00578 -0.00334 0.00147 -0.00466 -0.00027 31 1PY 0.00453 -0.00170 0.00018 0.00076 0.00049 32 1PZ 0.00269 -0.01060 0.00023 -0.00609 0.00128 33 15 H 1S 0.00076 -0.00159 0.00022 -0.00059 0.00012 34 16 H 1S 0.00614 -0.01976 0.00013 -0.01630 0.00640 6 7 8 9 10 6 3 H 1S 0.84515 7 4 C 1S 0.00440 1.10525 8 1PX 0.00999 0.03922 1.00696 9 1PY 0.01017 -0.01503 -0.02135 0.98064 10 1PZ -0.01285 -0.04874 -0.03375 0.02621 1.02170 11 5 H 1S 0.08889 0.56175 0.46509 -0.33105 -0.56983 12 6 C 1S -0.02034 0.26360 -0.01941 0.47547 0.02238 13 1PX 0.00046 -0.01813 0.18817 -0.01729 0.08544 14 1PY 0.02746 -0.47551 0.01959 -0.67125 -0.02159 15 1PZ -0.00047 0.02265 0.08529 0.02223 0.15227 16 7 C 1S 0.00206 -0.00330 0.00687 -0.01264 -0.00858 17 1PX 0.00028 0.00415 0.00667 -0.00794 -0.00139 18 1PY -0.01239 0.02077 0.00157 0.03179 -0.00206 19 1PZ -0.00005 -0.00515 -0.00180 0.01029 0.00716 20 8 H 1S 0.00670 -0.02343 0.00349 -0.02479 -0.00389 21 9 H 1S -0.00271 0.05296 -0.00506 0.07933 0.00590 22 10 H 1S 0.03339 -0.02034 0.00052 -0.02746 -0.00047 23 11 C 1S 0.00058 -0.00059 0.00085 -0.00033 0.00051 24 1PX 0.00064 -0.00061 0.00425 -0.00023 0.00399 25 1PY -0.00128 -0.00045 0.00254 -0.00024 0.00180 26 1PZ 0.00026 0.00010 0.00628 -0.00008 0.00579 27 12 H 1S 0.00145 0.00087 -0.00176 0.00105 -0.00060 28 13 H 1S 0.00019 -0.00006 0.00169 0.00027 0.00140 29 14 C 1S -0.00003 -0.00207 0.01070 0.00051 0.00802 30 1PX 0.00421 -0.00218 0.01193 0.00099 0.00929 31 1PY 0.00108 0.00154 -0.00909 -0.00029 -0.00669 32 1PZ 0.00920 0.00126 -0.00547 -0.00020 -0.00428 33 15 H 1S 0.00227 0.00064 -0.00234 -0.00021 -0.00140 34 16 H 1S 0.00905 0.00290 -0.00699 -0.00101 -0.00245 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S -0.02343 1.10525 13 1PX 0.00351 0.03911 1.00674 14 1PY 0.02480 0.01510 0.02138 0.98073 15 1PZ -0.00384 -0.04880 -0.03367 -0.02630 1.02183 16 7 C 1S 0.03978 0.32463 -0.26742 0.27817 0.32957 17 1PX 0.02517 0.25897 0.43335 0.21088 0.65595 18 1PY -0.03289 -0.30586 0.21906 -0.10924 -0.27198 19 1PZ -0.03164 -0.31977 0.65627 -0.26004 0.15698 20 8 H 1S -0.01268 0.56175 0.46339 0.33198 -0.57067 21 9 H 1S -0.01331 -0.01507 0.00769 0.00177 -0.00787 22 10 H 1S 0.00670 0.00440 0.01000 -0.01015 -0.01286 23 11 C 1S 0.00013 -0.00208 0.01072 -0.00049 0.00801 24 1PX -0.00012 -0.00218 0.01192 -0.00096 0.00926 25 1PY 0.00001 -0.00155 0.00913 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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 1.02806 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11009 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03317 32 1PZ 0.00000 1.02808 33 15 H 1S 0.00000 0.00000 0.85995 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04388 3 1PY 1.10281 4 1PZ 1.05698 5 2 H 1S 0.85258 6 3 H 1S 0.84515 7 4 C 1S 1.10525 8 1PX 1.00696 9 1PY 0.98064 10 1PZ 1.02170 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 1.00674 14 1PY 0.98073 15 1PZ 1.02183 16 7 C 1S 1.12079 17 1PX 1.04357 18 1PY 1.10294 19 1PZ 1.05714 20 8 H 1S 0.86293 21 9 H 1S 0.85258 22 10 H 1S 0.84516 23 11 C 1S 1.11725 24 1PX 1.11008 25 1PY 1.03318 26 1PZ 1.02806 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.11009 31 1PY 1.03317 32 1PZ 1.02808 33 15 H 1S 0.85995 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324451 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845157 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859953 0.000000 0.000000 0.000000 14 C 0.000000 4.288590 0.000000 0.000000 15 H 0.000000 0.000000 0.859952 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.324451 2 H 0.147424 3 H 0.154852 4 C -0.114545 5 H 0.137067 6 C -0.114548 7 C -0.324441 8 H 0.137067 9 H 0.147424 10 H 0.154843 11 C -0.288571 12 H 0.148186 13 H 0.140047 14 C -0.288590 15 H 0.140048 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022175 4 C 0.022522 6 C 0.022520 7 C -0.022175 11 C -0.000338 14 C -0.000355 APT charges: 1 1 C -0.324451 2 H 0.147424 3 H 0.154852 4 C -0.114545 5 H 0.137067 6 C -0.114548 7 C -0.324441 8 H 0.137067 9 H 0.147424 10 H 0.154843 11 C -0.288571 12 H 0.148186 13 H 0.140047 14 C -0.288590 15 H 0.140048 16 H 0.148187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022175 4 C 0.022522 6 C 0.022520 7 C -0.022175 11 C -0.000338 14 C -0.000355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329669887293D+02 E-N=-2.239820693949D+02 KE=-2.079569099001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981817 -0.986467 3 O -0.940471 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681788 7 O -0.620686 -0.599656 8 O -0.584404 -0.577317 9 O -0.550377 -0.498393 10 O -0.526688 -0.485385 11 O -0.520762 -0.505439 12 O -0.455668 -0.459176 13 O -0.439381 -0.442312 14 O -0.438292 -0.466741 15 O -0.436704 -0.417868 16 O -0.387497 -0.375511 17 O -0.350912 -0.350706 18 V 0.011036 -0.262945 19 V 0.046791 -0.239684 20 V 0.073962 -0.220878 21 V 0.161493 -0.180548 22 V 0.190058 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215856 -0.145936 27 V 0.216130 -0.181608 28 V 0.230465 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191208 33 V 0.243686 -0.218527 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569099001D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.026 52.733 -15.583 -0.011 24.007 This type of calculation cannot be archived. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 13:09:56 2018.