Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_1\E1_IRC1_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,18=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=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37716 0.34483 0. H 0.20778 0.86349 -0.7591 C -1.2593 1.04743 0.79486 H -1.37523 2.11765 0.68628 H -1.57392 0.6766 1.76542 C -1.25265 -1.77319 0.79461 H -1.36413 -2.8438 0.68546 H -1.56916 -1.40407 1.76516 C -0.37395 -1.06634 -0.00019 H 0.21325 -1.58211 -0.75952 C -3.09107 -1.05722 0.03116 H -3.61704 -1.61427 0.79633 H -2.92649 -1.60942 -0.88621 C -3.09366 0.32446 0.03096 H -2.93132 0.87688 -0.88672 H -3.62246 0.87966 0.79558 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 -0.377155 0.344828 0.000000 2 1 0 0.207776 0.863488 -0.759095 3 6 0 -1.259301 1.047432 0.794857 4 1 0 -1.375231 2.117650 0.686277 5 1 0 -1.573924 0.676596 1.765416 6 6 0 -1.252647 -1.773191 0.794609 7 1 0 -1.364131 -2.843796 0.685458 8 1 0 -1.569161 -1.404065 1.765161 9 6 0 -0.373952 -1.066344 -0.000185 10 1 0 0.213248 -1.582109 -0.759518 11 6 0 -3.091070 -1.057220 0.031160 12 1 0 -3.617042 -1.614265 0.796328 13 1 0 -2.926493 -1.609418 -0.886207 14 6 0 -3.093655 0.324464 0.030963 15 1 0 -2.931319 0.876877 -0.886722 16 1 0 -3.622455 0.879662 0.795579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379722 2.144975 0.000000 4 H 2.147098 2.483533 1.081941 0.000000 5 H 2.158476 3.095568 1.085584 1.811258 0.000000 6 C 2.425674 3.391004 2.820631 3.894279 2.654645 7 H 3.407535 4.278035 3.894177 4.961458 3.688290 8 H 2.755957 3.830296 2.654683 3.688370 2.080666 9 C 1.411176 2.153742 2.425692 3.407581 2.755924 10 H 2.153725 2.445603 3.391013 4.278061 3.830277 11 C 3.054839 3.898206 2.892779 3.667844 2.883660 12 H 3.868986 4.815375 3.555781 4.354884 3.218929 13 H 3.332201 3.994379 3.558702 4.332454 3.753186 14 C 2.716753 3.437177 2.114491 2.568644 2.332789 15 H 2.755559 3.141717 2.377486 2.536780 2.986046 16 H 3.383928 4.133756 2.369102 2.567991 2.275588 6 7 8 9 10 6 C 0.000000 7 H 1.081914 0.000000 8 H 1.085544 1.811249 0.000000 9 C 1.379650 2.147067 2.158478 0.000000 10 H 2.144918 2.483533 3.095591 1.089681 0.000000 11 C 2.115483 2.569490 2.333081 2.717314 3.437906 12 H 2.369731 2.568978 2.275223 3.384122 4.134345 13 H 2.377756 2.536690 2.985678 2.755981 3.142415 14 C 2.893548 3.668445 2.884326 3.054849 3.898139 15 H 3.559168 4.332578 3.753752 3.331994 3.993882 16 H 3.557193 4.356179 3.220484 3.869490 4.815731 11 12 13 14 15 11 C 0.000000 12 H 1.082787 0.000000 13 H 1.083315 1.818737 0.000000 14 C 1.381686 2.149043 2.146868 0.000000 15 H 2.146802 3.083612 2.486300 1.083355 0.000000 16 H 2.149004 2.493933 3.083551 1.082826 1.818740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3989614 3.8658216 2.4554519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0447923518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860170219 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05765 -0.95269 -0.92623 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58824 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03068 0.09825 0.18493 0.19367 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21630 0.21824 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153958 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268362 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268538 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850784 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280404 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862556 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280292 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.862547 Mulliken charges: 1 1 C -0.153958 2 H 0.137505 3 C -0.268362 4 H 0.134657 5 H 0.149206 6 C -0.268538 7 H 0.134674 8 H 0.149216 9 C -0.153797 10 H 0.137495 11 C -0.280404 12 H 0.137444 13 H 0.143857 14 C -0.280292 15 H 0.143845 16 H 0.137453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016454 3 C 0.015500 6 C 0.015353 9 C -0.016302 11 C 0.000897 14 C 0.001006 APT charges: 1 1 C -0.153958 2 H 0.137505 3 C -0.268362 4 H 0.134657 5 H 0.149206 6 C -0.268538 7 H 0.134674 8 H 0.149216 9 C -0.153797 10 H 0.137495 11 C -0.280404 12 H 0.137444 13 H 0.143857 14 C -0.280292 15 H 0.143845 16 H 0.137453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016454 3 C 0.015500 6 C 0.015353 9 C -0.016302 11 C 0.000897 14 C 0.001006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0004 Z= 0.1477 Tot= 0.5516 N-N= 1.440447923518D+02 E-N=-2.461395791457D+02 KE=-2.102702212362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.450 -0.009 60.146 -7.659 -0.020 24.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010087 0.000020849 -0.000000205 2 1 -0.000000418 0.000000241 -0.000001111 3 6 0.000081018 0.000025266 0.000035713 4 1 -0.000005290 -0.000006274 -0.000003258 5 1 -0.000010941 -0.000000131 -0.000012658 6 6 0.000041112 -0.000029790 0.000027761 7 1 0.000000409 -0.000000374 0.000003138 8 1 -0.000010266 0.000003350 -0.000006348 9 6 0.000002565 -0.000010342 -0.000014743 10 1 0.000000499 0.000000053 -0.000000693 11 6 -0.000061959 0.000033838 -0.000019867 12 1 0.000011039 -0.000000091 0.000003205 13 1 0.000022166 -0.000001370 0.000007081 14 6 -0.000101869 -0.000034927 -0.000035524 15 1 0.000020458 0.000000843 0.000011833 16 1 0.000021564 -0.000001140 0.000005677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101869 RMS 0.000026296 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 0.2615 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233666 0.702402 -0.283017 2 1 0 1.822186 1.229563 -1.033181 3 6 0 0.332592 1.405937 0.509549 4 1 0 0.228750 2.477858 0.402051 5 1 0 0.048560 1.043930 1.493634 6 6 0 0.339242 -1.404948 0.509312 7 1 0 0.239817 -2.477198 0.401224 8 1 0 0.053338 -1.044513 1.493383 9 6 0 1.236843 -0.697086 -0.283199 10 1 0 1.827673 -1.221338 -1.033606 11 6 0 -1.465697 -0.701068 -0.243120 12 1 0 -2.018090 -1.248207 0.511215 13 1 0 -1.327348 -1.243362 -1.171225 14 6 0 -1.468297 0.695208 -0.243305 15 1 0 -1.332147 1.237606 -1.171729 16 1 0 -2.023516 1.240375 0.510449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.391063 2.151747 0.000000 4 H 2.152074 2.481365 1.082291 0.000000 5 H 2.162778 3.092734 1.086346 1.811125 0.000000 6 C 2.422541 3.393974 2.810893 3.885859 2.655257 7 H 3.400849 4.278023 3.885753 4.955068 3.691650 8 H 2.756897 3.831941 2.655300 3.691731 2.088449 9 C 1.399491 2.148739 2.422565 3.400896 2.756862 10 H 2.148720 2.450907 3.393989 4.278050 3.831921 11 C 3.042677 3.893804 2.870509 3.659641 2.890382 12 H 3.874222 4.824130 3.545446 4.352445 3.238840 13 H 3.336720 4.006742 3.549533 4.329448 3.771777 14 C 2.702265 3.425890 2.077288 2.544464 2.332257 15 H 2.767608 3.157385 2.372000 2.539963 3.007993 16 H 3.395326 4.143952 2.361918 2.572124 2.301900 6 7 8 9 10 6 C 0.000000 7 H 1.082260 0.000000 8 H 1.086301 1.811124 0.000000 9 C 1.390981 2.152043 2.162783 0.000000 10 H 2.151682 2.481371 3.092766 1.089509 0.000000 11 C 2.078318 2.545308 2.332566 2.702840 3.426635 12 H 2.362537 2.573064 2.301512 3.395499 4.144524 13 H 2.372306 2.539872 3.007652 2.768046 3.158097 14 C 2.871287 3.660223 2.891036 3.042673 3.893731 15 H 3.550005 4.329552 3.772328 3.336500 4.006238 16 H 3.546880 4.353728 3.240400 3.874735 4.824499 11 12 13 14 15 11 C 0.000000 12 H 1.083291 0.000000 13 H 1.083790 1.818723 0.000000 14 C 1.396279 2.156023 2.153824 0.000000 15 H 2.153743 3.079300 2.480973 1.083837 0.000000 16 H 2.155975 2.488588 3.079225 1.083337 1.818714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148016 3.9043271 2.4734943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1626132432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 3.040650 0.686750 -0.530131 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111566611673 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002136209 -0.005667153 -0.002608771 2 1 0.000440085 0.000182115 0.000566185 3 6 -0.015715526 -0.003676073 -0.003180617 4 1 -0.000261228 -0.000210960 -0.000176350 5 1 0.001135733 0.000425490 0.000464209 6 6 -0.015759075 0.003601636 -0.003179079 7 1 -0.000257852 0.000203427 -0.000170629 8 1 0.001138449 -0.000417017 0.000471183 9 6 0.002123459 0.005687807 -0.002620850 10 1 0.000442079 -0.000179953 0.000566557 11 6 0.013936580 -0.008085419 0.005627452 12 1 -0.000786341 0.000321096 -0.000478134 13 1 -0.000835784 0.000317605 -0.000215507 14 6 0.013873594 0.008145520 0.005621503 15 1 -0.000834656 -0.000321338 -0.000209874 16 1 -0.000775725 -0.000326783 -0.000477280 ------------------------------------------------------------------- Cartesian Forces: Max 0.015759075 RMS 0.005040004 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 = 0.000020226 at pt 45 Maximum DWI gradient std dev = 0.028670936 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 0.26138 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235957 0.696232 -0.285829 2 1 0 1.828589 1.232379 -1.025821 3 6 0 0.315311 1.401881 0.505755 4 1 0 0.225796 2.475580 0.399850 5 1 0 0.063260 1.049024 1.502190 6 6 0 0.321913 -1.400963 0.505516 7 1 0 0.236883 -2.474950 0.399084 8 1 0 0.068077 -1.049517 1.501960 9 6 0 1.239108 -0.690902 -0.286015 10 1 0 1.834103 -1.224124 -1.026239 11 6 0 -1.450227 -0.709707 -0.236844 12 1 0 -2.029929 -1.244918 0.505835 13 1 0 -1.338588 -1.240078 -1.175639 14 6 0 -1.452899 0.703904 -0.237033 15 1 0 -1.343384 1.234290 -1.176114 16 1 0 -2.035285 1.237018 0.505107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089152 0.000000 3 C 1.404327 2.159737 0.000000 4 H 2.157930 2.479321 1.082617 0.000000 5 H 2.167185 3.088825 1.086702 1.810148 0.000000 6 C 2.420730 3.398464 2.802852 3.879174 2.657573 7 H 3.394650 4.278804 3.879090 4.950543 3.696671 8 H 2.758220 3.833553 2.657612 3.696733 2.098546 9 C 1.387138 2.143317 2.420752 3.394676 2.758195 10 H 2.143304 2.456509 3.398475 4.278807 3.833541 11 C 3.032268 3.891634 2.850856 3.655200 2.899658 12 H 3.880826 4.834370 3.536339 4.352199 3.261339 13 H 3.342056 4.020758 3.541527 4.328462 3.791561 14 C 2.689309 3.416084 2.040949 2.522395 2.332969 15 H 2.781207 3.175532 2.368130 2.546918 3.030888 16 H 3.408673 4.156114 2.356370 2.580233 2.330967 6 7 8 9 10 6 C 0.000000 7 H 1.082592 0.000000 8 H 1.086668 1.810163 0.000000 9 C 1.404263 2.157925 2.167204 0.000000 10 H 2.159691 2.479360 3.088871 1.089163 0.000000 11 C 2.041914 2.523257 2.333271 2.689850 3.416810 12 H 2.357013 2.581242 2.330681 3.408895 4.156733 13 H 2.368423 2.546913 3.030603 2.781643 3.176247 14 C 2.851631 3.655833 2.900335 3.032290 3.891596 15 H 3.541984 4.328620 3.792107 3.341841 4.020284 16 H 3.537701 4.353469 3.262834 3.881288 4.834708 11 12 13 14 15 11 C 0.000000 12 H 1.083549 0.000000 13 H 1.084017 1.818057 0.000000 14 C 1.413613 2.163960 2.161738 0.000000 15 H 2.161658 3.073560 2.474372 1.084055 0.000000 16 H 2.163913 2.481942 3.073483 1.083585 1.818032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258319 3.9381485 2.4885707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2396134684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000197 0.000000 0.000169 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107325154112 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004047750 -0.010419015 -0.005160721 2 1 0.001039053 0.000453931 0.001251335 3 6 -0.032808021 -0.007906407 -0.007409016 4 1 -0.000489333 -0.000407019 -0.000359903 5 1 0.002342304 0.000872890 0.001114163 6 6 -0.032848273 0.007770727 -0.007398000 7 1 -0.000493249 0.000405727 -0.000358908 8 1 0.002347392 -0.000861404 0.001115195 9 6 0.004000199 0.010439440 -0.005158615 10 1 0.001041895 -0.000449572 0.001251814 11 6 0.029452651 -0.016163393 0.012046637 12 1 -0.001754660 0.000638808 -0.000956494 13 1 -0.001752401 0.000631093 -0.000540997 14 6 0.029376355 0.016279721 0.012058273 15 1 -0.001748247 -0.000637184 -0.000538640 16 1 -0.001753413 -0.000648342 -0.000956123 ------------------------------------------------------------------- Cartesian Forces: Max 0.032848273 RMS 0.010484500 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 = 0.000013390 at pt 17 Maximum DWI gradient std dev = 0.010536615 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 0.52274 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238072 0.690875 -0.288561 2 1 0 1.835523 1.235460 -1.017791 3 6 0 0.297937 1.397748 0.501724 4 1 0 0.222770 2.473231 0.397615 5 1 0 0.077739 1.054373 1.509720 6 6 0 0.304518 -1.396902 0.501491 7 1 0 0.233830 -2.472608 0.396852 8 1 0 0.082588 -1.054797 1.509498 9 6 0 1.241198 -0.685534 -0.288746 10 1 0 1.841056 -1.227176 -1.018206 11 6 0 -1.434601 -0.718201 -0.230415 12 1 0 -2.041331 -1.241076 0.500187 13 1 0 -1.349456 -1.236252 -1.179450 14 6 0 -1.437312 0.712459 -0.230598 15 1 0 -1.354225 1.230425 -1.179909 16 1 0 -2.046681 1.233113 0.499456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088713 0.000000 3 C 1.417065 2.167818 0.000000 4 H 2.162977 2.477181 1.083122 0.000000 5 H 2.170787 3.083976 1.087404 1.808582 0.000000 6 C 2.419611 3.403164 2.794658 3.872390 2.660207 7 H 3.389089 4.279767 3.872308 4.945852 3.701680 8 H 2.759625 3.834742 2.660255 3.701745 2.109175 9 C 1.376413 2.138913 2.419638 3.389113 2.759600 10 H 2.138900 2.462642 3.403180 4.279768 3.834731 11 C 3.021929 3.889790 2.831070 3.650554 2.908137 12 H 3.887035 4.844325 3.526410 4.351178 3.283093 13 H 3.347059 4.034797 3.532451 4.326580 3.809919 14 C 2.676099 3.406560 2.004247 2.500168 2.332593 15 H 2.793853 3.193869 2.363372 2.553441 3.052150 16 H 3.421198 4.168159 2.350392 2.588179 2.359182 6 7 8 9 10 6 C 0.000000 7 H 1.083093 0.000000 8 H 1.087367 1.808603 0.000000 9 C 1.417000 2.162977 2.170810 0.000000 10 H 2.167772 2.477230 3.084026 1.088723 0.000000 11 C 2.005208 2.501014 2.332908 2.676634 3.407286 12 H 2.351019 2.589152 2.358907 3.421409 4.168770 13 H 2.363684 2.553448 3.051904 2.794304 3.194597 14 C 2.831843 3.651173 2.908818 3.021951 3.889757 15 H 3.532900 4.326724 3.810457 3.346833 4.034323 16 H 3.527764 4.352427 3.284585 3.887495 4.844669 11 12 13 14 15 11 C 0.000000 12 H 1.084112 0.000000 13 H 1.084570 1.816561 0.000000 14 C 1.430663 2.171448 2.169220 0.000000 15 H 2.169134 3.066456 2.466681 1.084612 0.000000 16 H 2.171400 2.474194 3.066367 1.084153 1.816527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4370815 3.9730068 2.5034724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3260533996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000156 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100413885142 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005000364 -0.012391157 -0.006882252 2 1 0.001583104 0.000717411 0.001895057 3 6 -0.046193629 -0.011504701 -0.011337000 4 1 -0.000729014 -0.000573035 -0.000531409 5 1 0.003163396 0.001239993 0.001416755 6 6 -0.046248465 0.011316518 -0.011320255 7 1 -0.000735900 0.000571139 -0.000531730 8 1 0.003171047 -0.001225057 0.001418919 9 6 0.004944035 0.012416523 -0.006878002 10 1 0.001587283 -0.000710876 0.001895573 11 6 0.041957041 -0.021836525 0.017416975 12 1 -0.002368991 0.000969178 -0.001334729 13 1 -0.002314252 0.000958452 -0.000665623 14 6 0.041858170 0.022001660 0.017436132 15 1 -0.002306816 -0.000966652 -0.000662183 16 1 -0.002367371 -0.000982871 -0.001336229 ------------------------------------------------------------------- Cartesian Forces: Max 0.046248465 RMS 0.014716219 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 = 0.000021106 at pt 28 Maximum DWI gradient std dev = 0.006522022 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 0.78410 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239828 0.686526 -0.291090 2 1 0 1.842906 1.238874 -1.009007 3 6 0 0.280471 1.393339 0.497242 4 1 0 0.219263 2.470663 0.395114 5 1 0 0.091483 1.059825 1.515987 6 6 0 0.287030 -1.392563 0.497015 7 1 0 0.230291 -2.470048 0.394347 8 1 0 0.096367 -1.060184 1.515776 9 6 0 1.242935 -0.681176 -0.291273 10 1 0 1.848458 -1.230559 -1.009420 11 6 0 -1.418623 -0.726244 -0.223736 12 1 0 -2.051781 -1.236694 0.494462 13 1 0 -1.359387 -1.231897 -1.182406 14 6 0 -1.421371 0.720565 -0.223912 15 1 0 -1.364119 1.226034 -1.182850 16 1 0 -2.057124 1.228670 0.493724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088207 0.000000 3 C 1.428782 2.175741 0.000000 4 H 2.166927 2.474889 1.083883 0.000000 5 H 2.173379 3.078170 1.088480 1.806418 0.000000 6 C 2.418997 3.407831 2.785910 3.865164 2.662846 7 H 3.384221 4.280892 3.865083 4.940723 3.706393 8 H 2.761026 3.835439 2.662909 3.706463 2.120015 9 C 1.367706 2.135813 2.419030 3.384246 2.760999 10 H 2.135801 2.469440 3.407853 4.280892 3.835427 11 C 3.011282 3.887919 2.810581 3.644978 2.914979 12 H 3.892372 4.853601 3.515178 4.348793 3.303194 13 H 3.351225 4.048389 3.521678 4.323153 3.826008 14 C 2.662265 3.397135 1.966966 2.477441 2.330466 15 H 2.804790 3.211759 2.356985 2.558548 3.070851 16 H 3.432164 4.179538 2.343390 2.595035 2.385381 6 7 8 9 10 6 C 0.000000 7 H 1.083851 0.000000 8 H 1.088440 1.806448 0.000000 9 C 1.428714 2.166930 2.173406 0.000000 10 H 2.175696 2.474947 3.078225 1.088217 0.000000 11 C 1.967922 2.478265 2.330797 2.662796 3.397860 12 H 2.344001 2.595966 2.385116 3.432366 4.180140 13 H 2.357320 2.558563 3.070650 2.805261 3.212506 14 C 2.811349 3.645579 2.915666 3.011303 3.887891 15 H 3.522115 4.323277 3.826538 3.350984 4.047911 16 H 3.516523 4.350018 3.304689 3.892830 4.853949 11 12 13 14 15 11 C 0.000000 12 H 1.085015 0.000000 13 H 1.085468 1.814200 0.000000 14 C 1.446812 2.178151 2.175928 0.000000 15 H 2.175836 3.057987 2.457936 1.085513 0.000000 16 H 2.178101 2.465370 3.057881 1.085059 1.814156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497541 4.0102835 2.5188365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4336976970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916431924082E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.17D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004828859 -0.011834761 -0.007531410 2 1 0.001973417 0.000930675 0.002426160 3 6 -0.054743904 -0.014343838 -0.014758937 4 1 -0.000998982 -0.000721762 -0.000700035 5 1 0.003496408 0.001463904 0.001366814 6 6 -0.054817974 0.014124878 -0.014739918 7 1 -0.001007912 0.000719164 -0.000701028 8 1 0.003506220 -0.001447813 0.001369630 9 6 0.004776096 0.011860450 -0.007526495 10 1 0.001978704 -0.000922580 0.002426796 11 6 0.050537434 -0.024365337 0.021309343 12 1 -0.002529227 0.001261604 -0.001558345 13 1 -0.002452428 0.001247136 -0.000578760 14 6 0.050422353 0.024560635 0.021331251 15 1 -0.002442346 -0.001255545 -0.000574673 16 1 -0.002526718 -0.001276808 -0.001560391 ------------------------------------------------------------------- Cartesian Forces: Max 0.054817974 RMS 0.017428077 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 = 0.000018860 at pt 45 Maximum DWI gradient std dev = 0.004539452 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 1.04546 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241195 0.683106 -0.293396 2 1 0 1.850607 1.242588 -0.999478 3 6 0 0.262965 1.388646 0.492285 4 1 0 0.215126 2.467853 0.392276 5 1 0 0.104184 1.065262 1.520872 6 6 0 0.269498 -1.387939 0.492064 7 1 0 0.226119 -2.467250 0.391505 8 1 0 0.109106 -1.065563 1.520672 9 6 0 1.244287 -0.677748 -0.293578 10 1 0 1.856181 -1.234242 -0.999889 11 6 0 -1.402312 -0.733761 -0.216810 12 1 0 -2.060962 -1.231823 0.488808 13 1 0 -1.368091 -1.227062 -1.184414 14 6 0 -1.405097 0.728144 -0.216979 15 1 0 -1.372784 1.221170 -1.184842 16 1 0 -2.066295 1.223744 0.488062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 C 1.439450 2.183414 0.000000 4 H 2.169859 2.472459 1.084887 0.000000 5 H 2.174950 3.071417 1.089853 1.803691 0.000000 6 C 2.418754 3.412371 2.776593 3.857467 2.665328 7 H 3.379971 4.282136 3.857388 4.935115 3.710657 8 H 2.762302 3.835564 2.665407 3.710735 2.130831 9 C 1.360857 2.133919 2.418792 3.379996 2.762272 10 H 2.133908 2.476837 3.412398 4.282137 3.835550 11 C 3.000251 3.885873 2.789368 3.638327 2.919855 12 H 3.896542 4.861901 3.502500 4.344825 3.321086 13 H 3.354255 4.061206 3.509073 4.317977 3.839390 14 C 2.647779 3.387709 1.929184 2.454160 2.326307 15 H 2.813730 3.228788 2.348719 2.561831 3.086524 16 H 3.441287 4.189899 2.335094 2.600359 2.408898 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.089811 1.803728 0.000000 9 C 1.439381 2.169866 2.174981 0.000000 10 H 2.183371 2.472526 3.071474 1.087647 0.000000 11 C 1.930130 2.454958 2.326655 2.648305 3.388432 12 H 2.335686 2.601247 2.408647 3.441482 4.190493 13 H 2.349076 2.561853 3.086371 2.814223 3.229556 14 C 2.790129 3.638909 2.920553 3.000272 3.885852 15 H 3.509495 4.318078 3.839916 3.353998 4.060723 16 H 3.503831 4.346023 3.322586 3.896997 4.862253 11 12 13 14 15 11 C 0.000000 12 H 1.086178 0.000000 13 H 1.086634 1.811012 0.000000 14 C 1.461908 2.183979 2.181772 0.000000 15 H 2.181676 3.048257 2.448236 1.086682 0.000000 16 H 2.183928 2.455573 3.048133 1.086225 1.810959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642149 4.0502915 2.5348224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5662912624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000063 0.000000 0.000171 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817658273462E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=9.50D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.91D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.56D-09 Max=5.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003939976 -0.010023034 -0.007437834 2 1 0.002217606 0.001089305 0.002843508 3 6 -0.059460140 -0.016447342 -0.017603329 4 1 -0.001278544 -0.000846629 -0.000862011 5 1 0.003458141 0.001563219 0.001103637 6 6 -0.059555052 0.016215378 -0.017585458 7 1 -0.001288959 0.000843240 -0.000863391 8 1 0.003469322 -0.001547587 0.001106710 9 6 0.003896116 0.010045595 -0.007432617 10 1 0.002223682 -0.001080271 0.002844332 11 6 0.055885870 -0.024615288 0.023937355 12 1 -0.002360460 0.001489771 -0.001638129 13 1 -0.002281015 0.001473214 -0.000367786 14 6 0.055759562 0.024825872 0.023958693 15 1 -0.002269181 -0.001480597 -0.000363486 16 1 -0.002356925 -0.001504844 -0.001640194 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555052 RMS 0.018974212 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 = 0.000014036 at pt 45 Maximum DWI gradient std dev = 0.003310483 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 1.30681 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242169 0.680476 -0.295479 2 1 0 1.858521 1.246560 -0.989207 3 6 0 0.245474 1.383697 0.486863 4 1 0 0.210275 2.464810 0.389054 5 1 0 0.115626 1.070594 1.524352 6 6 0 0.251977 -1.383058 0.486647 7 1 0 0.221230 -2.464219 0.388278 8 1 0 0.120587 -1.070844 1.524163 9 6 0 1.245250 -0.675112 -0.295659 10 1 0 1.864117 -1.238182 -0.989615 11 6 0 -1.385717 -0.740719 -0.209652 12 1 0 -2.068676 -1.226538 0.483371 13 1 0 -1.375380 -1.221811 -1.185457 14 6 0 -1.388540 0.735164 -0.209815 15 1 0 -1.380031 1.215896 -1.185870 16 1 0 -2.073996 1.218407 0.482619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087014 0.000000 3 C 1.449132 2.190779 0.000000 4 H 2.171921 2.469909 1.086100 0.000000 5 H 2.175564 3.063760 1.091457 1.800472 0.000000 6 C 2.418754 3.416727 2.766762 3.849332 2.667551 7 H 3.376233 4.283465 3.849255 4.929042 3.714394 8 H 2.763361 3.835076 2.667650 3.714481 2.141443 9 C 1.355591 2.133058 2.418799 3.376258 2.763328 10 H 2.133047 2.484749 3.416759 4.283465 3.835061 11 C 2.988804 3.883564 2.767501 3.630573 2.922611 12 H 3.899359 4.869043 3.488355 4.339189 3.336410 13 H 3.355938 4.073020 3.494637 4.310982 3.849842 14 C 2.632672 3.378222 1.891019 2.430335 2.319992 15 H 2.820533 3.244663 2.338473 2.563054 3.098936 16 H 3.448443 4.199018 2.325355 2.603876 2.429301 6 7 8 9 10 6 C 0.000000 7 H 1.086063 0.000000 8 H 1.091413 1.800517 0.000000 9 C 1.449062 2.171932 2.175597 0.000000 10 H 2.190738 2.469986 3.063817 1.087023 0.000000 11 C 1.891949 2.431101 2.320355 2.633190 3.378939 12 H 2.325927 2.604720 2.429066 3.448632 4.199605 13 H 2.338850 2.563081 3.098830 2.821049 3.245452 14 C 2.768252 3.631133 2.923321 2.988828 3.883550 15 H 3.495042 4.311059 3.850365 3.355665 4.072531 16 H 3.489668 4.340357 3.337915 3.899810 4.869398 11 12 13 14 15 11 C 0.000000 12 H 1.087535 0.000000 13 H 1.088004 1.807116 0.000000 14 C 1.475886 2.188919 2.186733 0.000000 15 H 2.186636 3.037446 2.437711 1.088053 0.000000 16 H 2.188868 2.444950 3.037302 1.087584 1.807055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4806453 4.0931300 2.5514971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7255743715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000016 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713193350386E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.67D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002731502 -0.007924545 -0.006943382 2 1 0.002345834 0.001196991 0.003164187 3 6 -0.061412950 -0.017831659 -0.019817184 4 1 -0.001541887 -0.000938985 -0.001010906 5 1 0.003183373 0.001573105 0.000746297 6 6 -0.061528865 0.017599493 -0.019803334 7 1 -0.001553342 0.000934887 -0.001012506 8 1 0.003195127 -0.001558911 0.000749222 9 6 0.002697136 0.007942336 -0.006937896 10 1 0.002352397 -0.001187536 0.003165243 11 6 0.058749732 -0.023510330 0.025554984 12 1 -0.001999401 0.001647803 -0.001604413 13 1 -0.001925590 0.001633043 -0.000110667 14 6 0.058614882 0.023724903 0.025573096 15 1 -0.001912921 -0.001638806 -0.000106516 16 1 -0.001995025 -0.001661787 -0.001606225 ------------------------------------------------------------------- Cartesian Forces: Max 0.061528865 RMS 0.019694023 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 = 0.000010209 at pt 45 Maximum DWI gradient std dev = 0.002479920 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 1.56817 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242766 0.678481 -0.297352 2 1 0 1.866574 1.250751 -0.978181 3 6 0 0.228045 1.378539 0.481002 4 1 0 0.204681 2.461565 0.385415 5 1 0 0.125693 1.075769 1.526482 6 6 0 0.234513 -1.377965 0.480789 7 1 0 0.215596 -2.460989 0.384634 8 1 0 0.130693 -1.075974 1.526303 9 6 0 1.245837 -0.673113 -0.297531 10 1 0 1.872192 -1.242340 -0.978584 11 6 0 -1.368895 -0.747122 -0.202284 12 1 0 -2.074839 -1.220914 0.478276 13 1 0 -1.381165 -1.216207 -1.185584 14 6 0 -1.371757 0.741627 -0.202443 15 1 0 -1.385773 1.210275 -1.185983 16 1 0 -2.080144 1.212738 0.477518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086350 0.000000 3 C 1.457935 2.197799 0.000000 4 H 2.173288 2.467256 1.087487 0.000000 5 H 2.175330 3.055261 1.093241 1.796860 0.000000 6 C 2.418893 3.420871 2.756511 3.840830 2.669480 7 H 3.372899 4.284857 3.840757 4.922566 3.717600 8 H 2.764152 3.833976 2.669600 3.717698 2.151748 9 C 1.351597 2.133038 2.418944 3.372925 2.764115 10 H 2.133028 2.493097 3.420909 4.284857 3.833960 11 C 2.976937 3.880949 2.745092 3.621768 2.923244 12 H 3.900743 4.874949 3.472814 4.331914 3.349004 13 H 3.356160 4.083712 3.478473 4.302203 3.857340 14 C 2.617007 3.368644 1.852598 2.406017 2.311534 15 H 2.825188 3.259230 2.326276 2.562140 3.108069 16 H 3.453633 4.206790 2.314139 2.605470 2.446386 6 7 8 9 10 6 C 0.000000 7 H 1.087449 0.000000 8 H 1.093196 1.796910 0.000000 9 C 1.457866 2.173303 2.175365 0.000000 10 H 2.197761 2.467342 3.055317 1.086358 0.000000 11 C 1.853502 2.406746 2.311909 2.617513 3.369351 12 H 2.314687 2.606271 2.446168 3.453817 4.207369 13 H 2.326666 2.562169 3.108007 2.825726 3.260040 14 C 2.745829 3.622305 2.923968 2.976966 3.880944 15 H 3.478856 4.302255 3.857862 3.355871 4.083218 16 H 3.474102 4.333049 3.350515 3.901190 4.875305 11 12 13 14 15 11 C 0.000000 12 H 1.089035 0.000000 13 H 1.089527 1.802674 0.000000 14 C 1.488751 2.193004 2.190837 0.000000 15 H 2.190742 3.025764 2.426487 1.089578 0.000000 16 H 2.192956 2.433657 3.025599 1.089084 1.802607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990836 4.1387558 2.5688606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9117260740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606842082763E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451111 -0.006011786 -0.006261679 2 1 0.002385430 0.001259082 0.003403188 3 6 -0.061296099 -0.018515211 -0.021368254 4 1 -0.001767923 -0.000993613 -0.001142096 5 1 0.002775332 0.001524913 0.000371518 6 6 -0.061432256 0.018292352 -0.021360823 7 1 -0.001780056 0.000988981 -0.001143838 8 1 0.002786939 -0.001512642 0.000373960 9 6 0.001424608 0.006024344 -0.006255902 10 1 0.002392174 -0.001249612 0.003404522 11 6 0.059622480 -0.021644842 0.026327759 12 1 -0.001547623 0.001738780 -0.001487343 13 1 -0.001482202 0.001731556 0.000141777 14 6 0.059480353 0.021854476 0.026340461 15 1 -0.001469511 -0.001735574 0.000145500 16 1 -0.001542757 -0.001751204 -0.001488750 ------------------------------------------------------------------- Cartesian Forces: Max 0.061432256 RMS 0.019788921 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= -0.0039061750 Current lowest Hessian eigenvalue = 0.0002982870 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007948 at pt 45 Maximum DWI gradient std dev = 0.001969911 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 1.82953 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243006 0.676973 -0.299034 2 1 0 1.874725 1.255128 -0.966359 3 6 0 0.210722 1.373229 0.474735 4 1 0 0.198348 2.458163 0.381328 5 1 0 0.134352 1.080776 1.527365 6 6 0 0.217148 -1.372716 0.474523 7 1 0 0.209221 -2.457603 0.380540 8 1 0 0.139390 -1.080943 1.527194 9 6 0 1.246070 -0.671602 -0.299211 10 1 0 1.880366 -1.246686 -0.966758 11 6 0 -1.351903 -0.752988 -0.194730 12 1 0 -2.079456 -1.215018 0.473619 13 1 0 -1.385443 -1.210296 -1.184881 14 6 0 -1.354806 0.747551 -0.194886 15 1 0 -1.390010 1.204352 -1.185269 16 1 0 -2.084744 1.206802 0.472857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085659 0.000000 3 C 1.465981 2.204452 0.000000 4 H 2.174130 2.464507 1.089018 0.000000 5 H 2.174375 3.045974 1.095167 1.792956 0.000000 6 C 2.419091 3.424802 2.745953 3.832058 2.671134 7 H 3.369881 4.286305 3.831990 4.915777 3.720341 8 H 2.764660 3.832287 2.671277 3.720451 2.161726 9 C 1.348579 2.133678 2.419147 3.369909 2.764621 10 H 2.133669 2.501820 3.424845 4.286306 3.832270 11 C 2.964662 3.878024 2.722274 3.612009 2.921858 12 H 3.900688 4.879621 3.456000 4.323096 3.358868 13 H 3.354885 4.093258 3.460733 4.291735 3.862003 14 C 2.600857 3.358970 1.814041 2.381282 2.301039 15 H 2.827775 3.272460 2.312244 2.559130 3.114054 16 H 3.456943 4.213202 2.301492 2.605147 2.460134 6 7 8 9 10 6 C 0.000000 7 H 1.088979 0.000000 8 H 1.095123 1.793009 0.000000 9 C 1.465915 2.174147 2.174410 0.000000 10 H 2.204420 2.464601 3.046024 1.085666 0.000000 11 C 1.814906 2.381965 2.301420 2.601347 3.359662 12 H 2.302012 2.605901 2.459934 3.457121 4.213772 13 H 2.312640 2.559155 3.114033 2.828333 3.273288 14 C 2.722991 3.612521 2.922597 2.964699 3.878029 15 H 3.461090 4.291761 3.862524 3.354582 4.092761 16 H 3.457257 4.324195 3.360384 3.901130 4.879978 11 12 13 14 15 11 C 0.000000 12 H 1.090639 0.000000 13 H 1.091172 1.797859 0.000000 14 C 1.500541 2.196290 2.194127 0.000000 15 H 2.194037 3.013402 2.414652 1.091222 0.000000 16 H 2.196247 2.421825 3.013217 1.090688 1.797788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194672 4.1870471 2.5868673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1239310434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501560733750E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234560 -0.004441507 -0.005505500 2 1 0.002356973 0.001280621 0.003569279 3 6 -0.059484799 -0.018511161 -0.022230245 4 1 -0.001941068 -0.001007339 -0.001252566 5 1 0.002306558 0.001443093 0.000025091 6 6 -0.059639580 0.018305155 -0.022231166 7 1 -0.001953546 0.001002424 -0.001254398 8 1 0.002317416 -0.001432900 0.000026781 9 6 0.000213517 0.004449063 -0.005499417 10 1 0.002363612 -0.001271465 0.003570921 11 6 0.058772367 -0.019342169 0.026339745 12 1 -0.001074568 0.001768769 -0.001312401 13 1 -0.001018850 0.001776080 0.000359414 14 6 0.058623841 0.019539328 0.026345371 15 1 -0.001006823 -0.001778475 0.000362458 16 1 -0.001069612 -0.001779517 -0.001313365 ------------------------------------------------------------------- Cartesian Forces: Max 0.059639580 RMS 0.019356574 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 = 0.000006804 at pt 67 Maximum DWI gradient std dev = 0.001662390 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 2.09090 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242911 0.675829 -0.300547 2 1 0 1.882976 1.259678 -0.953657 3 6 0 0.193540 1.367829 0.468093 4 1 0 0.191288 2.454659 0.376744 5 1 0 0.141637 1.085650 1.527122 6 6 0 0.199918 -1.367374 0.467879 7 1 0 0.202117 -2.454116 0.375950 8 1 0 0.146711 -1.085784 1.526956 9 6 0 1.245970 -0.670457 -0.300722 10 1 0 1.888640 -1.251204 -0.954049 11 6 0 -1.334792 -0.758339 -0.187009 12 1 0 -2.082587 -1.208894 0.469470 13 1 0 -1.388272 -1.204093 -1.183454 14 6 0 -1.337740 0.752958 -0.187164 15 1 0 -1.392799 1.198143 -1.183831 16 1 0 -2.087859 1.200643 0.468706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084949 0.000000 3 C 1.473381 2.210716 0.000000 4 H 2.174597 2.461658 1.090665 0.000000 5 H 2.172817 3.035921 1.097206 1.788860 0.000000 6 C 2.419296 3.428535 2.735210 3.823129 2.672586 7 H 3.367114 4.287821 3.823065 4.908787 3.722741 8 H 2.764906 3.830046 2.672751 3.722864 2.171440 9 C 1.346290 2.134835 2.419358 3.367145 2.764865 10 H 2.134827 2.510888 3.428584 4.287824 3.830028 11 C 2.951996 3.874812 2.699175 3.601401 2.918627 12 H 3.899236 4.883117 3.438060 4.312856 3.366115 13 H 3.352127 4.101712 3.441587 4.279684 3.864035 14 C 2.584292 3.349222 1.775457 2.356205 2.288672 15 H 2.828422 3.284428 2.296545 2.554126 3.117117 16 H 3.458498 4.218309 2.287517 2.602983 2.470652 6 7 8 9 10 6 C 0.000000 7 H 1.090626 0.000000 8 H 1.097163 1.788915 0.000000 9 C 1.473318 2.174616 2.172849 0.000000 10 H 2.210692 2.461759 3.035963 1.084956 0.000000 11 C 1.776270 2.356835 2.289049 2.584760 3.349893 12 H 2.288000 2.603689 2.470466 3.458670 4.218868 13 H 2.296935 2.554141 3.117129 2.828996 3.285271 14 C 2.699867 3.601886 2.919380 2.952044 3.874830 15 H 3.441914 4.279681 3.864555 3.351813 4.101212 16 H 3.439278 4.313914 3.367632 3.899673 4.883475 11 12 13 14 15 11 C 0.000000 12 H 1.092320 0.000000 13 H 1.092914 1.792834 0.000000 14 C 1.511300 2.198825 2.196633 0.000000 15 H 2.196552 3.000507 2.402240 1.092962 0.000000 16 H 2.198791 2.409543 3.000301 1.092367 1.792761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416786 4.2378567 2.6054458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3608935469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399939931832E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843532 -0.003218993 -0.004728215 2 1 0.002274952 0.001265025 0.003665240 3 6 -0.056142699 -0.017817170 -0.022369319 4 1 -0.002049713 -0.000977879 -0.001340206 5 1 0.001827306 0.001346085 -0.000266391 6 6 -0.056313286 0.017634395 -0.022379938 7 1 -0.002062217 0.000972957 -0.001342098 8 1 0.001836937 -0.001337895 -0.000265629 9 6 -0.000861531 0.003222173 -0.004721889 10 1 0.002281191 -0.001256452 0.003667209 11 6 0.056305152 -0.016757690 0.025615738 12 1 -0.000626911 0.001743941 -0.001100022 13 1 -0.000582932 0.001773218 0.000525312 14 6 0.056151644 0.016935792 0.025613204 15 1 -0.000572101 -0.001774375 0.000527555 16 1 -0.000622259 -0.001753131 -0.001100548 ------------------------------------------------------------------- Cartesian Forces: Max 0.056313286 RMS 0.018430338 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 = 0.000006516 at pt 29 Maximum DWI gradient std dev = 0.001490182 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.35228 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242497 0.674952 -0.301911 2 1 0 1.891377 1.264402 -0.939919 3 6 0 0.176537 1.362408 0.461098 4 1 0 0.183501 2.451118 0.371581 5 1 0 0.147629 1.090472 1.525875 6 6 0 0.182859 -1.362006 0.460879 7 1 0 0.194284 -2.450593 0.370780 8 1 0 0.152736 -1.090579 1.525710 9 6 0 1.245550 -0.669580 -0.302083 10 1 0 1.897064 -1.255897 -0.940304 11 6 0 -1.317606 -0.763187 -0.179134 12 1 0 -2.084324 -1.202558 0.465887 13 1 0 -1.389748 -1.197577 -1.181407 14 6 0 -1.320603 0.757859 -0.179292 15 1 0 -1.394237 1.191625 -1.181777 16 1 0 -2.089580 1.194274 0.465121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084229 0.000000 3 C 1.480219 2.216558 0.000000 4 H 2.174817 2.458692 1.092407 0.000000 5 H 2.170759 3.025070 1.099334 1.784667 0.000000 6 C 2.419479 3.432097 2.724421 3.814170 2.673969 7 H 3.364565 4.289435 3.814112 4.901724 3.724992 8 H 2.764938 3.827289 2.674156 3.725129 2.181058 9 C 1.344536 2.136402 2.419547 3.364599 2.764895 10 H 2.136395 2.520306 3.432151 4.289441 3.827272 11 C 2.938953 3.871367 2.675913 3.590037 2.913764 12 H 3.896446 4.885528 3.419146 4.301311 3.370931 13 H 3.347924 4.109190 3.421198 4.266130 3.863687 14 C 2.567370 3.339454 1.736953 2.330862 2.274627 15 H 2.827274 3.295307 2.279371 2.547254 3.117525 16 H 3.458434 4.222212 2.272349 2.599096 2.478119 6 7 8 9 10 6 C 0.000000 7 H 1.092369 0.000000 8 H 1.099294 1.784721 0.000000 9 C 1.480162 2.174837 2.170786 0.000000 10 H 2.216545 2.458800 3.025101 1.084234 0.000000 11 C 1.737698 2.331428 2.274991 2.567810 3.340096 12 H 2.272788 2.599748 2.477943 3.458598 4.222755 13 H 2.279744 2.547251 3.117562 2.827859 3.296159 14 C 2.676573 3.590491 2.914530 2.939013 3.871399 15 H 3.421488 4.266097 3.864203 3.347598 4.108690 16 H 3.420316 4.302324 3.372445 3.896876 4.885886 11 12 13 14 15 11 C 0.000000 12 H 1.094054 0.000000 13 H 1.094738 1.787747 0.000000 14 C 1.521049 2.200627 2.198351 0.000000 15 H 2.198284 2.987161 2.389206 1.094784 0.000000 16 H 2.200605 2.396838 2.986934 1.094098 1.787675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655751 4.2910444 2.6245080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6211623451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304501274587E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736180 -0.002291534 -0.003949981 2 1 0.002149011 0.001213330 0.003688087 3 6 -0.051298084 -0.016410718 -0.021737890 4 1 -0.002084325 -0.000903007 -0.001403256 5 1 0.001372743 0.001247749 -0.000487707 6 6 -0.051479764 0.016256704 -0.021758693 7 1 -0.002096511 0.000898359 -0.001405174 8 1 0.001380802 -0.001241340 -0.000487959 9 6 -0.001753276 0.002291228 -0.003943560 10 1 0.002154552 -0.001205567 0.003690383 11 6 0.052210977 -0.013951323 0.024138452 12 1 -0.000236578 0.001668668 -0.000866003 13 1 -0.000207740 0.001727048 0.000630255 14 6 0.052055420 0.014104426 0.024127541 15 1 -0.000198481 -0.001727453 0.000631639 16 1 -0.000232565 -0.001676569 -0.000866133 ------------------------------------------------------------------- Cartesian Forces: Max 0.052210977 RMS 0.017003817 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 = 0.000006756 at pt 29 Maximum DWI gradient std dev = 0.001432067 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.61366 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241766 0.674269 -0.303140 2 1 0 1.900044 1.269327 -0.924875 3 6 0 0.159755 1.357053 0.453753 4 1 0 0.174952 2.447620 0.365688 5 1 0 0.152442 1.095397 1.523730 6 6 0 0.166013 -1.356699 0.453525 7 1 0 0.185686 -2.447113 0.364878 8 1 0 0.157578 -1.095481 1.523563 9 6 0 1.244813 -0.668897 -0.303310 10 1 0 1.905752 -1.260791 -0.925250 11 6 0 -1.300391 -0.767519 -0.171109 12 1 0 -2.084769 -1.195989 0.462925 13 1 0 -1.389986 -1.190679 -1.178840 14 6 0 -1.303441 0.762239 -0.171272 15 1 0 -1.394440 1.184724 -1.179206 16 1 0 -2.090011 1.187673 0.462158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083503 0.000000 3 C 1.486549 2.221917 0.000000 4 H 2.174901 2.455579 1.094223 0.000000 5 H 2.168278 3.013309 1.101530 1.780470 0.000000 6 C 2.419631 3.435529 2.713759 3.805343 2.675500 7 H 3.362228 4.291202 3.805292 4.894745 3.727388 8 H 2.764837 3.824050 2.675709 3.727538 2.190885 9 C 1.343169 2.138313 2.419704 3.362267 2.764794 10 H 2.138307 2.530125 3.435587 4.291212 3.824033 11 C 2.925533 3.867775 2.652599 3.577975 2.907518 12 H 3.892371 4.886973 3.399411 4.288552 3.373555 13 H 3.342304 4.115874 3.399705 4.251096 3.861232 14 C 2.550139 3.329771 1.698648 2.305316 2.259120 15 H 2.824471 3.305369 2.260923 2.538621 3.115555 16 H 3.456877 4.225052 2.256149 2.593613 2.482749 6 7 8 9 10 6 C 0.000000 7 H 1.094188 0.000000 8 H 1.101494 1.780520 0.000000 9 C 1.486499 2.174921 2.168299 0.000000 10 H 2.221916 2.455691 3.013325 1.083507 0.000000 11 C 1.699306 2.305806 2.259457 2.550542 3.330375 12 H 2.256532 2.594203 2.482575 3.457030 4.225575 13 H 2.261263 2.538589 3.115606 2.825062 3.306223 14 C 2.653218 3.578393 2.908293 2.925608 3.867823 15 H 3.399949 4.251028 3.861743 3.341970 4.115375 16 H 3.400522 4.289514 3.375060 3.892794 4.887331 11 12 13 14 15 11 C 0.000000 12 H 1.095826 0.000000 13 H 1.096637 1.782735 0.000000 14 C 1.529761 2.201666 2.199220 0.000000 15 H 2.199172 2.973372 2.375407 1.096679 0.000000 16 H 2.201659 2.383668 2.973124 1.095865 1.782667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910023 4.3464971 2.6439472 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9032892835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217876018735E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002402545 -0.001592513 -0.003171211 2 1 0.001984519 0.001123132 0.003628171 3 6 -0.044895283 -0.014249593 -0.020274252 4 1 -0.002035274 -0.000780190 -0.001439730 5 1 0.000968128 0.001158768 -0.000629733 6 6 -0.045080384 0.014128939 -0.020304422 7 1 -0.002046738 0.000776074 -0.001441618 8 1 0.000974417 -0.001153817 -0.000630977 9 6 -0.002420480 0.001589842 -0.003164943 10 1 0.001989044 -0.001116375 0.003630762 11 6 0.046397155 -0.010935282 0.021860713 12 1 0.000073563 0.001544161 -0.000622417 13 1 0.000082289 0.001637583 0.000669420 14 6 0.046245137 0.011058180 0.021842469 15 1 0.000089760 -0.001637782 0.000669979 16 1 0.000076693 -0.001551127 -0.000622213 ------------------------------------------------------------------- Cartesian Forces: Max 0.046397155 RMS 0.015046037 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 = 0.000007289 at pt 19 Maximum DWI gradient std dev = 0.001509733 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.87504 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240705 0.673725 -0.304242 2 1 0 1.909211 1.274502 -0.908048 3 6 0 0.143265 1.351893 0.446033 4 1 0 0.165539 2.444280 0.358775 5 1 0 0.156224 1.100705 1.520765 6 6 0 0.149449 -1.351581 0.445791 7 1 0 0.176220 -2.443791 0.357956 8 1 0 0.161386 -1.100768 1.520592 9 6 0 1.243745 -0.668355 -0.304410 10 1 0 1.914938 -1.265936 -0.908410 11 6 0 -1.283204 -0.771275 -0.162923 12 1 0 -2.084020 -1.189119 0.460666 13 1 0 -1.389117 -1.183253 -1.175840 14 6 0 -1.286314 0.766037 -0.163095 15 1 0 -1.393540 1.177297 -1.176204 16 1 0 -2.089249 1.180772 0.459901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.492381 2.226676 0.000000 4 H 2.174957 2.452267 1.096093 0.000000 5 H 2.165424 3.000383 1.103772 1.776373 0.000000 6 C 2.419763 3.438887 2.703481 3.796892 2.677559 7 H 3.360140 4.293218 3.796848 4.888082 3.730412 8 H 2.764738 3.820351 2.677788 3.730576 2.201479 9 C 1.342084 2.140540 2.419839 3.360184 2.764695 10 H 2.140536 2.540444 3.438949 4.293233 3.820334 11 C 2.911721 3.864185 2.629350 3.565223 2.900185 12 H 3.887039 4.887606 3.379017 4.274633 3.374285 13 H 3.335269 4.122042 3.377222 4.234500 3.856971 14 C 2.532641 3.320372 1.660711 2.279632 2.242388 15 H 2.820133 3.315044 2.241407 2.528267 3.111475 16 H 3.453927 4.227026 2.239106 2.586648 2.484753 6 7 8 9 10 6 C 0.000000 7 H 1.096063 0.000000 8 H 1.103741 1.776415 0.000000 9 C 1.492341 2.174974 2.165436 0.000000 10 H 2.226689 2.452379 3.000378 1.082783 0.000000 11 C 1.661260 2.280032 2.242684 2.532999 3.320927 12 H 2.239420 2.587168 2.484572 3.454064 4.227521 13 H 2.241698 2.528194 3.111528 2.820722 3.315891 14 C 2.629917 3.565599 2.900965 2.911812 3.864250 15 H 3.377411 4.234391 3.857471 3.334925 4.121544 16 H 3.380056 4.275535 3.375774 3.887453 4.887962 11 12 13 14 15 11 C 0.000000 12 H 1.097617 0.000000 13 H 1.098610 1.777942 0.000000 14 C 1.537315 2.201829 2.199081 0.000000 15 H 2.199055 2.959059 2.360554 1.098646 0.000000 16 H 2.201841 2.369897 2.958792 1.097649 1.777882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177810 4.4041323 2.6636133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2057462018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142904255987E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002790502 -0.001058859 -0.002377316 2 1 0.001782144 0.000986803 0.003466053 3 6 -0.036840905 -0.011279123 -0.017907932 4 1 -0.001890107 -0.000606751 -0.001446661 5 1 0.000632575 0.001087888 -0.000686584 6 6 -0.037017371 0.011194992 -0.017944685 7 1 -0.001900328 0.000603380 -0.001448415 8 1 0.000637073 -0.001084013 -0.000688659 9 6 -0.002810515 0.001055215 -0.002371582 10 1 0.001785310 -0.000981217 0.003468852 11 6 0.038719292 -0.007714960 0.018717731 12 1 0.000285550 0.001366832 -0.000378837 13 1 0.000267034 0.001498786 0.000640749 14 6 0.038580386 0.007803581 0.018695021 15 1 0.000272667 -0.001499327 0.000640638 16 1 0.000287698 -0.001373227 -0.000378373 ------------------------------------------------------------------- Cartesian Forces: Max 0.038719292 RMS 0.012515091 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 = 0.000007999 at pt 19 Maximum DWI gradient std dev = 0.001814096 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 3.13641 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239275 0.673284 -0.305200 2 1 0 1.919353 1.280002 -0.888536 3 6 0 0.127202 1.347172 0.437850 4 1 0 0.155035 2.441306 0.350232 5 1 0 0.159177 1.106966 1.517006 6 6 0 0.133303 -1.346892 0.437589 7 1 0 0.165661 -2.440834 0.349403 8 1 0 0.164361 -1.107007 1.516820 9 6 0 1.242304 -0.667915 -0.305365 10 1 0 1.925095 -1.271405 -0.888881 11 6 0 -1.266160 -0.774304 -0.154540 12 1 0 -2.082155 -1.181821 0.459282 13 1 0 -1.387302 -1.175036 -1.172477 14 6 0 -1.269333 0.769102 -0.154723 15 1 0 -1.391698 1.169074 -1.172842 16 1 0 -2.087375 1.173435 0.458521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082078 0.000000 3 C 1.497650 2.230609 0.000000 4 H 2.175102 2.448671 1.097990 0.000000 5 H 2.162204 2.985765 1.106028 1.772525 0.000000 6 C 2.419922 3.442260 2.694071 3.789268 2.680901 7 H 3.358405 4.295643 3.789234 4.882152 3.735000 8 H 2.764893 3.816221 2.681147 3.735177 2.213979 9 C 1.341202 2.143096 2.419999 3.358455 2.764851 10 H 2.143094 2.551414 3.442322 4.295666 3.816203 11 C 2.897484 3.860882 2.606346 3.551723 2.892201 12 H 3.880431 4.887663 3.358202 4.259573 3.373558 13 H 3.326765 4.128171 3.353865 4.216085 3.851292 14 C 2.514943 3.311679 1.623459 2.253902 2.224742 15 H 2.814361 3.325085 2.221059 2.516091 3.105536 16 H 3.449641 4.228449 2.221478 2.578299 2.484313 6 7 8 9 10 6 C 0.000000 7 H 1.097968 0.000000 8 H 1.106005 1.772557 0.000000 9 C 1.497623 2.175115 2.162203 0.000000 10 H 2.230637 2.448779 2.985734 1.082079 0.000000 11 C 1.623875 2.254195 2.224978 2.515245 3.312170 12 H 2.221705 2.578733 2.484113 3.449756 4.228903 13 H 2.221281 2.515961 3.105576 2.814939 3.325912 14 C 2.606847 3.552047 2.892978 2.897590 3.860962 15 H 3.353983 4.215926 3.851772 3.326411 4.127673 16 H 3.359152 4.260402 3.375016 3.880832 4.888011 11 12 13 14 15 11 C 0.000000 12 H 1.099408 0.000000 13 H 1.100662 1.773557 0.000000 14 C 1.543408 2.200859 2.197592 0.000000 15 H 2.197593 2.944022 2.344114 1.100689 0.000000 16 H 2.200892 2.355262 2.943734 1.099430 1.773508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456201 4.4638587 2.6832175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5261767992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826302305671E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002812706 -0.000635487 -0.001535839 2 1 0.001534671 0.000787537 0.003164672 3 6 -0.027080263 -0.007456893 -0.014579277 4 1 -0.001629335 -0.000381490 -0.001418540 5 1 0.000381646 0.001042965 -0.000654769 6 6 -0.027230060 0.007409943 -0.014617007 7 1 -0.001637599 0.000378984 -0.001419987 8 1 0.000384559 -0.001039747 -0.000657316 9 6 -0.002835235 0.000632635 -0.001531186 10 1 0.001536093 -0.000783237 0.003167499 11 6 0.029037737 -0.004350579 0.014650639 12 1 0.000383428 0.001125775 -0.000144330 13 1 0.000325850 0.001294850 0.000545400 14 6 0.028926730 0.004402786 0.014628778 15 1 0.000329786 -0.001296198 0.000544925 16 1 0.000384698 -0.001131845 -0.000143663 ------------------------------------------------------------------- Cartesian Forces: Max 0.029037737 RMS 0.009382968 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 = 0.000008684 at pt 19 Maximum DWI gradient std dev = 0.002626190 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39772 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237402 0.672923 -0.305907 2 1 0 1.931580 1.285877 -0.864436 3 6 0 0.111921 1.343494 0.428951 4 1 0 0.142978 2.439203 0.338523 5 1 0 0.161657 1.115622 1.512363 6 6 0 0.117932 -1.343235 0.428665 7 1 0 0.153546 -2.438746 0.337685 8 1 0 0.166859 -1.115637 1.512158 9 6 0 1.240414 -0.667555 -0.306070 10 1 0 1.937329 -1.277248 -0.864759 11 6 0 -1.249592 -0.776244 -0.145873 12 1 0 -2.079226 -1.173885 0.459229 13 1 0 -1.384884 -1.165531 -1.168775 14 6 0 -1.252829 0.771065 -0.146069 15 1 0 -1.389253 1.159553 -1.169144 16 1 0 -2.084439 1.165449 0.458474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 C 1.502128 2.233233 0.000000 4 H 2.175499 2.444661 1.099873 0.000000 5 H 2.158545 2.968298 1.108233 1.769213 0.000000 6 C 2.420269 3.445817 2.686735 3.783594 2.687432 7 H 3.357297 4.298758 3.783570 4.877961 3.743457 8 H 2.765930 3.811785 2.687690 3.743645 2.231265 9 C 1.340482 2.146015 2.420345 3.357351 2.765888 10 H 2.146015 2.563131 3.445879 4.298789 3.811765 11 C 2.882851 3.858566 2.584072 3.537370 2.884532 12 H 3.872487 4.887646 3.337549 4.243485 3.372312 13 H 3.316751 4.135331 3.329919 4.195285 3.844990 14 C 2.497285 3.304776 1.587724 2.228405 2.206782 15 H 2.807366 3.337175 2.200287 2.501658 3.098020 16 H 3.444051 4.230012 2.203763 2.568701 2.481554 6 7 8 9 10 6 C 0.000000 7 H 1.099860 0.000000 8 H 1.108220 1.769232 0.000000 9 C 1.502113 2.175505 2.158529 0.000000 10 H 2.233272 2.444756 2.968234 1.081457 0.000000 11 C 1.587984 2.228573 2.206941 2.497519 3.305187 12 H 2.203887 2.569031 2.481320 3.444134 4.230407 13 H 2.200420 2.501452 3.098031 2.807922 3.337964 14 C 2.584486 3.537627 2.885287 2.882966 3.858654 15 H 3.329946 4.195059 3.845433 3.316379 4.134827 16 H 3.338386 4.244219 3.373715 3.872864 4.887978 11 12 13 14 15 11 C 0.000000 12 H 1.101163 0.000000 13 H 1.102804 1.769909 0.000000 14 C 1.547312 2.198215 2.194031 0.000000 15 H 2.194059 2.927899 2.325089 1.102821 0.000000 16 H 2.198266 2.339340 2.927591 1.101175 1.769875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736674 4.5252438 2.7019132 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573242970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400341238051E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002294706 -0.000274850 -0.000582635 2 1 0.001214568 0.000490007 0.002650049 3 6 -0.015829444 -0.002850981 -0.010316557 4 1 -0.001219336 -0.000112388 -0.001343066 5 1 0.000227213 0.001030492 -0.000537079 6 6 -0.015928250 0.002837232 -0.010346071 7 1 -0.001224622 0.000110775 -0.001343882 8 1 0.000229097 -0.001027537 -0.000539485 9 6 -0.002318687 0.000275164 -0.000579849 10 1 0.001213870 -0.000487034 0.002652512 11 6 0.017411712 -0.001118453 0.009687630 12 1 0.000352327 0.000798793 0.000068558 13 1 0.000231276 0.000992243 0.000393110 14 6 0.017347997 0.001135565 0.009674587 15 1 0.000233863 -0.000994612 0.000392780 16 1 0.000353124 -0.000804416 0.000069399 ------------------------------------------------------------------- Cartesian Forces: Max 0.017411712 RMS 0.005719758 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 = 0.000008747 at pt 19 Maximum DWI gradient std dev = 0.005015025 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 3.65876 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235173 0.672654 -0.305728 2 1 0 1.948953 1.291491 -0.831549 3 6 0 0.098878 1.343054 0.418544 4 1 0 0.128827 2.439730 0.318556 5 1 0 0.164596 1.131743 1.506404 6 6 0 0.104804 -1.342797 0.418230 7 1 0 0.139346 -2.439288 0.317715 8 1 0 0.169827 -1.131712 1.506172 9 6 0 1.238154 -0.667281 -0.305889 10 1 0 1.954681 -1.282818 -0.831846 11 6 0 -1.235195 -0.776232 -0.136813 12 1 0 -2.075363 -1.165349 0.462141 13 1 0 -1.383519 -1.154073 -1.164549 14 6 0 -1.238479 0.771054 -0.137017 15 1 0 -1.387857 1.148052 -1.164917 16 1 0 -2.080566 1.156836 0.461401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 C 1.505049 2.233421 0.000000 4 H 2.176302 2.440093 1.101632 0.000000 5 H 2.154233 2.945416 1.110140 1.767228 0.000000 6 C 2.421547 3.449973 2.685858 3.783917 2.703895 7 H 3.357633 4.302813 3.783902 4.879029 3.763759 8 H 2.770140 3.808168 2.704152 3.763949 2.263461 9 C 1.339938 2.149034 2.421612 3.357686 2.770094 10 H 2.149038 2.574316 3.450027 4.302852 3.808139 11 C 2.868888 3.859655 2.565062 3.522829 2.880962 12 H 3.863616 4.889256 3.319837 4.227963 3.374098 13 H 3.306365 4.146932 3.307466 4.171596 3.841303 14 C 2.481350 3.303476 1.557034 2.204893 2.190787 15 H 2.800803 3.356488 2.180770 2.483839 3.089715 16 H 3.437592 4.234014 2.187805 2.558835 2.476573 6 7 8 9 10 6 C 0.000000 7 H 1.101630 0.000000 8 H 1.110136 1.767233 0.000000 9 C 1.505042 2.176297 2.154201 0.000000 10 H 2.233458 2.440155 2.945313 1.081170 0.000000 11 C 1.557133 2.204929 2.190856 2.481514 3.303787 12 H 2.187817 2.559046 2.476290 3.437636 4.234320 13 H 2.180805 2.483546 3.089682 2.801327 3.357208 14 C 2.565361 3.522993 2.881651 2.868979 3.859722 15 H 3.307374 4.171277 3.841669 3.305949 4.146400 16 H 3.320522 4.228565 3.375391 3.863941 4.889542 11 12 13 14 15 11 C 0.000000 12 H 1.102743 0.000000 13 H 1.104992 1.767738 0.000000 14 C 1.547290 2.192949 2.187002 0.000000 15 H 2.187046 2.910637 2.302129 1.104998 0.000000 16 H 2.193003 2.322191 2.910308 1.102743 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972583 4.5841743 2.7155721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560929137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000474 -0.000001 0.000620 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165478064733E-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=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892636 0.000049248 0.000584153 2 1 0.000733259 0.000038761 0.001785783 3 6 -0.004763900 0.001783158 -0.005691167 4 1 -0.000623388 0.000131580 -0.001187333 5 1 0.000157397 0.001037333 -0.000374271 6 6 -0.004791728 -0.001776817 -0.005701893 7 1 -0.000624602 -0.000132375 -0.001186981 8 1 0.000159334 -0.001034493 -0.000375649 9 6 -0.000913241 -0.000042818 0.000584083 10 1 0.000730372 -0.000037085 0.001787044 11 6 0.005268122 0.000919878 0.004423266 12 1 0.000193603 0.000366572 0.000234343 13 1 -0.000045863 0.000539352 0.000228396 14 6 0.005262781 -0.000929439 0.004426003 15 1 -0.000044155 -0.000542235 0.000228808 16 1 0.000194646 -0.000370619 0.000235414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701893 RMS 0.002190142 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 = 0.000006317 at pt 33 Maximum DWI gradient std dev = 0.014482264 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 = 0.25801 NET REACTION COORDINATE UP TO THIS POINT = 3.91677 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234953 0.672537 -0.301970 2 1 0 1.971802 1.291816 -0.794963 3 6 0 0.093357 1.351140 0.406179 4 1 0 0.117740 2.446733 0.281739 5 1 0 0.168727 1.165476 1.498803 6 6 0 0.099261 -1.350864 0.405854 7 1 0 0.128274 -2.446291 0.280931 8 1 0 0.174035 -1.165361 1.498547 9 6 0 1.237888 -0.667141 -0.302135 10 1 0 1.977453 -1.283070 -0.795256 11 6 0 -1.230423 -0.774508 -0.128853 12 1 0 -2.071936 -1.159797 0.472148 13 1 0 -1.391019 -1.144590 -1.159057 14 6 0 -1.233694 0.769288 -0.129040 15 1 0 -1.395319 1.138482 -1.159405 16 1 0 -2.077104 1.151199 0.471450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081432 0.000000 3 C 1.505065 2.230430 0.000000 4 H 2.176385 2.435297 1.102906 0.000000 5 H 2.150026 2.920344 1.110847 1.767898 0.000000 6 C 2.425894 3.454291 2.702010 3.799669 2.744327 7 H 3.360298 4.304600 3.799656 4.893035 3.811786 8 H 2.783034 3.811807 2.744550 3.811956 2.330844 9 C 1.339681 2.149190 2.425926 3.360335 2.782979 10 H 2.149194 2.574891 3.454320 4.304634 3.811768 11 C 2.863911 3.868803 2.560670 3.516037 2.893168 12 H 3.859044 4.895691 3.316271 4.223505 3.388434 13 H 3.306399 4.168597 3.298788 4.153294 3.851420 14 C 2.476587 3.315372 1.544692 2.192928 2.184862 15 H 2.805464 3.390256 2.170813 2.465312 3.084321 16 H 3.434679 4.244669 2.180628 2.555726 2.469699 6 7 8 9 10 6 C 0.000000 7 H 1.102909 0.000000 8 H 1.110846 1.767898 0.000000 9 C 1.505058 2.176370 2.149991 0.000000 10 H 2.230441 2.435308 2.920223 1.081431 0.000000 11 C 1.544719 2.192906 2.184879 2.476714 3.315599 12 H 2.180595 2.555885 2.469395 3.434699 4.244886 13 H 2.170813 2.465003 3.084264 2.805962 3.390889 14 C 2.560845 3.516103 2.893719 2.863915 3.868783 15 H 3.298582 4.152890 3.851658 3.305898 4.167986 16 H 3.316804 4.223970 3.389544 3.859270 4.895880 11 12 13 14 15 11 C 0.000000 12 H 1.103537 0.000000 13 H 1.106378 1.767685 0.000000 14 C 1.543799 2.187567 2.179132 0.000000 15 H 2.179164 2.898596 2.283076 1.106380 0.000000 16 H 2.187597 2.311003 2.898261 1.103533 1.767677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962933 4.6135107 2.7083523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164187582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586974665055E-03 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 0.000627175 0.000151960 0.001531753 2 1 0.000261043 -0.000239808 0.000836207 3 6 -0.000441554 0.003139027 -0.003416247 4 1 -0.000155179 0.000054741 -0.000940718 5 1 0.000067358 0.000933469 -0.000337138 6 6 -0.000436870 -0.003133244 -0.003415955 7 1 -0.000154668 -0.000055229 -0.000939531 8 1 0.000070040 -0.000931338 -0.000337133 9 6 0.000616412 -0.000142320 0.001529828 10 1 0.000258411 0.000240375 0.000835755 11 6 -0.000134473 0.000299750 0.001840511 12 1 0.000075432 0.000069600 0.000303823 13 1 -0.000302341 0.000148617 0.000177725 14 6 -0.000125686 -0.000313782 0.001847693 15 1 -0.000301599 -0.000150791 0.000178424 16 1 0.000076499 -0.000071028 0.000305004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416247 RMS 0.001135282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029700481 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 = 0.25043 NET REACTION COORDINATE UP TO THIS POINT = 4.16720 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237783 0.672435 -0.295358 2 1 0 1.989414 1.287904 -0.770843 3 6 0 0.092125 1.361949 0.393731 4 1 0 0.113337 2.454710 0.241025 5 1 0 0.170816 1.203896 1.490441 6 6 0 0.098050 -1.361658 0.393410 7 1 0 0.123917 -2.454260 0.240267 8 1 0 0.176244 -1.203708 1.490171 9 6 0 1.240687 -0.667009 -0.295530 10 1 0 1.994988 -1.279090 -0.771159 11 6 0 -1.232244 -0.774028 -0.122723 12 1 0 -2.068931 -1.157666 0.486715 13 1 0 -1.406797 -1.140695 -1.152326 14 6 0 -1.235495 0.768763 -0.122889 15 1 0 -1.411084 1.134497 -1.152650 16 1 0 -2.074065 1.149027 0.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081590 0.000000 3 C 1.504263 2.227425 0.000000 4 H 2.174532 2.430016 1.103583 0.000000 5 H 2.147079 2.903061 1.110831 1.768864 0.000000 6 C 2.431240 3.457300 2.723613 3.819440 2.791207 7 H 3.362114 4.301884 3.819426 4.908981 3.866165 8 H 2.799087 3.822028 2.791389 3.866309 2.407610 9 C 1.339447 2.146672 2.431244 3.362133 2.799036 10 H 2.146671 2.567000 3.457303 4.301905 3.821997 11 C 2.867593 3.879523 2.565750 3.516767 2.912568 12 H 3.859438 4.902287 3.320733 4.227519 3.406010 13 H 3.318982 4.192597 3.301559 4.144777 3.869132 14 C 2.481155 3.330073 1.543159 2.189566 2.184006 15 H 2.822224 3.425302 2.168563 2.451358 3.081096 16 H 3.436002 4.255699 2.178587 2.559216 2.459932 6 7 8 9 10 6 C 0.000000 7 H 1.103585 0.000000 8 H 1.110831 1.768863 0.000000 9 C 1.504259 2.174515 2.147047 0.000000 10 H 2.227423 2.430002 2.902951 1.081590 0.000000 11 C 1.543173 2.189546 2.184008 2.481270 3.330252 12 H 2.178560 2.559389 2.459645 3.436018 4.255869 13 H 2.168569 2.451092 3.081035 2.822702 3.425869 14 C 2.565852 3.516782 2.913007 2.867528 3.879429 15 H 3.301299 4.144348 3.869278 3.318428 4.191928 16 H 3.321176 4.227909 3.406974 3.859594 4.902404 11 12 13 14 15 11 C 0.000000 12 H 1.103919 0.000000 13 H 1.106796 1.767814 0.000000 14 C 1.542794 2.185717 2.176032 0.000000 15 H 2.176051 2.893836 2.275196 1.106798 0.000000 16 H 2.185734 2.306699 2.893512 1.103916 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809321 4.6164944 2.6886867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093154605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138946705476E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773907 0.000066670 0.001578241 2 1 0.000217878 -0.000129197 0.000457296 3 6 -0.000195761 0.002408248 -0.002749727 4 1 -0.000065653 -0.000062280 -0.000736964 5 1 0.000012400 0.000742108 -0.000327026 6 6 -0.000189472 -0.002405283 -0.002749004 7 1 -0.000065721 0.000061743 -0.000736071 8 1 0.000015030 -0.000740807 -0.000326674 9 6 0.000768872 -0.000060499 0.001576575 10 1 0.000216686 0.000129770 0.000456673 11 6 -0.000517197 -0.000006266 0.001319736 12 1 0.000086966 0.000042349 0.000275239 13 1 -0.000315584 0.000063970 0.000180457 14 6 -0.000514468 -0.000002127 0.001324172 15 1 -0.000315523 -0.000065553 0.000180979 16 1 0.000087641 -0.000042845 0.000276097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749727 RMS 0.000917235 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 = 0.025195091 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 = 0.26072 NET REACTION COORDINATE UP TO THIS POINT = 4.42791 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241616 0.672295 -0.287907 2 1 0 2.005684 1.284045 -0.749290 3 6 0 0.091122 1.372224 0.380679 4 1 0 0.110055 2.461219 0.199391 5 1 0 0.171777 1.242470 1.480978 6 6 0 0.097078 -1.371923 0.380363 7 1 0 0.120668 -2.460763 0.198677 8 1 0 0.177346 -1.242229 1.480698 9 6 0 1.244501 -0.666846 -0.288086 10 1 0 2.011204 -1.275170 -0.749629 11 6 0 -1.235002 -0.773850 -0.116699 12 1 0 -2.065248 -1.155633 0.503312 13 1 0 -1.425448 -1.138163 -1.144558 14 6 0 -1.238247 0.768551 -0.116847 15 1 0 -1.429744 1.131880 -1.144861 16 1 0 -2.070362 1.146971 0.502714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503511 2.224894 0.000000 4 H 2.172128 2.424695 1.104144 0.000000 5 H 2.144437 2.887739 1.110855 1.769639 0.000000 6 C 2.436263 3.460211 2.744153 3.837433 2.837602 7 H 3.362936 4.298315 3.837418 4.921993 3.919291 8 H 2.815322 3.833762 2.837753 3.919414 2.484706 9 C 1.339144 2.144315 2.436254 3.362944 2.815282 10 H 2.144312 2.559221 3.460203 4.298327 3.833746 11 C 2.873027 3.890649 2.571307 3.517777 2.932089 12 H 3.860401 4.908516 3.324910 4.231539 3.422136 13 H 3.335392 4.218530 3.305809 4.137574 3.887413 14 C 2.487618 3.344967 1.542457 2.187018 2.183073 15 H 2.842842 3.461473 2.167504 2.438265 3.077683 16 H 3.437964 4.266199 2.176613 2.563878 2.448124 6 7 8 9 10 6 C 0.000000 7 H 1.104146 0.000000 8 H 1.110856 1.769637 0.000000 9 C 1.503509 2.172113 2.144408 0.000000 10 H 2.224887 2.424673 2.887643 1.082088 0.000000 11 C 1.542465 2.187002 2.183068 2.487722 3.345113 12 H 2.176591 2.564059 2.447859 3.437973 4.266335 13 H 2.167513 2.438037 3.077621 2.843292 3.461983 14 C 2.571369 3.517765 2.932455 2.872929 3.890519 15 H 3.305529 4.137143 3.887505 3.334825 4.217846 16 H 3.325296 4.231879 3.423000 3.860520 4.908596 11 12 13 14 15 11 C 0.000000 12 H 1.104300 0.000000 13 H 1.107018 1.767801 0.000000 14 C 1.542404 2.184264 2.174119 0.000000 15 H 2.174131 2.890165 2.270047 1.107020 0.000000 16 H 2.184274 2.302610 2.889854 1.104298 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): 4.6664462 4.6144370 2.6679158 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855665229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716410224499E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645817 0.000061864 0.001279962 2 1 0.000156390 -0.000088099 0.000344784 3 6 -0.000139099 0.001726103 -0.002147778 4 1 -0.000044972 -0.000124594 -0.000555296 5 1 -0.000001221 0.000566585 -0.000315205 6 6 -0.000133198 -0.001724667 -0.002147228 7 1 -0.000045459 0.000124099 -0.000554775 8 1 0.000000996 -0.000565863 -0.000314868 9 6 0.000644045 -0.000058461 0.001279083 10 1 0.000155821 0.000088491 0.000344451 11 6 -0.000455000 -0.000029490 0.001007035 12 1 0.000090927 0.000038102 0.000213415 13 1 -0.000255714 0.000045796 0.000171144 14 6 -0.000454830 0.000025265 0.001009738 15 1 -0.000255865 -0.000046898 0.000171573 16 1 0.000091360 -0.000038232 0.000213965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147778 RMS 0.000705256 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 = 0.033048093 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.68928 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245692 0.672142 -0.280277 2 1 0 2.021611 1.280520 -0.727378 3 6 0 0.090121 1.381826 0.367368 4 1 0 0.106934 2.466287 0.157726 5 1 0 0.172473 1.280574 1.470598 6 6 0 0.096111 -1.381520 0.367056 7 1 0 0.117570 -2.465829 0.157043 8 1 0 0.178192 -1.280298 1.470311 9 6 0 1.248568 -0.666676 -0.280458 10 1 0 2.027099 -1.271587 -0.727728 11 6 0 -1.237948 -0.773663 -0.110644 12 1 0 -2.061101 -1.153592 0.520519 13 1 0 -1.444848 -1.135969 -1.136212 14 6 0 -1.241194 0.768342 -0.110778 15 1 0 -1.449162 1.129609 -1.136498 16 1 0 -2.066204 1.144921 0.519964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222473 0.000000 4 H 2.169694 2.419802 1.104667 0.000000 5 H 2.141856 2.872353 1.110923 1.770266 0.000000 6 C 2.440923 3.462917 2.763352 3.853512 2.882773 7 H 3.363149 4.294497 3.853497 4.932128 3.970388 8 H 2.831277 3.845233 2.882905 3.970498 2.560878 9 C 1.338821 2.142173 2.440909 3.363152 2.831247 10 H 2.142169 2.552113 3.462906 4.294504 3.845230 11 C 2.878819 3.901892 2.576508 3.518240 2.951188 12 H 3.861277 4.914336 3.328597 4.235035 3.437539 13 H 3.352744 4.245339 3.310011 4.130200 3.905236 14 C 2.494511 3.359824 1.541877 2.184620 2.182106 15 H 2.864372 3.498059 2.166707 2.425523 3.073994 16 H 3.439849 4.276036 2.174660 2.568999 2.435936 6 7 8 9 10 6 C 0.000000 7 H 1.104669 0.000000 8 H 1.110925 1.770263 0.000000 9 C 1.502809 2.169682 2.141829 0.000000 10 H 2.222465 2.419780 2.872265 1.082625 0.000000 11 C 1.541883 2.184608 2.182098 2.494604 3.359949 12 H 2.174642 2.569180 2.435692 3.439850 4.276146 13 H 2.166717 2.425321 3.073931 2.864793 3.498523 14 C 2.576551 3.518213 2.951511 2.878712 3.901752 15 H 3.309730 4.129779 3.905302 3.352192 4.244670 16 H 3.328947 4.235339 3.438336 3.861382 4.914405 11 12 13 14 15 11 C 0.000000 12 H 1.104669 0.000000 13 H 1.107187 1.767721 0.000000 14 C 1.542008 2.182800 2.172416 0.000000 15 H 2.172426 2.886726 2.265582 1.107189 0.000000 16 H 2.182805 2.298519 2.886427 1.104667 1.767723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536894 4.6108755 2.6477386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649513597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115192447799E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468307 0.000069216 0.000958132 2 1 0.000090785 -0.000069788 0.000268447 3 6 -0.000093738 0.001208573 -0.001581452 4 1 -0.000031101 -0.000161129 -0.000394852 5 1 -0.000006322 0.000417997 -0.000294089 6 6 -0.000089026 -0.001207938 -0.001581128 7 1 -0.000031797 0.000160769 -0.000394582 8 1 -0.000004633 -0.000417641 -0.000293852 9 6 0.000468118 -0.000067348 0.000958013 10 1 0.000090478 0.000069993 0.000268362 11 6 -0.000329862 -0.000040069 0.000742736 12 1 0.000084604 0.000031122 0.000149299 13 1 -0.000185021 0.000036017 0.000150294 14 6 -0.000330529 0.000038056 0.000744391 15 1 -0.000185176 -0.000036759 0.000150649 16 1 0.000084911 -0.000031072 0.000149632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581452 RMS 0.000516056 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 = 0.000000483 at pt 47 Maximum DWI gradient std dev = 0.045088475 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 = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 4.95069 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249730 0.671984 -0.272555 2 1 0 2.037078 1.277208 -0.704989 3 6 0 0.089124 1.391003 0.353916 4 1 0 0.103917 2.470156 0.115964 5 1 0 0.173072 1.318638 1.459396 6 6 0 0.095151 -1.390695 0.353607 7 1 0 0.114566 -2.469698 0.115300 8 1 0 0.178943 -1.318339 1.459102 9 6 0 1.252604 -0.666504 -0.272735 10 1 0 2.042547 -1.268219 -0.705336 11 6 0 -1.240851 -0.773473 -0.104549 12 1 0 -2.056564 -1.151599 0.537868 13 1 0 -1.464330 -1.133894 -1.127470 14 6 0 -1.244101 0.768135 -0.104670 15 1 0 -1.468666 1.127462 -1.127740 16 1 0 -2.061660 1.142925 0.537353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 C 1.502151 2.220079 0.000000 4 H 2.167316 2.415409 1.105174 0.000000 5 H 2.139394 2.856711 1.111022 1.770758 0.000000 6 C 2.445359 3.465461 2.781705 3.868168 2.927342 7 H 3.362914 4.290481 3.868152 4.939865 4.020138 8 H 2.847210 3.856530 2.927463 4.020242 2.636984 9 C 1.338491 2.140154 2.445345 3.362916 2.847184 10 H 2.140151 2.545433 3.465449 4.290486 3.856532 11 C 2.884538 3.912881 2.581469 3.518260 2.970190 12 H 3.861842 4.919523 3.332063 4.238253 3.452907 13 H 3.370192 4.272208 3.314035 4.122463 3.922738 14 C 2.501323 3.374266 1.541348 2.182362 2.181223 15 H 2.885910 3.534315 2.165980 2.413016 3.070036 16 H 3.441371 4.284986 2.172802 2.574652 2.423853 6 7 8 9 10 6 C 0.000000 7 H 1.105176 0.000000 8 H 1.111025 1.770756 0.000000 9 C 1.502150 2.167305 2.139368 0.000000 10 H 2.220071 2.415390 2.856629 1.083151 0.000000 11 C 1.541353 2.182353 2.181215 2.501408 3.374377 12 H 2.172786 2.574831 2.423627 3.441364 4.285076 13 H 2.165991 2.412832 3.069971 2.886304 3.534746 14 C 2.581504 3.518227 2.970490 2.884435 3.912747 15 H 3.313763 4.122054 3.922794 3.369667 4.271572 16 H 3.332391 4.238529 3.453657 3.861945 4.919594 11 12 13 14 15 11 C 0.000000 12 H 1.105019 0.000000 13 H 1.107345 1.767599 0.000000 14 C 1.541611 2.181360 2.170791 0.000000 15 H 2.170800 2.883400 2.261360 1.107347 0.000000 16 H 2.181364 2.294530 2.883113 1.105018 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416554 4.6071039 2.6283532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488231374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146105132612E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000289798 0.000077898 0.000665421 2 1 0.000031650 -0.000056914 0.000196869 3 6 -0.000051506 0.000807468 -0.001061075 4 1 -0.000019359 -0.000187220 -0.000252858 5 1 -0.000010103 0.000290280 -0.000272840 6 6 -0.000048149 -0.000807193 -0.001060929 7 1 -0.000020170 0.000187004 -0.000252721 8 1 -0.000008932 -0.000290130 -0.000272708 9 6 0.000290182 -0.000076920 0.000665687 10 1 0.000031426 0.000056957 0.000196912 11 6 -0.000199142 -0.000050993 0.000506507 12 1 0.000074828 0.000024409 0.000090447 13 1 -0.000117819 0.000028504 0.000126456 14 6 -0.000199876 0.000050101 0.000507476 15 1 -0.000117904 -0.000028974 0.000126740 16 1 0.000075077 -0.000024277 0.000090617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061075 RMS 0.000351106 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 = 0.066131774 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 = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 5.21211 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253577 0.671826 -0.264747 2 1 0 2.051883 1.274024 -0.682350 3 6 0 0.088147 1.399932 0.340388 4 1 0 0.101013 2.472955 0.074003 5 1 0 0.173590 1.356998 1.447399 6 6 0 0.094209 -1.399623 0.340082 7 1 0 0.111671 -2.472497 0.073349 8 1 0 0.179617 -1.356685 1.447098 9 6 0 1.256452 -0.666333 -0.264922 10 1 0 2.057340 -1.264981 -0.682687 11 6 0 -1.243580 -0.773294 -0.098424 12 1 0 -2.051645 -1.149647 0.555170 13 1 0 -1.483599 -1.131869 -1.118414 14 6 0 -1.246835 0.767943 -0.098535 15 1 0 -1.487955 1.125366 -1.118671 16 1 0 -2.056736 1.140976 0.554688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501517 2.217680 0.000000 4 H 2.164999 2.411513 1.105670 0.000000 5 H 2.137118 2.840897 1.111133 1.771114 0.000000 6 C 2.449664 3.467887 2.799562 3.881715 2.971769 7 H 3.362294 4.286248 3.881697 4.945464 4.069014 8 H 2.863330 3.867888 2.971887 4.069117 2.713690 9 C 1.338162 2.138210 2.449650 3.362297 2.863302 10 H 2.138207 2.539011 3.467876 4.286253 3.867887 11 C 2.889953 3.923335 2.586303 3.517925 2.989328 12 H 3.861932 4.923878 3.335445 4.241309 3.468575 13 H 3.387358 4.298617 3.317907 4.114318 3.940067 14 C 2.507774 3.387993 1.540857 2.180260 2.180483 15 H 2.907040 3.569724 2.165257 2.400685 3.065795 16 H 3.442347 4.292868 2.171061 2.580913 2.412044 6 7 8 9 10 6 C 0.000000 7 H 1.105671 0.000000 8 H 1.111136 1.771112 0.000000 9 C 1.501517 2.164989 2.137094 0.000000 10 H 2.217672 2.411496 2.840817 1.083665 0.000000 11 C 1.540862 2.180252 2.180475 2.507852 3.388096 12 H 2.171047 2.581089 2.411832 3.442332 4.292942 13 H 2.165267 2.400514 3.065727 2.907413 3.570130 14 C 2.586335 3.517888 2.989614 2.889858 3.923212 15 H 3.317646 4.113920 3.940120 3.386863 4.298018 16 H 3.335756 4.241564 3.469291 3.862038 4.923957 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 H 1.107504 1.767448 0.000000 14 C 1.541240 2.179954 2.169215 0.000000 15 H 2.169225 2.880134 2.257240 1.107505 0.000000 16 H 2.179956 2.290628 2.879858 1.105347 1.767452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296264 4.6038689 2.6098184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6373506069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165893703760E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-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 0.000134442 0.000085918 0.000405044 2 1 -0.000016807 -0.000045953 0.000130803 3 6 -0.000014721 0.000481871 -0.000596073 4 1 -0.000009469 -0.000206659 -0.000126605 5 1 -0.000013346 0.000176988 -0.000253077 6 6 -0.000012623 -0.000481731 -0.000596043 7 1 -0.000010351 0.000206556 -0.000126523 8 1 -0.000012639 -0.000176936 -0.000253027 9 6 0.000134909 -0.000085536 0.000405261 10 1 -0.000017014 0.000045856 0.000130875 11 6 -0.000086061 -0.000060796 0.000297662 12 1 0.000063601 0.000018523 0.000038949 13 1 -0.000058552 0.000022166 0.000102727 14 6 -0.000086616 0.000060508 0.000298098 15 1 -0.000058558 -0.000022418 0.000102932 16 1 0.000063805 -0.000018355 0.000038997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596073 RMS 0.000211282 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 = 0.000000473 at pt 47 Maximum DWI gradient std dev = 0.109412566 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 = 0.26143 NET REACTION COORDINATE UP TO THIS POINT = 5.47353 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257188 0.671670 -0.256850 2 1 0 2.065968 1.270938 -0.659559 3 6 0 0.087192 1.408665 0.326807 4 1 0 0.098234 2.474704 0.031836 5 1 0 0.174021 1.395723 1.434580 6 6 0 0.093291 -1.408357 0.326501 7 1 0 0.108896 -2.474245 0.031183 8 1 0 0.180208 -1.395407 1.434269 9 6 0 1.260063 -0.666164 -0.257020 10 1 0 2.071416 -1.261842 -0.659886 11 6 0 -1.246096 -0.773132 -0.092272 12 1 0 -2.046345 -1.147726 0.572378 13 1 0 -1.502569 -1.129880 -1.109069 14 6 0 -1.249356 0.767769 -0.092377 15 1 0 -1.506933 1.123302 -1.109322 16 1 0 -2.051434 1.139067 0.571915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500902 2.215274 0.000000 4 H 2.162740 2.408122 1.106151 0.000000 5 H 2.135050 2.824969 1.111246 1.771337 0.000000 6 C 2.453867 3.470215 2.817028 3.894229 3.016160 7 H 3.361297 4.281782 3.894208 4.948961 4.117088 8 H 2.879683 3.879382 3.016279 4.117195 2.791137 9 C 1.337837 2.136325 2.453853 3.361300 2.879649 10 H 2.136323 2.532787 3.470204 4.281788 3.879374 11 C 2.894990 3.933167 2.591047 3.517253 3.008645 12 H 3.861496 4.927344 3.338776 4.244221 3.484617 13 H 3.404132 4.324401 3.321640 4.105760 3.957243 14 C 2.513772 3.400918 1.540398 2.178315 2.179892 15 H 2.927635 3.604123 2.164517 2.388533 3.061251 16 H 3.442715 4.299641 2.169443 2.587795 2.400566 6 7 8 9 10 6 C 0.000000 7 H 1.106153 0.000000 8 H 1.111248 1.771335 0.000000 9 C 1.500901 2.162731 2.135027 0.000000 10 H 2.215265 2.408107 2.824888 1.084171 0.000000 11 C 1.540403 2.178309 2.179884 2.513846 3.401016 12 H 2.169431 2.587974 2.400363 3.442694 4.299704 13 H 2.164528 2.388370 3.061178 2.927995 3.604517 14 C 2.591078 3.517211 3.008925 2.894902 3.933054 15 H 3.321386 4.105363 3.957296 3.403657 4.323828 16 H 3.339079 4.244460 3.485318 3.861607 4.927432 11 12 13 14 15 11 C 0.000000 12 H 1.105657 0.000000 13 H 1.107666 1.767279 0.000000 14 C 1.540905 2.178581 2.167683 0.000000 15 H 2.167693 2.876916 2.253187 1.107667 0.000000 16 H 2.178582 2.286799 2.876644 1.105656 1.767282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173941 4.6014055 2.5921408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5305997381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000080 0.000000 -0.000247 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175980192267E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010639 0.000093072 0.000175029 2 1 -0.000055178 -0.000036549 0.000072089 3 6 0.000016063 0.000210815 -0.000189083 4 1 -0.000001312 -0.000219918 -0.000014813 5 1 -0.000016054 0.000075000 -0.000233948 6 6 0.000017037 -0.000210735 -0.000189144 7 1 -0.000002245 0.000219919 -0.000014750 8 1 -0.000015764 -0.000075000 -0.000233980 9 6 0.000011067 -0.000093114 0.000175058 10 1 -0.000055368 0.000036325 0.000072128 11 6 0.000001907 -0.000068657 0.000115312 12 1 0.000051981 0.000013509 -0.000005148 13 1 -0.000008241 0.000016695 0.000080531 14 6 0.000001556 0.000068708 0.000115289 15 1 -0.000008184 -0.000016757 0.000080604 16 1 0.000052097 -0.000013313 -0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233980 RMS 0.000105365 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 = 0.228760464 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 = 0.26145 NET REACTION COORDINATE UP TO THIS POINT = 5.73498 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230350 0.714079 -0.278510 2 1 0 1.811692 1.224237 -1.046536 3 6 0 0.367133 1.415751 0.518638 4 1 0 0.239114 2.484266 0.408976 5 1 0 0.021919 1.036086 1.475671 6 6 0 0.373791 -1.414610 0.518379 7 1 0 0.250247 -2.483570 0.408165 8 1 0 0.026666 -1.036792 1.475412 9 6 0 1.233580 -0.708778 -0.278698 10 1 0 1.817150 -1.216056 -1.046958 11 6 0 -1.498116 -0.686547 -0.256087 12 1 0 -1.997668 -1.253498 0.519914 13 1 0 -1.307312 -1.248649 -1.162716 14 6 0 -1.500686 0.680544 -0.256296 15 1 0 -1.312164 1.242972 -1.163242 16 1 0 -2.003067 1.245774 0.519182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089993 0.000000 3 C 1.368552 2.138504 0.000000 4 H 2.142136 2.485797 1.081729 0.000000 5 H 2.154332 3.098422 1.085923 1.811694 0.000000 6 C 2.429000 3.388219 2.830369 3.902734 2.654455 7 H 3.414247 4.278095 3.902637 4.967849 3.685062 8 H 2.755113 3.828680 2.654488 3.685142 2.072884 9 C 1.422860 2.158781 2.429012 3.414291 2.755083 10 H 2.158765 2.440299 3.388223 4.278121 3.828662 11 C 3.067049 3.902658 2.915307 3.676185 2.876970 12 H 3.863799 4.806679 3.566115 4.357337 3.199124 13 H 3.327739 3.982066 3.567877 4.335471 3.734696 14 C 2.731332 3.448468 2.151697 2.592856 2.333333 15 H 2.743512 3.126092 2.382984 2.533603 2.964193 16 H 3.372536 4.123630 2.376287 2.563862 2.249313 6 7 8 9 10 6 C 0.000000 7 H 1.081706 0.000000 8 H 1.085888 1.811676 0.000000 9 C 1.368491 2.142105 2.154330 0.000000 10 H 2.138454 2.485791 3.098437 1.090003 0.000000 11 C 2.152651 2.593704 2.333607 2.731880 3.449181 12 H 2.376925 2.564895 2.248970 3.372753 4.124236 13 H 2.383218 2.533513 2.963798 2.743917 3.126775 14 C 2.916068 3.676805 2.877649 3.067071 3.902598 15 H 3.568338 4.335616 3.735276 3.327545 3.981576 16 H 3.567505 4.358642 3.200672 3.864294 4.807022 11 12 13 14 15 11 C 0.000000 12 H 1.083126 0.000000 13 H 1.083671 1.818752 0.000000 14 C 1.367094 2.142431 2.140275 0.000000 15 H 2.140223 3.087927 2.491626 1.083705 0.000000 16 H 2.142401 2.499278 3.087880 1.083161 1.818765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831357 3.8271182 2.4371865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9232313158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000883 0.000003 -0.002924 Rot= 0.999999 -0.000004 0.001453 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111866154036 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.20D-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=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-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 -0.000155662 0.002569040 0.000615952 2 1 -0.000232783 -0.000163246 -0.000293202 3 6 0.010134144 0.003850347 0.003858944 4 1 0.000416587 0.000206818 0.000276991 5 1 -0.000505078 -0.000064026 -0.000630896 6 6 0.010098754 -0.003810061 0.003843033 7 1 0.000424176 -0.000212033 0.000283757 8 1 -0.000504450 0.000064939 -0.000624528 9 6 -0.000131318 -0.002558649 0.000599342 10 1 -0.000232660 0.000162551 -0.000292660 11 6 -0.010485329 0.002400182 -0.004167042 12 1 0.000462600 -0.000019630 0.000060695 13 1 0.000382172 -0.000022118 0.000296375 14 6 -0.010525606 -0.002447755 -0.004190899 15 1 0.000379783 0.000023070 0.000300519 16 1 0.000474671 0.000020570 0.000063620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010525606 RMS 0.003379411 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 = 0.000016745 at pt 24 Maximum DWI gradient std dev = 0.034441323 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.26125 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229770 0.718720 -0.277141 2 1 0 1.807922 1.221659 -1.052538 3 6 0 0.384306 1.421866 0.524388 4 1 0 0.248401 2.489013 0.414622 5 1 0 0.011616 1.034061 1.467369 6 6 0 0.390917 -1.420640 0.524097 7 1 0 0.259630 -2.488308 0.413903 8 1 0 0.016369 -1.034786 1.467122 9 6 0 1.233021 -0.713418 -0.277339 10 1 0 1.813383 -1.213493 -1.052946 11 6 0 -1.515412 -0.681553 -0.262943 12 1 0 -1.991048 -1.255573 0.522529 13 1 0 -1.300377 -1.250714 -1.159479 14 6 0 -1.518035 0.675461 -0.263182 15 1 0 -1.305290 1.245076 -1.159997 16 1 0 -1.996343 1.247874 0.521872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 C 1.360762 2.133884 0.000000 4 H 2.139056 2.488143 1.081352 0.000000 5 H 2.150966 3.100297 1.085589 1.811416 0.000000 6 C 2.433622 3.387539 2.842514 3.913781 2.656913 7 H 3.421073 4.279195 3.913721 4.977334 3.684885 8 H 2.754919 3.827518 2.656928 3.684936 2.068852 9 C 1.432142 2.162398 2.433623 3.421090 2.754908 10 H 2.162388 2.435158 3.387530 4.279191 3.827512 11 C 3.081718 3.910272 2.941630 3.690883 2.875608 12 H 3.861473 4.801009 3.579244 4.364482 3.185248 13 H 3.325482 3.973108 3.579979 4.343048 3.720464 14 C 2.748181 3.461706 2.190043 2.620818 2.337356 15 H 2.735510 3.115155 2.392309 2.537865 2.946492 16 H 3.365446 4.117267 2.387000 2.567256 2.229704 6 7 8 9 10 6 C 0.000000 7 H 1.081339 0.000000 8 H 1.085572 1.811401 0.000000 9 C 1.360736 2.139052 2.150969 0.000000 10 H 2.133866 2.488162 3.100313 1.090165 0.000000 11 C 2.190839 2.621690 2.337574 2.748655 3.462360 12 H 2.387679 2.568460 2.229513 3.365760 4.117959 13 H 2.392442 2.537871 2.946096 2.735866 3.115803 14 C 2.942371 3.691608 2.876333 3.081801 3.910271 15 H 3.580410 4.343304 3.721063 3.325328 3.972674 16 H 3.580501 4.365790 3.186698 3.861890 4.801290 11 12 13 14 15 11 C 0.000000 12 H 1.082911 0.000000 13 H 1.083495 1.818296 0.000000 14 C 1.357016 2.137750 2.135620 0.000000 15 H 2.135592 3.091020 2.495795 1.083512 0.000000 16 H 2.137737 2.503453 3.090996 1.082934 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3604295 3.7810146 2.4148266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7297673091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000360 0.000001 -0.000115 Rot= 1.000000 0.000001 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109525274099 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.36D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036490 0.003468336 0.000846556 2 1 -0.000275764 -0.000219532 -0.000430788 3 6 0.015345306 0.005938793 0.005818172 4 1 0.000835186 0.000405661 0.000507279 5 1 -0.000632285 -0.000051347 -0.000723435 6 6 0.015337207 -0.005863226 0.005797190 7 1 0.000838229 -0.000402454 0.000508978 8 1 -0.000633211 0.000049548 -0.000723415 9 6 -0.000025432 -0.003469762 0.000844838 10 1 -0.000276452 0.000218043 -0.000430108 11 6 -0.016041897 0.003328715 -0.006366509 12 1 0.000432521 -0.000087414 0.000078051 13 1 0.000382022 -0.000082867 0.000287826 14 6 -0.016062839 -0.003404847 -0.006380691 15 1 0.000378874 0.000084363 0.000287330 16 1 0.000435024 0.000087990 0.000078726 ------------------------------------------------------------------- Cartesian Forces: Max 0.016062839 RMS 0.005119770 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 = 0.000017201 at pt 45 Maximum DWI gradient std dev = 0.020396596 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52250 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229750 0.722495 -0.276181 2 1 0 1.804926 1.219080 -1.058132 3 6 0 0.401274 1.428398 0.530641 4 1 0 0.260705 2.494678 0.421723 5 1 0 0.003795 1.033415 1.460114 6 6 0 0.407880 -1.427090 0.530330 7 1 0 0.271970 -2.493923 0.421018 8 1 0 0.008537 -1.034167 1.459863 9 6 0 1.233014 -0.717194 -0.276381 10 1 0 1.810377 -1.210931 -1.058530 11 6 0 -1.533137 -0.677779 -0.269958 12 1 0 -1.987257 -1.257373 0.523863 13 1 0 -1.296353 -1.252489 -1.157223 14 6 0 -1.535777 0.671603 -0.270211 15 1 0 -1.301305 1.246865 -1.157748 16 1 0 -1.992537 1.249685 0.523221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090354 0.000000 3 C 1.354856 2.130317 0.000000 4 H 2.136996 2.490329 1.081006 0.000000 5 H 2.148106 3.101630 1.085321 1.810952 0.000000 6 C 2.438574 3.387796 2.855495 3.926031 2.661178 7 H 3.427648 4.280681 3.925982 4.988613 3.686970 8 H 2.755189 3.826804 2.661188 3.687013 2.067587 9 C 1.439692 2.165034 2.438574 3.427660 2.755182 10 H 2.165025 2.430017 3.387786 4.280674 3.826800 11 C 3.097474 3.919433 2.969660 3.709551 2.878106 12 H 3.861228 4.797518 3.594230 4.375117 3.176250 13 H 3.325356 3.966914 3.594159 4.354166 3.710282 14 C 2.766002 3.475751 2.228513 2.651363 2.344188 15 H 2.731001 3.107953 2.404659 2.547870 2.932925 16 H 3.361563 4.113677 2.400484 2.576317 2.215826 6 7 8 9 10 6 C 0.000000 7 H 1.080997 0.000000 8 H 1.085309 1.810934 0.000000 9 C 1.354836 2.136993 2.148106 0.000000 10 H 2.130305 2.490347 3.101641 1.090358 0.000000 11 C 2.229232 2.652214 2.344366 2.766439 3.476375 12 H 2.401151 2.577545 2.215651 3.361894 4.114383 13 H 2.404731 2.547869 2.932497 2.731322 3.108575 14 C 2.970384 3.710296 2.878838 3.097579 3.919455 15 H 3.594573 4.354445 3.710886 3.325223 3.966506 16 H 3.595439 4.376419 3.177668 3.861626 4.797783 11 12 13 14 15 11 C 0.000000 12 H 1.082731 0.000000 13 H 1.083327 1.817532 0.000000 14 C 1.349384 2.134323 2.132192 0.000000 15 H 2.132175 3.093470 2.499359 1.083340 0.000000 16 H 2.134314 2.507064 3.093451 1.082748 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): 4.3350230 3.7313252 2.3906138 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4956858754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000378 0.000001 -0.000092 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106558005468 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.29D-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=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.62D-08 Max=5.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416826 0.003229986 0.000641824 2 1 -0.000228558 -0.000234914 -0.000448198 3 6 0.017295509 0.007047535 0.006942555 4 1 0.001227567 0.000542341 0.000698994 5 1 -0.000503496 0.000055796 -0.000663305 6 6 0.017292759 -0.006964080 0.006922348 7 1 0.001230572 -0.000537195 0.000699835 8 1 -0.000504053 -0.000057329 -0.000663694 9 6 0.000427127 -0.003228842 0.000639734 10 1 -0.000229456 0.000233533 -0.000447465 11 6 -0.018583582 0.002796333 -0.007350372 12 1 0.000201853 -0.000099136 -0.000003630 13 1 0.000180023 -0.000094100 0.000199836 14 6 -0.018603258 -0.002883945 -0.007364746 15 1 0.000177073 0.000094571 0.000199068 16 1 0.000203093 0.000099445 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.018603258 RMS 0.005840205 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 = 0.000010715 at pt 45 Maximum DWI gradient std dev = 0.011116738 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78377 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230214 0.725487 -0.275567 2 1 0 1.802832 1.216585 -1.063138 3 6 0 0.417977 1.435183 0.537253 4 1 0 0.276222 2.501169 0.430225 5 1 0 -0.001324 1.034294 1.454205 6 6 0 0.424583 -1.433794 0.536924 7 1 0 0.287520 -2.500348 0.429526 8 1 0 0.003413 -1.035062 1.453948 9 6 0 1.233487 -0.720184 -0.275770 10 1 0 1.808273 -1.208450 -1.063528 11 6 0 -1.551131 -0.675090 -0.277057 12 1 0 -1.986624 -1.258904 0.523809 13 1 0 -1.295382 -1.253987 -1.156074 14 6 0 -1.553788 0.668830 -0.277323 15 1 0 -1.300368 1.248362 -1.156607 16 1 0 -1.991896 1.251215 0.523175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090568 0.000000 3 C 1.350583 2.127642 0.000000 4 H 2.135718 2.492153 1.080683 0.000000 5 H 2.145731 3.102455 1.085046 1.810328 0.000000 6 C 2.443701 3.388846 2.868984 3.939204 2.667257 7 H 3.433925 4.282501 3.939166 5.001530 3.691490 8 H 2.756047 3.826689 2.667265 3.691526 2.069362 9 C 1.445675 2.166836 2.443700 3.433934 2.756042 10 H 2.166828 2.425041 3.388837 4.282493 3.826686 11 C 3.114080 3.930068 2.998956 3.732035 2.884643 12 H 3.863270 4.796502 3.611148 4.389463 3.172667 13 H 3.327497 3.963748 3.610345 4.368922 3.704642 14 C 2.784578 3.490622 2.266867 2.684590 2.354124 15 H 2.730105 3.104770 2.420077 2.563824 2.923984 16 H 3.361008 4.113096 2.416926 2.591406 2.208223 6 7 8 9 10 6 C 0.000000 7 H 1.080675 0.000000 8 H 1.085036 1.810310 0.000000 9 C 1.350569 2.135715 2.145730 0.000000 10 H 2.127634 2.492169 3.102462 1.090571 0.000000 11 C 2.267519 2.685417 2.354265 2.784984 3.491219 12 H 2.417577 2.592644 2.208056 3.361348 4.113810 13 H 2.420093 2.563810 2.923527 2.730395 3.105368 14 C 2.999662 3.732793 2.885381 3.114204 3.930108 15 H 3.610742 4.369214 3.705249 3.327382 3.963361 16 H 3.612317 4.390756 3.174061 3.863655 4.796756 11 12 13 14 15 11 C 0.000000 12 H 1.082533 0.000000 13 H 1.083144 1.816548 0.000000 14 C 1.343923 2.131975 2.129836 0.000000 15 H 2.129826 3.095340 2.502354 1.083153 0.000000 16 H 2.131970 2.510125 3.095327 1.082547 1.816560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076558 3.6787843 2.3649436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2251182500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000403 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103373729354 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-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=9.90D-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=4.42D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.38D-09 Max=4.00D-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 0.000805730 0.002651448 0.000420027 2 1 -0.000153966 -0.000228010 -0.000407707 3 6 0.017515400 0.007327312 0.007307446 4 1 0.001539366 0.000619360 0.000829222 5 1 -0.000292230 0.000181128 -0.000527342 6 6 0.017516935 -0.007243638 0.007288387 7 1 0.001542212 -0.000612714 0.000829477 8 1 -0.000292400 -0.000181850 -0.000527815 9 6 0.000813197 -0.002648554 0.000418341 10 1 -0.000154879 0.000226934 -0.000407017 11 6 -0.019251017 0.002037904 -0.007586059 12 1 -0.000080818 -0.000093898 -0.000106761 13 1 -0.000077530 -0.000087472 0.000088049 14 6 -0.019269664 -0.002127736 -0.007599070 15 1 -0.000080214 0.000086700 0.000087208 16 1 -0.000080122 0.000093086 -0.000106387 ------------------------------------------------------------------- Cartesian Forces: Max 0.019269664 RMS 0.005979426 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 = 0.000006151 at pt 34 Maximum DWI gradient std dev = 0.007645308 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231029 0.727845 -0.275173 2 1 0 1.801565 1.214189 -1.067516 3 6 0 0.434403 1.442001 0.544028 4 1 0 0.294742 2.508263 0.439885 5 1 0 -0.003927 1.036614 1.449699 6 6 0 0.441011 -1.440534 0.543682 7 1 0 0.306071 -2.507363 0.439187 8 1 0 0.000809 -1.037388 1.449436 9 6 0 1.234309 -0.722540 -0.275377 10 1 0 1.806995 -1.206063 -1.067899 11 6 0 -1.569241 -0.673190 -0.284171 12 1 0 -1.988988 -1.260206 0.522470 13 1 0 -1.297293 -1.255241 -1.155987 14 6 0 -1.571913 0.666846 -0.284449 15 1 0 -1.302308 1.249602 -1.156530 16 1 0 -1.994255 1.252503 0.521840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090802 0.000000 3 C 1.347488 2.125583 0.000000 4 H 2.134907 2.493471 1.080400 0.000000 5 H 2.143744 3.102854 1.084763 1.809607 0.000000 6 C 2.448779 3.390372 2.882543 3.952868 2.674902 7 H 3.439829 4.284461 3.952839 5.015638 3.698243 8 H 2.757492 3.827188 2.674909 3.698274 2.074007 9 C 1.450388 2.167990 2.448778 3.439836 2.757487 10 H 2.167983 2.420258 3.390363 4.284453 3.827184 11 C 3.131213 3.941847 3.028950 3.757703 2.894813 12 H 3.867439 4.797809 3.629767 4.407221 3.174208 13 H 3.331798 3.963437 3.628214 4.386952 3.703376 14 C 2.803621 3.506156 2.304896 2.720272 2.366976 15 H 2.732548 3.105351 2.438253 2.585215 2.919518 16 H 3.363474 4.115309 2.436141 2.612118 2.206566 6 7 8 9 10 6 C 0.000000 7 H 1.080394 0.000000 8 H 1.084756 1.809589 0.000000 9 C 1.347477 2.134906 2.143742 0.000000 10 H 2.125578 2.493484 3.102859 1.090805 0.000000 11 C 2.305487 2.721071 2.367084 2.803998 3.506730 12 H 2.436773 2.613356 2.206401 3.363820 4.116029 13 H 2.438218 2.585182 2.919034 2.732811 3.105927 14 C 3.029639 3.758467 2.895553 3.131351 3.941904 15 H 3.628597 4.387252 3.703984 3.331696 3.963069 16 H 3.630902 4.408506 3.175581 3.867813 4.798054 11 12 13 14 15 11 C 0.000000 12 H 1.082333 0.000000 13 H 1.082960 1.815402 0.000000 14 C 1.340039 2.130399 2.128242 0.000000 15 H 2.128237 3.096725 2.504849 1.082967 0.000000 16 H 2.130396 2.512715 3.096715 1.082345 1.815413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2794948 3.6244614 2.3384002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9279091460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000422 0.000001 -0.000025 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100193021142 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062478 0.002055508 0.000274264 2 1 -0.000081459 -0.000211608 -0.000345397 3 6 0.016857388 0.007077798 0.007173605 4 1 0.001751015 0.000642804 0.000896566 5 1 -0.000086488 0.000289556 -0.000376672 6 6 0.016861543 -0.006998053 0.007156494 7 1 0.001753611 -0.000635134 0.000896443 8 1 -0.000086254 -0.000289461 -0.000377218 9 6 0.001067333 -0.002051385 0.000272830 10 1 -0.000082323 0.000210870 -0.000344779 11 6 -0.018855882 0.001399316 -0.007394679 12 1 -0.000333690 -0.000082736 -0.000197735 13 1 -0.000309408 -0.000075021 -0.000014632 14 6 -0.018872751 -0.001486609 -0.007405941 15 1 -0.000311784 0.000073205 -0.000015498 16 1 -0.000333330 0.000080949 -0.000197651 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872751 RMS 0.005803002 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= -0.0001324952 Current lowest Hessian eigenvalue = 0.0000205340 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003496 at pt 34 Maximum DWI gradient std dev = 0.005483000 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.30639 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232103 0.729704 -0.274897 2 1 0 1.801012 1.211886 -1.071289 3 6 0 0.450564 1.448701 0.550828 4 1 0 0.315901 2.515725 0.450415 5 1 0 -0.004344 1.040204 1.446523 6 6 0 0.457178 -1.447158 0.550466 7 1 0 0.327259 -2.514733 0.449714 8 1 0 0.000397 -1.040975 1.446253 9 6 0 1.235388 -0.724394 -0.275102 10 1 0 1.806433 -1.203767 -1.071665 11 6 0 -1.587373 -0.671838 -0.291256 12 1 0 -1.994021 -1.261319 0.520022 13 1 0 -1.301738 -1.256292 -1.156850 14 6 0 -1.590060 0.665409 -0.291544 15 1 0 -1.306781 1.250627 -1.157402 16 1 0 -1.999287 1.253592 0.519393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091054 0.000000 3 C 1.345207 2.123924 0.000000 4 H 2.134333 2.494220 1.080165 0.000000 5 H 2.142077 3.102928 1.084472 1.808853 0.000000 6 C 2.453662 3.392123 2.895867 3.966662 2.683820 7 H 3.445312 4.286384 3.966641 5.030470 3.706907 8 H 2.759486 3.828266 2.683827 3.706933 2.081185 9 C 1.454102 2.168647 2.453661 3.445316 2.759480 10 H 2.168641 2.415659 3.392116 4.286377 3.828261 11 C 3.148656 3.954494 3.059245 3.785906 2.908082 12 H 3.873493 4.801176 3.649816 4.427939 3.180287 13 H 3.338020 3.965638 3.647426 4.407740 3.706032 14 C 2.822945 3.522217 2.342496 2.758053 2.382403 15 H 2.737902 3.109227 2.458769 2.611253 2.919082 16 H 3.368566 4.119986 2.457810 2.637771 2.210181 6 7 8 9 10 6 C 0.000000 7 H 1.080160 0.000000 8 H 1.084467 1.808836 0.000000 9 C 1.345199 2.134331 2.142076 0.000000 10 H 2.123920 2.494230 3.102930 1.091056 0.000000 11 C 2.343033 2.758825 2.382480 2.823296 3.522770 12 H 2.458422 2.639002 2.210013 3.368916 4.120708 13 H 2.458687 2.611198 2.918572 2.738139 3.109782 14 C 3.059919 3.786672 2.908821 3.148806 3.954564 15 H 3.647795 4.408043 3.706639 3.337931 3.965287 16 H 3.650922 4.429214 3.181641 3.873857 4.801415 11 12 13 14 15 11 C 0.000000 12 H 1.082138 0.000000 13 H 1.082787 1.814162 0.000000 14 C 1.337250 2.129344 2.127163 0.000000 15 H 2.127161 3.097729 2.506925 1.082792 0.000000 16 H 2.129343 2.514916 3.097722 1.082148 1.814171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2514076 3.5691820 2.3114215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6126477282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000436 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971329185105E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-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=6.88D-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=4.16D-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 0.001208967 0.001548869 0.000204293 2 1 -0.000022410 -0.000192132 -0.000281073 3 6 0.015777411 0.006535731 0.006754314 4 1 0.001863493 0.000624836 0.000909969 5 1 0.000078643 0.000367513 -0.000241412 6 6 0.015783060 -0.006461823 0.006739478 7 1 0.001865764 -0.000616603 0.000909608 8 1 0.000079212 -0.000366764 -0.000242006 9 6 0.001211801 -0.001543995 0.000203014 10 1 -0.000023207 0.000191698 -0.000280545 11 6 -0.017892713 0.000940742 -0.006974175 12 1 -0.000526421 -0.000070504 -0.000263478 13 1 -0.000484052 -0.000061736 -0.000094995 14 6 -0.017907168 -0.001022988 -0.006983580 15 1 -0.000486118 0.000059172 -0.000095845 16 1 -0.000526262 0.000067985 -0.000263567 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907168 RMS 0.005463337 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 = 0.000001968 at pt 34 Maximum DWI gradient std dev = 0.004112934 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 1.56775 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233381 0.731173 -0.274668 2 1 0 1.801054 1.209665 -1.074523 3 6 0 0.466488 1.455187 0.557570 4 1 0 0.339255 2.523337 0.461530 5 1 0 -0.002939 1.044856 1.444532 6 6 0 0.473107 -1.453569 0.557193 7 1 0 0.350639 -2.522243 0.460824 8 1 0 0.001809 -1.045617 1.444254 9 6 0 1.236668 -0.725858 -0.274875 10 1 0 1.806465 -1.201549 -1.074892 11 6 0 -1.605487 -0.670858 -0.298285 12 1 0 -2.001349 -1.262278 0.516664 13 1 0 -1.308311 -1.257174 -1.158522 14 6 0 -1.608187 0.664347 -0.298582 15 1 0 -1.313378 1.251475 -1.159084 16 1 0 -2.006614 1.254517 0.516033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091318 0.000000 3 C 1.343481 2.122516 0.000000 4 H 2.133847 2.494403 1.079979 0.000000 5 H 2.140685 3.102771 1.084175 1.808119 0.000000 6 C 2.458273 3.393929 2.908764 3.980308 2.693719 7 H 3.450347 4.288138 3.980292 5.045592 3.717108 8 H 2.761964 3.829858 2.693725 3.717129 2.090478 9 C 1.457035 2.168921 2.458272 3.450349 2.761958 10 H 2.168916 2.411221 3.393924 4.288132 3.829853 11 C 3.166294 3.967800 3.089601 3.816048 2.923909 12 H 3.881176 4.806313 3.671036 4.451106 3.190211 13 H 3.345881 3.969950 3.667667 4.430723 3.712038 14 C 2.842454 3.538698 2.379643 2.797525 2.400011 15 H 2.745703 3.115860 2.481193 2.641064 2.922114 16 H 3.375895 4.126768 2.481577 2.667579 2.218283 6 7 8 9 10 6 C 0.000000 7 H 1.079976 0.000000 8 H 1.084170 1.808104 0.000000 9 C 1.343475 2.133845 2.140683 0.000000 10 H 2.122513 2.494411 3.102772 1.091320 0.000000 11 C 2.380133 2.798268 2.400060 2.842783 3.539233 12 H 2.482170 2.668797 2.218110 3.376245 4.127492 13 H 2.481068 2.640984 2.921578 2.745914 3.116395 14 C 3.090260 3.816812 2.924644 3.166454 3.967881 15 H 3.668024 4.431026 3.712643 3.345804 3.969614 16 H 3.672117 4.452371 3.191547 3.881533 4.806545 11 12 13 14 15 11 C 0.000000 12 H 1.081954 0.000000 13 H 1.082630 1.812891 0.000000 14 C 1.335208 2.128635 2.126421 0.000000 15 H 2.126421 3.098449 2.508654 1.082633 0.000000 16 H 2.128635 2.516800 3.098444 1.081962 1.812899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2239709 3.5135191 2.2843021 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2859866704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942552080083E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284940 0.001148614 0.000185270 2 1 0.000020866 -0.000172427 -0.000223911 3 6 0.014515137 0.005860912 0.006195978 4 1 0.001889162 0.000578413 0.000882403 5 1 0.000197148 0.000413476 -0.000132339 6 6 0.014521517 -0.005793578 0.006183426 7 1 0.001891076 -0.000570013 0.000881913 8 1 0.000197965 -0.000412273 -0.000132950 9 6 0.001286338 -0.001143308 0.000184093 10 1 0.000020136 0.000172237 -0.000223480 11 6 -0.016651241 0.000629267 -0.006441961 12 1 -0.000656321 -0.000058862 -0.000302990 13 1 -0.000597816 -0.000049486 -0.000150934 14 6 -0.016663062 -0.000705297 -0.006449614 15 1 -0.000599580 0.000046462 -0.000151737 16 1 -0.000656266 0.000055864 -0.000303168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016663062 RMS 0.005047298 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 = 0.000001070 at pt 34 Maximum DWI gradient std dev = 0.003249075 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 1.82912 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234838 0.732337 -0.274441 2 1 0 1.801578 1.207513 -1.077300 3 6 0 0.482203 1.461405 0.564209 4 1 0 0.364340 2.530911 0.472978 5 1 0 -0.000040 1.050355 1.443562 6 6 0 0.488830 -1.459715 0.563820 7 1 0 0.375749 -2.529707 0.472264 8 1 0 0.004721 -1.051099 1.443277 9 6 0 1.238126 -0.727017 -0.274649 10 1 0 1.806980 -1.199398 -1.077664 11 6 0 -1.623576 -0.670135 -0.305247 12 1 0 -2.010620 -1.263107 0.512579 13 1 0 -1.316620 -1.257916 -1.160863 14 6 0 -1.626288 0.663542 -0.305552 15 1 0 -1.321709 1.252174 -1.161434 16 1 0 -2.015884 1.255305 0.511946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091590 0.000000 3 C 1.342138 2.121265 0.000000 4 H 2.133371 2.494072 1.079842 0.000000 5 H 2.139531 3.102462 1.083873 1.807444 0.000000 6 C 2.462580 3.395687 2.921127 3.993601 2.704328 7 H 3.454929 4.289633 3.993590 5.060631 3.728469 8 H 2.764849 3.831884 2.704335 3.728486 2.101460 9 C 1.459358 2.168901 2.462579 3.454930 2.764843 10 H 2.168897 2.406918 3.395682 4.289628 3.831879 11 C 3.184087 3.981622 3.119892 3.847615 2.941818 12 H 3.890269 4.812954 3.693209 4.476223 3.203322 13 H 3.355114 3.975988 3.688677 4.455364 3.720823 14 C 2.862122 3.555526 2.416362 2.838270 2.419444 15 H 2.755526 3.124739 2.505139 2.673804 2.928062 16 H 3.385128 4.135336 2.507119 2.700770 2.230144 6 7 8 9 10 6 C 0.000000 7 H 1.079839 0.000000 8 H 1.083870 1.807431 0.000000 9 C 1.342133 2.133370 2.139530 0.000000 10 H 2.121262 2.494077 3.102463 1.091592 0.000000 11 C 2.416810 2.838984 2.419467 2.862431 3.556046 12 H 2.507693 2.701972 2.229965 3.385479 4.136060 13 H 2.504975 2.673699 2.927500 2.755713 3.125255 14 C 3.120536 3.848374 2.942547 3.184254 3.981712 15 H 3.689023 4.455666 3.721425 3.355047 3.975666 16 H 3.694267 4.477476 3.204640 3.890618 4.813181 11 12 13 14 15 11 C 0.000000 12 H 1.081784 0.000000 13 H 1.082491 1.811648 0.000000 14 C 1.333680 2.128150 2.125900 0.000000 15 H 2.125901 3.098961 2.510095 1.082493 0.000000 16 H 2.128151 2.518417 3.098957 1.081791 1.811653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1975356 3.4578336 2.2572211 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9526671061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915909307436E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321955 0.000843479 0.000194656 2 1 0.000049891 -0.000153547 -0.000176891 3 6 0.013197945 0.005148976 0.005587075 4 1 0.001844920 0.000514905 0.000826747 5 1 0.000275494 0.000431363 -0.000049855 6 6 0.013204526 -0.005088302 0.005576643 7 1 0.001846470 -0.000506693 0.000826199 8 1 0.000276473 -0.000429874 -0.000050452 9 6 0.001322399 -0.000837927 0.000193554 10 1 0.000049225 0.000153541 -0.000176554 11 6 -0.015297482 0.000420808 -0.005866149 12 1 -0.000732408 -0.000048219 -0.000320599 13 1 -0.000659388 -0.000038848 -0.000185283 14 6 -0.015306770 -0.000490221 -0.005872263 15 1 -0.000660864 0.000035603 -0.000186019 16 1 -0.000732387 0.000044956 -0.000320808 ------------------------------------------------------------------- Cartesian Forces: Max 0.015306770 RMS 0.004603985 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 = 0.000000527 at pt 34 Maximum DWI gradient std dev = 0.002725779 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 2.09051 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236476 0.733262 -0.274184 2 1 0 1.802485 1.205421 -1.079710 3 6 0 0.497740 1.467327 0.570728 4 1 0 0.390702 2.538294 0.484543 5 1 0 0.004103 1.056497 1.443465 6 6 0 0.504375 -1.465565 0.570326 7 1 0 0.402133 -2.536973 0.483822 8 1 0 0.008878 -1.057219 1.443172 9 6 0 1.239765 -0.727935 -0.274393 10 1 0 1.807878 -1.197305 -1.080069 11 6 0 -1.641657 -0.669592 -0.312139 12 1 0 -2.021539 -1.263823 0.507922 13 1 0 -1.326332 -1.258541 -1.163745 14 6 0 -1.644378 0.662916 -0.312451 15 1 0 -1.331441 1.252752 -1.164326 16 1 0 -2.026803 1.255972 0.507287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 C 1.341066 2.120118 0.000000 4 H 2.132871 2.493305 1.079748 0.000000 5 H 2.138584 3.102059 1.083572 1.806852 0.000000 6 C 2.466579 3.397334 2.932899 4.006391 2.715408 7 H 3.459066 4.290819 4.006383 5.075279 3.740637 8 H 2.768056 3.834254 2.715414 3.740651 2.113721 9 C 1.461201 2.168653 2.466577 3.459067 2.768049 10 H 2.168650 2.402732 3.397331 4.290816 3.834247 11 C 3.202045 3.995867 3.150062 3.880169 2.961427 12 H 3.900603 4.820882 3.716166 4.502837 3.219060 13 H 3.365499 3.983424 3.710254 4.481184 3.731890 14 C 2.881967 3.572655 2.452702 2.879894 2.440417 15 H 2.767024 3.135426 2.530288 2.708721 2.936455 16 H 3.396015 4.145427 2.534169 2.736640 2.245173 6 7 8 9 10 6 C 0.000000 7 H 1.079746 0.000000 8 H 1.083569 1.806840 0.000000 9 C 1.341062 2.132870 2.138584 0.000000 10 H 2.120116 2.493308 3.102059 1.091868 0.000000 11 C 2.453115 2.880581 2.440417 2.882259 3.573162 12 H 2.534726 2.737824 2.244988 3.396365 4.146153 13 H 2.530089 2.708590 2.935870 2.767190 3.135925 14 C 3.150693 3.880921 2.962150 3.202217 3.995965 15 H 3.710591 4.481482 3.732487 3.365442 3.983115 16 H 3.717203 4.504077 3.220362 3.900946 4.821105 11 12 13 14 15 11 C 0.000000 12 H 1.081629 0.000000 13 H 1.082369 1.810473 0.000000 14 C 1.332511 2.127812 2.125524 0.000000 15 H 2.125525 3.099322 2.511297 1.082371 0.000000 16 H 2.127814 2.519800 3.099319 1.081635 1.810477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723043 3.4023325 2.2302779 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6159108209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891531866098E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340141 0.000615675 0.000217176 2 1 0.000067441 -0.000135762 -0.000139929 3 6 0.011893769 0.004452044 0.004976904 4 1 0.001748167 0.000443387 0.000753848 5 1 0.000323529 0.000426789 0.000010085 6 6 0.011900186 -0.004397821 0.004968336 7 1 0.001749375 -0.000435603 0.000753295 8 1 0.000324591 -0.000425140 0.000009527 9 6 0.001339989 -0.000609983 0.000216139 10 1 0.000066831 0.000135885 -0.000139677 11 6 -0.013925210 0.000280950 -0.005285639 12 1 -0.000766797 -0.000038688 -0.000321897 13 1 -0.000680894 -0.000029927 -0.000202472 14 6 -0.013932249 -0.000343772 -0.005290462 15 1 -0.000682097 0.000026640 -0.000203130 16 1 -0.000766772 0.000035324 -0.000322102 ------------------------------------------------------------------- Cartesian Forces: Max 0.013932249 RMS 0.004160746 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 = 0.000000193 at pt 34 Maximum DWI gradient std dev = 0.002442700 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.35190 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238312 0.733999 -0.273876 2 1 0 1.803696 1.203385 -1.081835 3 6 0 0.513126 1.472935 0.577118 4 1 0 0.417911 2.545360 0.496053 5 1 0 0.009319 1.063090 1.444120 6 6 0 0.519769 -1.471104 0.576706 7 1 0 0.429361 -2.543918 0.495322 8 1 0 0.014110 -1.063786 1.443819 9 6 0 1.241600 -0.728664 -0.274087 10 1 0 1.809079 -1.195266 -1.082190 11 6 0 -1.659756 -0.669176 -0.318963 12 1 0 -2.033883 -1.264435 0.502815 13 1 0 -1.337181 -1.259067 -1.167061 14 6 0 -1.662485 0.662420 -0.319281 15 1 0 -1.342308 1.253226 -1.167651 16 1 0 -2.039146 1.256531 0.502177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092144 0.000000 3 C 1.340192 2.119046 0.000000 4 H 2.132341 2.492193 1.079690 0.000000 5 H 2.137812 3.101600 1.083276 1.806351 0.000000 6 C 2.470278 3.398840 2.944047 4.018564 2.726739 7 H 3.462775 4.291678 4.018559 5.089291 3.753286 8 H 2.771494 3.836874 2.726745 3.753298 2.126881 9 C 1.462667 2.168230 2.470276 3.462775 2.771486 10 H 2.168227 2.398657 3.398838 4.291676 3.836868 11 C 3.220208 4.010482 3.180098 3.913335 2.982452 12 H 3.912065 4.829934 3.739782 4.530549 3.236989 13 H 3.376871 3.991997 3.732242 4.507766 3.744828 14 C 2.902036 3.590062 2.488724 2.922033 2.462732 15 H 2.779934 3.147569 2.556389 2.745157 2.946930 16 H 3.408377 4.156844 2.562526 2.774571 2.262937 6 7 8 9 10 6 C 0.000000 7 H 1.079689 0.000000 8 H 1.083274 1.806342 0.000000 9 C 1.340189 2.132339 2.137811 0.000000 10 H 2.119044 2.492195 3.101600 1.092145 0.000000 11 C 2.489105 2.922692 2.462711 2.902313 3.590558 12 H 2.563066 2.775735 2.262747 3.408726 4.157570 13 H 2.556158 2.745001 2.946322 2.780079 3.148051 14 C 3.180715 3.914077 2.983165 3.220383 4.010585 15 H 3.732571 4.508059 3.745422 3.376822 3.991698 16 H 3.740801 4.531775 3.238274 3.912401 4.830151 11 12 13 14 15 11 C 0.000000 12 H 1.081491 0.000000 13 H 1.082264 1.809394 0.000000 14 C 1.331599 2.127568 2.125245 0.000000 15 H 2.125247 3.099572 2.512298 1.082265 0.000000 16 H 2.127570 2.520971 3.099571 1.081496 1.809397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1483936 3.3471201 2.2035207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2778398552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869440799517E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 0.001350802 0.000448041 0.000243471 2 1 0.000076337 -0.000119043 -0.000111650 3 6 0.010638549 0.003795737 0.004391330 4 1 0.001614775 0.000370578 0.000672040 5 1 0.000350288 0.000405400 0.000052568 6 6 0.010644519 -0.003747615 0.004384375 7 1 0.001615673 -0.000363387 0.000671520 8 1 0.000351378 -0.000403683 0.000052048 9 6 0.001350310 -0.000442242 0.000242483 10 1 0.000075781 0.000119250 -0.000111475 11 6 -0.012586678 0.000186336 -0.004722246 12 1 -0.000770720 -0.000030341 -0.000312006 13 1 -0.000673786 -0.000022647 -0.000206839 14 6 -0.012591820 -0.000242820 -0.004726014 15 1 -0.000674740 0.000019440 -0.000207415 16 1 -0.000770668 0.000026996 -0.000312191 ------------------------------------------------------------------- Cartesian Forces: Max 0.012591820 RMS 0.003732533 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 = 0.000000043 at pt 14 Maximum DWI gradient std dev = 0.002328381 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.61330 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240378 0.734587 -0.273503 2 1 0 1.805144 1.201406 -1.083749 3 6 0 0.528380 1.478217 0.583380 4 1 0 0.445558 2.552011 0.507360 5 1 0 0.015509 1.069956 1.445443 6 6 0 0.535032 -1.476317 0.582958 7 1 0 0.457025 -2.550448 0.506621 8 1 0 0.020319 -1.070622 1.445133 9 6 0 1.243665 -0.729243 -0.273715 10 1 0 1.810518 -1.193282 -1.084102 11 6 0 -1.677909 -0.668856 -0.325722 12 1 0 -2.047484 -1.264953 0.497347 13 1 0 -1.348960 -1.259512 -1.170719 14 6 0 -1.680645 0.662018 -0.326044 15 1 0 -1.354103 1.253614 -1.171318 16 1 0 -2.052745 1.256989 0.496705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092419 0.000000 3 C 1.339468 2.118034 0.000000 4 H 2.131787 2.490831 1.079663 0.000000 5 H 2.137183 3.101110 1.082990 1.805943 0.000000 6 C 2.473688 3.400190 2.954541 4.030031 2.738117 7 H 3.466077 4.292215 4.030028 5.102472 3.766118 8 H 2.775073 3.839655 2.738124 3.766127 2.140583 9 C 1.463834 2.167676 2.473686 3.466076 2.775065 10 H 2.167674 2.394694 3.400188 4.292213 3.839648 11 C 3.238638 4.025437 3.210000 3.946787 3.004688 12 H 3.924589 4.839993 3.763968 4.559010 3.256780 13 H 3.389115 4.001506 3.754521 4.534750 3.759321 14 C 2.922396 3.607739 2.524485 2.964351 2.486265 15 H 2.794064 3.160892 2.583245 2.782549 2.959223 16 H 3.422102 4.169441 2.592039 2.814021 2.283147 6 7 8 9 10 6 C 0.000000 7 H 1.079662 0.000000 8 H 1.082988 1.805935 0.000000 9 C 1.339465 2.131786 2.137183 0.000000 10 H 2.118032 2.490831 3.101110 1.092420 0.000000 11 C 2.524837 2.964984 2.486226 2.922661 3.608225 12 H 2.592565 2.815164 2.282952 3.422452 4.170167 13 H 2.582986 2.782367 2.958595 2.794191 3.161359 14 C 3.210605 3.947518 3.005393 3.238816 4.025544 15 H 3.754842 4.535036 3.759910 3.389072 4.001216 16 H 3.764969 4.560222 3.258049 3.924919 4.840205 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 H 1.082174 1.808427 0.000000 14 C 1.330876 2.127383 2.125033 0.000000 15 H 2.125035 3.099741 2.513131 1.082175 0.000000 16 H 2.127385 2.521947 3.099741 1.081373 1.808428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258756 3.2922355 2.1769687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9398324290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849587469612E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359246 0.000325912 0.000267982 2 1 0.000079128 -0.000103264 -0.000090394 3 6 0.009450798 0.003190960 0.003843209 4 1 0.001458377 0.000301140 0.000587401 5 1 0.000362605 0.000372141 0.000082133 6 6 0.009456170 -0.003148470 0.003837557 7 1 0.001459012 -0.000294663 0.000586924 8 1 0.000363653 -0.000370403 0.000081689 9 6 0.001358559 -0.000320061 0.000267068 10 1 0.000078621 0.000103517 -0.000090278 11 6 -0.011310409 0.000121797 -0.004187803 12 1 -0.000753210 -0.000023227 -0.000294965 13 1 -0.000647337 -0.000016859 -0.000202087 14 6 -0.011314014 -0.000172310 -0.004190735 15 1 -0.000648071 0.000013808 -0.000202576 16 1 -0.000753126 0.000019982 -0.000295125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011314014 RMS 0.003327309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002323045 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.87471 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242713 0.735057 -0.273054 2 1 0 1.806778 1.199493 -1.085519 3 6 0 0.543517 1.483155 0.589513 4 1 0 0.473263 2.558173 0.518345 5 1 0 0.022632 1.076924 1.447377 6 6 0 0.550177 -1.481187 0.589082 7 1 0 0.484744 -2.556487 0.517596 8 1 0 0.027462 -1.077556 1.447059 9 6 0 1.245999 -0.729704 -0.273267 10 1 0 1.812142 -1.191364 -1.085870 11 6 0 -1.696152 -0.668606 -0.332419 12 1 0 -2.062223 -1.265382 0.491584 13 1 0 -1.361515 -1.259888 -1.174642 14 6 0 -1.698892 0.661687 -0.332746 15 1 0 -1.366672 1.253931 -1.175249 16 1 0 -2.067482 1.257356 0.490939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092689 0.000000 3 C 1.338860 2.117079 0.000000 4 H 2.131224 2.489308 1.079659 0.000000 5 H 2.136669 3.100607 1.082717 1.805621 0.000000 6 C 2.476817 3.401379 2.964350 4.040712 2.749346 7 H 3.468993 4.292451 4.040710 5.114673 3.778851 8 H 2.778703 3.842508 2.749353 3.778859 2.154485 9 C 1.464765 2.167031 2.476815 3.468992 2.778695 10 H 2.167029 2.390862 3.401377 4.292450 3.842501 11 C 3.257411 4.040727 3.239777 3.980234 3.027997 12 H 3.938151 4.850982 3.788658 4.587917 3.278194 13 H 3.402157 4.011805 3.776993 4.561820 3.775120 14 C 2.943126 3.625690 2.560033 3.006538 2.510957 15 H 2.809284 3.175184 2.610698 2.820402 2.973157 16 H 3.437132 4.183116 2.622597 2.854516 2.305625 6 7 8 9 10 6 C 0.000000 7 H 1.079658 0.000000 8 H 1.082716 1.805615 0.000000 9 C 1.338858 2.131223 2.136669 0.000000 10 H 2.117077 2.489308 3.100607 1.092690 0.000000 11 C 2.560361 3.007146 2.510902 2.943380 3.626168 12 H 2.623111 2.855638 2.305427 3.437482 4.183843 13 H 2.610414 2.820197 2.972510 2.809395 3.175638 14 C 3.240369 3.980954 3.028691 3.257590 4.040836 15 H 3.777306 4.562099 3.775704 3.402120 4.011522 16 H 3.789642 4.589114 3.279447 3.938474 4.851189 11 12 13 14 15 11 C 0.000000 12 H 1.081263 0.000000 13 H 1.082098 1.807575 0.000000 14 C 1.330296 2.127234 2.124868 0.000000 15 H 2.124869 3.099849 2.513824 1.082098 0.000000 16 H 2.127236 2.522744 3.099849 1.081266 1.807576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1048057 3.2376807 2.1506258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6027955568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831878188149E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367010 0.000237540 0.000287429 2 1 0.000077830 -0.000088329 -0.000074480 3 6 0.008339798 0.002641124 0.003338305 4 1 0.001290273 0.000238079 0.000504246 5 1 0.000364989 0.000331106 0.000102241 6 6 0.008344429 -0.002603834 0.003333748 7 1 0.001290686 -0.000232363 0.000503825 8 1 0.000365959 -0.000329388 0.000101862 9 6 0.001366243 -0.000231631 0.000286575 10 1 0.000077374 0.000088605 -0.000074414 11 6 -0.010111290 0.000077542 -0.003688419 12 1 -0.000721059 -0.000017343 -0.000273716 13 1 -0.000608532 -0.000012358 -0.000191125 14 6 -0.010113686 -0.000122513 -0.003690692 15 1 -0.000609076 0.000009511 -0.000191536 16 1 -0.000720948 0.000014254 -0.000273850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010113686 RMS 0.002949139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002375240 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 3.13611 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245368 0.735434 -0.272521 2 1 0 1.808561 1.197661 -1.087198 3 6 0 0.558538 1.487728 0.595517 4 1 0 0.500665 2.563788 0.528907 5 1 0 0.030680 1.083827 1.449890 6 6 0 0.565207 -1.485692 0.595079 7 1 0 0.512157 -2.561980 0.528149 8 1 0 0.035531 -1.084421 1.449565 9 6 0 1.248652 -0.730069 -0.272736 10 1 0 1.813915 -1.189525 -1.087548 11 6 0 -1.714522 -0.668412 -0.339055 12 1 0 -2.078016 -1.265732 0.485575 13 1 0 -1.374727 -1.260208 -1.178763 14 6 0 -1.717266 0.661411 -0.339386 15 1 0 -1.379894 1.254189 -1.179379 16 1 0 -2.083272 1.257638 0.484928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092949 0.000000 3 C 1.338347 2.116182 0.000000 4 H 2.130668 2.487708 1.079672 0.000000 5 H 2.136246 3.100103 1.082462 1.805376 0.000000 6 C 2.479668 3.402406 2.973427 4.050535 2.760226 7 H 3.471544 4.292425 4.050534 5.125781 3.791218 8 H 2.782294 3.845348 2.760232 3.791225 2.168253 9 C 1.465507 2.166331 2.479666 3.471543 2.782286 10 H 2.166329 2.387191 3.402405 4.292424 3.845341 11 C 3.276608 4.056361 3.269429 4.013418 3.052277 12 H 3.952753 4.862859 3.813796 4.617000 3.301050 13 H 3.415957 4.022788 3.799570 4.588700 3.792029 14 C 2.964313 3.643932 2.595404 3.048308 2.536781 15 H 2.825508 3.190288 2.638620 2.858284 2.988611 16 H 3.453443 4.197802 2.654116 2.895633 2.330269 6 7 8 9 10 6 C 0.000000 7 H 1.079671 0.000000 8 H 1.082460 1.805370 0.000000 9 C 1.338345 2.130667 2.136246 0.000000 10 H 2.116181 2.487707 3.100102 1.092950 0.000000 11 C 2.595711 3.048892 2.536712 2.964558 3.644403 12 H 2.654618 2.896734 2.330071 3.453794 4.198530 13 H 2.638314 2.858057 2.987948 2.825606 3.190729 14 C 3.270008 4.014124 3.052961 3.276786 4.056470 15 H 3.799877 4.588971 3.792607 3.415924 4.022510 16 H 3.814765 4.618182 3.302286 3.953069 4.863060 11 12 13 14 15 11 C 0.000000 12 H 1.081172 0.000000 13 H 1.082032 1.806839 0.000000 14 C 1.329826 2.127106 2.124737 0.000000 15 H 2.124738 3.099911 2.514402 1.082032 0.000000 16 H 2.127108 2.523376 3.099912 1.081175 1.806839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0852383 3.1834399 2.1244907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2673706353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000335 0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816189969886E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373223 0.000173728 0.000299831 2 1 0.000074103 -0.000074200 -0.000062428 3 6 0.007309871 0.002146461 0.002878792 4 1 0.001119630 0.000183097 0.000425653 5 1 0.000360155 0.000285653 0.000115195 6 6 0.007313685 -0.002113927 0.002875131 7 1 0.001119865 -0.000178151 0.000425290 8 1 0.000361016 -0.000283982 0.000114877 9 6 0.001372438 -0.000167773 0.000299036 10 1 0.000073697 0.000074480 -0.000062401 11 6 -0.008996284 0.000047196 -0.003226892 12 1 -0.000679244 -0.000012626 -0.000250307 13 1 -0.000562451 -0.000008920 -0.000176183 14 6 -0.008997757 -0.000087067 -0.003228653 15 1 -0.000562835 0.000006303 -0.000176522 16 1 -0.000679113 0.000009728 -0.000250418 ------------------------------------------------------------------- Cartesian Forces: Max 0.008997757 RMS 0.002599911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.002443688 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 3.39751 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248398 0.735737 -0.271901 2 1 0 1.810475 1.195931 -1.088828 3 6 0 0.573439 1.491905 0.601393 4 1 0 0.527433 2.568812 0.538965 5 1 0 0.039662 1.090496 1.452960 6 6 0 0.580115 -1.489803 0.600947 7 1 0 0.538934 -2.566887 0.538198 8 1 0 0.044534 -1.091049 1.452627 9 6 0 1.251680 -0.730358 -0.272118 10 1 0 1.815819 -1.187787 -1.089178 11 6 0 -1.733052 -0.668260 -0.345629 12 1 0 -2.094799 -1.266010 0.479358 13 1 0 -1.388501 -1.260483 -1.183024 14 6 0 -1.735797 0.661178 -0.345963 15 1 0 -1.393676 1.254399 -1.183647 16 1 0 -2.100051 1.257844 0.478708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093197 0.000000 3 C 1.337910 2.115350 0.000000 4 H 2.130132 2.486104 1.079696 0.000000 5 H 2.135893 3.099610 1.082226 1.805194 0.000000 6 C 2.482236 3.403277 2.981715 4.059431 2.770552 7 H 3.473748 4.292182 4.059430 5.135712 3.802961 8 H 2.785755 3.848093 2.770558 3.802967 2.181550 9 C 1.466099 2.165608 2.482234 3.473747 2.785747 10 H 2.165607 2.383724 3.403276 4.292182 3.848086 11 C 3.296314 4.072362 3.298949 4.046101 3.077444 12 H 3.968418 4.875605 3.839333 4.646021 3.325199 13 H 3.430491 4.034388 3.822170 4.615143 3.809877 14 C 2.986045 3.662493 2.630620 3.089398 2.563727 15 H 2.842683 3.206087 2.666893 2.895814 3.005499 16 H 3.471040 4.213456 2.686519 2.936995 2.357020 6 7 8 9 10 6 C 0.000000 7 H 1.079696 0.000000 8 H 1.082225 1.805189 0.000000 9 C 1.337908 2.130131 2.135894 0.000000 10 H 2.115348 2.486102 3.099609 1.093198 0.000000 11 C 2.630908 3.089960 2.563647 2.986283 3.662957 12 H 2.687012 2.938076 2.356822 3.471392 4.214185 13 H 2.666569 2.895566 3.004821 2.842769 3.206517 14 C 3.299516 4.046794 3.078117 3.296490 4.072471 15 H 3.822470 4.615405 3.810448 3.430460 4.034112 16 H 3.840286 4.647187 3.326418 3.968726 4.875799 11 12 13 14 15 11 C 0.000000 12 H 1.081096 0.000000 13 H 1.081977 1.806212 0.000000 14 C 1.329441 2.126990 2.124633 0.000000 15 H 2.124634 3.099939 2.514887 1.081977 0.000000 16 H 2.126993 2.523860 3.099940 1.081098 1.806212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0672342 3.1294954 2.0985637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9340778067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802381052747E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375523 0.000127586 0.000304148 2 1 0.000069293 -0.000060922 -0.000052972 3 6 0.006362835 0.001706251 0.002464828 4 1 0.000953759 0.000136852 0.000353803 5 1 0.000349599 0.000238565 0.000122395 6 6 0.006365810 -0.001678040 0.002461899 7 1 0.000953858 -0.000132652 0.000353496 8 1 0.000350329 -0.000236960 0.000122135 9 6 0.001374753 -0.000121606 0.000303411 10 1 0.000068936 0.000061197 -0.000052974 11 6 -0.007967736 0.000026516 -0.002804125 12 1 -0.000631422 -0.000008954 -0.000226149 13 1 -0.000512738 -0.000006324 -0.000158942 14 6 -0.007968525 -0.000061728 -0.002805493 15 1 -0.000512993 0.000003947 -0.000159219 16 1 -0.000631279 0.000006270 -0.000226242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007968525 RMS 0.002280277 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 = 0.002498814 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 3.65891 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251860 0.735979 -0.271194 2 1 0 1.812517 1.194330 -1.090438 3 6 0 0.588205 1.495653 0.607136 4 1 0 0.553268 2.573218 0.548465 5 1 0 0.049582 1.096763 1.456561 6 6 0 0.594887 -1.493486 0.606683 7 1 0 0.564775 -2.571179 0.547690 8 1 0 0.054473 -1.097271 1.456222 9 6 0 1.255140 -0.730586 -0.271412 10 1 0 1.817851 -1.186178 -1.090787 11 6 0 -1.751770 -0.668143 -0.352135 12 1 0 -2.112521 -1.266225 0.472964 13 1 0 -1.402760 -1.260720 -1.187370 14 6 0 -1.754517 0.660978 -0.352472 15 1 0 -1.407943 1.254570 -1.188000 16 1 0 -2.117768 1.257984 0.472312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093427 0.000000 3 C 1.337537 2.114591 0.000000 4 H 2.129629 2.484561 1.079727 0.000000 5 H 2.135597 3.099139 1.082012 1.805065 0.000000 6 C 2.484511 3.403997 2.989146 4.067334 2.780115 7 H 3.475622 4.291781 4.067334 5.144410 3.813826 8 H 2.788997 3.850666 2.780121 3.813832 2.194040 9 C 1.466569 2.164896 2.484510 3.475622 2.788990 10 H 2.164895 2.380514 3.403997 4.291781 3.850660 11 C 3.316610 4.088770 3.328317 4.078076 3.103409 12 H 3.985179 4.889221 3.865215 4.674768 3.350502 13 H 3.445750 4.046564 3.844709 4.640933 3.828498 14 C 3.008410 3.681411 2.665684 3.129572 2.591773 15 H 2.860772 3.222500 2.695410 2.932659 3.023737 16 H 3.489940 4.230057 2.719733 2.978267 2.385822 6 7 8 9 10 6 C 0.000000 7 H 1.079727 0.000000 8 H 1.082011 1.805060 0.000000 9 C 1.337536 2.129628 2.135598 0.000000 10 H 2.114589 2.484559 3.099139 1.093428 0.000000 11 C 2.665956 3.130113 2.591683 3.008641 3.681869 12 H 2.720218 2.979329 2.385624 3.490293 4.230786 13 H 2.695070 2.932393 3.023048 2.860848 3.222922 14 C 3.328872 4.078755 3.104071 3.316783 4.088876 15 H 3.845000 4.641184 3.829063 3.445720 4.046288 16 H 3.866153 4.675917 3.351706 3.985479 4.889407 11 12 13 14 15 11 C 0.000000 12 H 1.081033 0.000000 13 H 1.081930 1.805685 0.000000 14 C 1.329124 2.126881 2.124549 0.000000 15 H 2.124550 3.099942 2.515296 1.081929 0.000000 16 H 2.126883 2.524214 3.099943 1.081035 1.805685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0508623 3.0758391 2.0728499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6034136182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000236 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790298353464E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.06D-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 0.001370838 0.000094050 0.000300128 2 1 0.000064463 -0.000048620 -0.000045083 3 6 0.005499217 0.001319814 0.002095421 4 1 0.000798319 0.000099223 0.000290150 5 1 0.000334132 0.000192194 0.000124647 6 6 0.005501367 -0.001295508 0.002093086 7 1 0.000798318 -0.000095719 0.000289893 8 1 0.000334721 -0.000190672 0.000124438 9 6 0.001370101 -0.000088075 0.000299451 10 1 0.000064154 0.000048885 -0.000045105 11 6 -0.007025323 0.000012616 -0.002419947 12 1 -0.000580339 -0.000006174 -0.000202219 13 1 -0.000462000 -0.000004374 -0.000140664 14 6 -0.007025624 -0.000043592 -0.002421015 15 1 -0.000462153 0.000002238 -0.000140886 16 1 -0.000580192 0.000003713 -0.000202297 ------------------------------------------------------------------- Cartesian Forces: Max 0.007025624 RMS 0.001990154 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 = 0.000000305 at pt 67 Maximum DWI gradient std dev = 0.002522792 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 3.92031 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255810 0.736174 -0.270403 2 1 0 1.814712 1.192888 -1.092036 3 6 0 0.602811 1.498935 0.612740 4 1 0 0.577917 2.576988 0.557380 5 1 0 0.060419 1.102465 1.460656 6 6 0 0.609499 -1.496704 0.612281 7 1 0 0.589427 -2.574840 0.556596 8 1 0 0.065327 -1.102923 1.460311 9 6 0 1.259087 -0.730764 -0.270623 10 1 0 1.820037 -1.184727 -1.092387 11 6 0 -1.770697 -0.668053 -0.358565 12 1 0 -2.131138 -1.266385 0.466423 13 1 0 -1.417438 -1.260929 -1.191747 14 6 0 -1.773444 0.660805 -0.358905 15 1 0 -1.422625 1.254711 -1.192384 16 1 0 -2.136379 1.258065 0.465769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093636 0.000000 3 C 1.337218 2.113913 0.000000 4 H 2.129168 2.483137 1.079760 0.000000 5 H 2.135344 3.098703 1.081823 1.804974 0.000000 6 C 2.486482 3.404577 2.995646 4.074184 2.788710 7 H 3.477184 4.291281 4.074184 5.151841 3.823578 8 H 2.791935 3.852995 2.788715 3.823582 2.205394 9 C 1.466942 2.164226 2.486481 3.477183 2.791928 10 H 2.164225 2.377621 3.404576 4.291281 3.852990 11 C 3.337569 4.105635 3.357501 4.109165 3.130062 12 H 4.003070 4.903729 3.891386 4.703059 3.376814 13 H 3.461726 4.059305 3.867096 4.665886 3.847718 14 C 3.031483 3.700737 2.700582 3.168632 2.620862 15 H 2.879746 3.239482 2.724061 2.968545 3.043225 16 H 3.510165 4.247602 2.753685 3.019164 2.416596 6 7 8 9 10 6 C 0.000000 7 H 1.079760 0.000000 8 H 1.081822 1.804971 0.000000 9 C 1.337217 2.129168 2.135345 0.000000 10 H 2.113912 2.483135 3.098703 1.093637 0.000000 11 C 2.700839 3.169154 2.620764 3.031709 3.701191 12 H 2.754162 3.020208 2.416400 3.510521 4.248333 13 H 2.723707 2.968261 3.042527 2.879815 3.239896 14 C 3.358044 4.109829 3.130712 3.337739 4.105738 15 H 3.867379 4.666127 3.848276 3.461695 4.059028 16 H 3.892308 4.704193 3.378001 4.003362 4.903907 11 12 13 14 15 11 C 0.000000 12 H 1.080983 0.000000 13 H 1.081890 1.805250 0.000000 14 C 1.328861 2.126775 2.124483 0.000000 15 H 2.124483 3.099928 2.515645 1.081889 0.000000 16 H 2.126777 2.524456 3.099930 1.080985 1.805249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0361945 3.0224822 2.0473611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2759053209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000178 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779783214333E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356072 0.000069472 0.000288322 2 1 0.000060389 -0.000037474 -0.000037991 3 6 0.004718766 0.000986746 0.001768787 4 1 0.000657415 0.000069528 0.000235450 5 1 0.000314306 0.000148544 0.000122470 6 6 0.004720150 -0.000965940 0.001766936 7 1 0.000657345 -0.000066649 0.000235239 8 1 0.000314756 -0.000147125 0.000122303 9 6 0.001355370 -0.000063547 0.000287706 10 1 0.000060127 0.000037728 -0.000038028 11 6 -0.006167217 0.000003473 -0.002073579 12 1 -0.000528116 -0.000004118 -0.000179201 13 1 -0.000412069 -0.000002907 -0.000122277 14 6 -0.006167179 -0.000030620 -0.002074417 15 1 -0.000412145 0.000001003 -0.000122454 16 1 -0.000527971 0.000001885 -0.000179268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167217 RMS 0.001728967 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 = 0.002509625 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 4.18170 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260298 0.736331 -0.269537 2 1 0 1.817111 1.191634 -1.093612 3 6 0 0.617228 1.501718 0.618195 4 1 0 0.601186 2.580116 0.565715 5 1 0 0.072114 1.107451 1.465183 6 6 0 0.623919 -1.499423 0.617731 7 1 0 0.612697 -2.577866 0.564923 8 1 0 0.077037 -1.107856 1.464831 9 6 0 1.263574 -0.730901 -0.269758 10 1 0 1.822426 -1.183463 -1.093964 11 6 0 -1.789844 -0.667986 -0.364903 12 1 0 -2.150607 -1.266500 0.459761 13 1 0 -1.432470 -1.261113 -1.196105 14 6 0 -1.792590 0.660654 -0.365246 15 1 0 -1.437659 1.254825 -1.196747 16 1 0 -2.155842 1.258098 0.459104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093820 0.000000 3 C 1.336946 2.113328 0.000000 4 H 2.128760 2.481879 1.079794 0.000000 5 H 2.135126 3.098312 1.081658 1.804911 0.000000 6 C 2.488135 3.405025 3.001148 4.079934 2.796149 7 H 3.478450 4.290744 4.079934 5.157995 3.832004 8 H 2.794489 3.855016 2.796154 3.832008 2.215312 9 C 1.467236 2.163627 2.488134 3.478449 2.794483 10 H 2.163626 2.375103 3.405024 4.290745 3.855011 11 C 3.359252 4.123025 3.386458 4.139233 3.157258 12 H 4.022124 4.919165 3.917786 4.730756 3.403968 13 H 3.478407 4.072622 3.889239 4.689863 3.867340 14 C 3.055326 3.720538 2.735282 3.206429 2.650889 15 H 2.899574 3.257017 2.752731 3.003258 3.063821 16 H 3.531738 4.266111 2.788293 3.059461 2.449219 6 7 8 9 10 6 C 0.000000 7 H 1.079794 0.000000 8 H 1.081657 1.804908 0.000000 9 C 1.336945 2.128759 2.135127 0.000000 10 H 2.113327 2.481877 3.098312 1.093821 0.000000 11 C 2.735527 3.206933 2.650784 3.055548 3.720987 12 H 2.788763 3.060488 2.449026 3.532095 4.266844 13 H 2.752367 3.002959 3.063116 2.899637 3.257424 14 C 3.386988 4.139883 3.157897 3.359416 4.123123 15 H 3.889514 4.690092 3.867889 3.478372 4.072342 16 H 3.918692 4.731873 3.405139 4.022407 4.919335 11 12 13 14 15 11 C 0.000000 12 H 1.080944 0.000000 13 H 1.081856 1.804894 0.000000 14 C 1.328643 2.126672 2.124430 0.000000 15 H 2.124430 3.099903 2.515944 1.081856 0.000000 16 H 2.126674 2.524604 3.099905 1.080946 1.804894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0232960 2.9694605 2.0221152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9521221772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000116 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770676243419E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.001328746 0.000051279 0.000270103 2 1 0.000057525 -0.000027676 -0.000031220 3 6 0.004020509 0.000706672 0.001482467 4 1 0.000533647 0.000046737 0.000189782 5 1 0.000290708 0.000109282 0.000116357 6 6 0.004021213 -0.000688978 0.001481001 7 1 0.000533533 -0.000044410 0.000189607 8 1 0.000291024 -0.000107973 0.000116229 9 6 0.001328095 -0.000045461 0.000269551 10 1 0.000057307 0.000027924 -0.000031263 11 6 -0.005390719 -0.000002361 -0.001763839 12 1 -0.000476423 -0.000002624 -0.000157593 13 1 -0.000364200 -0.000001789 -0.000104444 14 6 -0.005390459 -0.000021342 -0.001764504 15 1 -0.000364219 0.000000108 -0.000104585 16 1 -0.000476287 0.000000614 -0.000157649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390719 RMS 0.001495742 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 = 0.000000300 at pt 45 Maximum DWI gradient std dev = 0.002464746 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 4.44309 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265366 0.736457 -0.268603 2 1 0 1.819794 1.190593 -1.095134 3 6 0 0.631420 1.503977 0.623488 4 1 0 0.622957 2.582612 0.573503 5 1 0 0.084557 1.111600 1.470048 6 6 0 0.638112 -1.501620 0.623019 7 1 0 0.634465 -2.580266 0.572704 8 1 0 0.089493 -1.111950 1.469692 9 6 0 1.268639 -0.731005 -0.268827 10 1 0 1.825100 -1.182410 -1.095488 11 6 0 -1.809213 -0.667938 -0.371132 12 1 0 -2.170889 -1.266578 0.453004 13 1 0 -1.447788 -1.261279 -1.200390 14 6 0 -1.811958 0.660520 -0.371476 15 1 0 -1.452977 1.254920 -1.201038 16 1 0 -2.176117 1.258090 0.452344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093976 0.000000 3 C 1.336713 2.112843 0.000000 4 H 2.128408 2.480824 1.079825 0.000000 5 H 2.134936 3.097975 1.081518 1.804866 0.000000 6 C 2.489463 3.405353 3.005604 4.084560 2.802285 7 H 3.479438 4.290229 4.084560 5.162890 3.838945 8 H 2.796598 3.856680 2.802288 3.838948 2.223555 9 C 1.467466 2.163122 2.489462 3.479437 2.796592 10 H 2.163121 2.373009 3.405353 4.290229 3.856676 11 C 3.381697 4.141016 3.415139 4.168196 3.184818 12 H 4.042365 4.935583 3.944361 4.757768 3.431786 13 H 3.495766 4.086544 3.911045 4.712767 3.887142 14 C 3.079979 3.740893 2.769742 3.242874 2.681689 15 H 2.920210 3.275116 2.781301 3.036653 3.085329 16 H 3.554669 4.285622 2.823476 3.099008 2.483512 6 7 8 9 10 6 C 0.000000 7 H 1.079825 0.000000 8 H 1.081518 1.804864 0.000000 9 C 1.336712 2.128407 2.134936 0.000000 10 H 2.112842 2.480822 3.097974 1.093976 0.000000 11 C 2.769975 3.243360 2.681578 3.080197 3.741338 12 H 2.823941 3.100018 2.483323 3.555029 4.286356 13 H 2.780929 3.036341 3.084618 2.920269 3.275518 14 C 3.415657 4.168831 3.185445 3.381856 4.141108 15 H 3.911310 4.712984 3.887683 3.495727 4.086259 16 H 3.945252 4.758869 3.432939 4.042639 4.935744 11 12 13 14 15 11 C 0.000000 12 H 1.080916 0.000000 13 H 1.081828 1.804609 0.000000 14 C 1.328460 2.126572 2.124389 0.000000 15 H 2.124389 3.099872 2.516204 1.081827 0.000000 16 H 2.126573 2.524674 3.099873 1.080917 1.804609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122107 2.9168362 1.9971321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6326440397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000052 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762821603663E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287530 0.000037677 0.000247554 2 1 0.000056005 -0.000019392 -0.000024568 3 6 0.003402567 0.000478742 0.001233403 4 1 0.000428131 0.000029705 0.000152549 5 1 0.000264114 0.000075659 0.000106957 6 6 0.003402704 -0.000463788 0.001232246 7 1 0.000427990 -0.000027842 0.000152407 8 1 0.000264315 -0.000074477 0.000106858 9 6 0.001286929 -0.000032027 0.000247066 10 1 0.000055826 0.000019636 -0.000024614 11 6 -0.004692558 -0.000005939 -0.001489247 12 1 -0.000426584 -0.000001544 -0.000137744 13 1 -0.000319181 -0.000000918 -0.000087594 14 6 -0.004692169 -0.000014682 -0.001489776 15 1 -0.000319162 -0.000000557 -0.000087706 16 1 -0.000426458 -0.000000253 -0.000137792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692558 RMS 0.001289139 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 = 0.002401435 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 4.70448 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271039 0.736559 -0.267613 2 1 0 1.822866 1.189779 -1.096549 3 6 0 0.645352 1.505707 0.628601 4 1 0 0.643190 2.584499 0.580797 5 1 0 0.097593 1.114840 1.475133 6 6 0 0.652044 -1.503289 0.628127 7 1 0 0.654694 -2.582065 0.579991 8 1 0 0.102536 -1.115131 1.474772 9 6 0 1.274308 -0.731082 -0.267838 10 1 0 1.828164 -1.181582 -1.096905 11 6 0 -1.828796 -0.667904 -0.377228 12 1 0 -2.191952 -1.266628 0.446171 13 1 0 -1.463317 -1.261428 -1.204546 14 6 0 -1.831538 0.660400 -0.377575 15 1 0 -1.468506 1.254997 -1.205199 16 1 0 -2.197172 1.258051 0.445509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094100 0.000000 3 C 1.336515 2.112461 0.000000 4 H 2.128116 2.479994 1.079853 0.000000 5 H 2.134768 3.097697 1.081403 1.804830 0.000000 6 C 2.490467 3.405576 3.009004 4.088072 2.807032 7 H 3.480170 4.289781 4.088072 5.166577 3.844313 8 H 2.798225 3.857957 2.807035 3.844316 2.229976 9 C 1.467646 2.162726 2.490466 3.480169 2.798220 10 H 2.162726 2.371367 3.405575 4.289781 3.857954 11 C 3.404924 4.159693 3.443499 4.196028 3.212536 12 H 4.063809 4.953047 3.971072 4.784070 3.460081 13 H 3.513759 4.101107 3.932423 4.734552 3.906887 14 C 3.105459 3.761893 2.803911 3.277944 2.713040 15 H 2.941590 3.293811 2.809640 3.068651 3.107489 16 H 3.578964 4.306194 2.859160 3.137742 2.519242 6 7 8 9 10 6 C 0.000000 7 H 1.079853 0.000000 8 H 1.081403 1.804828 0.000000 9 C 1.336514 2.128115 2.134768 0.000000 10 H 2.112460 2.479992 3.097697 1.094101 0.000000 11 C 2.804135 3.278414 2.712924 3.105674 3.762334 12 H 2.859620 3.138737 2.519056 3.579326 4.306930 13 H 2.809260 3.068326 3.106774 2.941646 3.294208 14 C 3.444004 4.196649 3.213152 3.405077 4.159778 15 H 3.932678 4.734757 3.907419 3.513714 4.100814 16 H 3.971948 4.785155 3.461218 4.064073 4.953199 11 12 13 14 15 11 C 0.000000 12 H 1.080897 0.000000 13 H 1.081805 1.804384 0.000000 14 C 1.328307 2.126474 2.124357 0.000000 15 H 2.124357 3.099837 2.516430 1.081804 0.000000 16 H 2.126475 2.524684 3.099838 1.080898 1.804384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0029449 2.8646949 1.9724285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3179937745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756070752797E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232547 0.000027429 0.000223175 2 1 0.000055667 -0.000012711 -0.000018077 3 6 0.002861857 0.000301038 0.001018050 4 1 0.000340620 0.000017337 0.000122636 5 1 0.000235535 0.000048438 0.000095131 6 6 0.002861562 -0.000288470 0.001017139 7 1 0.000340467 -0.000015860 0.000122519 8 1 0.000235641 -0.000047387 0.000095056 9 6 0.001231995 -0.000022012 0.000222748 10 1 0.000055524 0.000012956 -0.000018121 11 6 -0.004068956 -0.000008033 -0.001247996 12 1 -0.000379607 -0.000000751 -0.000119894 13 1 -0.000277450 -0.000000207 -0.000071959 14 6 -0.004068505 -0.000009844 -0.001248426 15 1 -0.000277405 -0.000001077 -0.000072046 16 1 -0.000379492 -0.000000846 -0.000119935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068956 RMS 0.001107467 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 = 0.002335620 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 4.96586 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277328 0.736643 -0.266570 2 1 0 1.826449 1.189193 -1.097789 3 6 0 0.658991 1.506927 0.633510 4 1 0 0.661928 2.585825 0.587650 5 1 0 0.111022 1.117159 1.480293 6 6 0 0.665681 -1.504449 0.633032 7 1 0 0.673425 -2.583308 0.586837 8 1 0 0.115969 -1.117390 1.479928 9 6 0 1.280595 -0.731138 -0.266797 10 1 0 1.831739 -1.180981 -1.098148 11 6 0 -1.848578 -0.667882 -0.383167 12 1 0 -2.213774 -1.266655 0.439279 13 1 0 -1.478971 -1.261563 -1.208512 14 6 0 -1.851318 0.660292 -0.383516 15 1 0 -1.484157 1.255059 -1.209170 16 1 0 -2.218987 1.257986 0.438614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094195 0.000000 3 C 1.336347 2.112182 0.000000 4 H 2.127882 2.479394 1.079876 0.000000 5 H 2.134618 3.097481 1.081310 1.804797 0.000000 6 C 2.491162 3.405706 3.011384 4.090527 2.810396 7 H 3.480672 4.289429 4.090528 5.169146 3.848119 8 H 2.799366 3.858846 2.810398 3.848121 2.234554 9 C 1.467784 2.162447 2.491161 3.480671 2.799362 10 H 2.162446 2.370180 3.405705 4.289429 3.858843 11 C 3.428933 4.179144 3.471503 4.222765 3.240199 12 H 4.086468 4.971637 3.997907 4.809707 3.488689 13 H 3.532318 4.116342 3.953286 4.755212 3.926330 14 C 3.131762 3.783635 2.837743 3.311683 2.744684 15 H 2.963622 3.313134 2.837603 3.099222 3.129988 16 H 3.604622 4.327912 2.895291 3.175695 2.556143 6 7 8 9 10 6 C 0.000000 7 H 1.079876 0.000000 8 H 1.081310 1.804795 0.000000 9 C 1.336346 2.127882 2.134618 0.000000 10 H 2.112181 2.479393 3.097481 1.094195 0.000000 11 C 2.837957 3.312139 2.744564 3.131976 3.784073 12 H 2.895746 3.176675 2.555961 3.604988 4.328649 13 H 2.837218 3.098886 3.129271 2.963677 3.313529 14 C 3.471996 4.223370 3.240802 3.429079 4.179222 15 H 3.953529 4.755404 3.926853 3.532266 4.116040 16 H 3.998768 4.810775 3.489809 4.086722 4.971778 11 12 13 14 15 11 C 0.000000 12 H 1.080886 0.000000 13 H 1.081786 1.804211 0.000000 14 C 1.328177 2.126380 2.124333 0.000000 15 H 2.124333 3.099802 2.516628 1.081786 0.000000 16 H 2.126381 2.524647 3.099803 1.080887 1.804211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954519 2.8131383 1.9480109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0085528445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750285421613E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165387 0.000019671 0.000199399 2 1 0.000056145 -0.000007622 -0.000011932 3 6 0.002393924 0.000170068 0.000832618 4 1 0.000269758 0.000008705 0.000098633 5 1 0.000206124 0.000027812 0.000081891 6 6 0.002393326 -0.000159558 0.000831896 7 1 0.000269603 -0.000007538 0.000098537 8 1 0.000206159 -0.000026895 0.000081834 9 6 0.001164889 -0.000014542 0.000199037 10 1 0.000056032 0.000007870 -0.000011974 11 6 -0.003515608 -0.000009213 -0.001037946 12 1 -0.000336204 -0.000000133 -0.000104190 13 1 -0.000239175 0.000000415 -0.000057605 14 6 -0.003515141 -0.000006236 -0.001038299 15 1 -0.000239116 -0.000001524 -0.000057673 16 1 -0.000336101 -0.000001280 -0.000104227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515608 RMS 0.000948741 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 = 0.002280681 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 5.22725 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284234 0.736711 -0.265471 2 1 0 1.830675 1.188820 -1.098781 3 6 0 0.672311 1.507686 0.638183 4 1 0 0.679277 2.586657 0.594095 5 1 0 0.124620 1.118617 1.485376 6 6 0 0.678996 -1.505149 0.637701 7 1 0 0.690765 -2.584064 0.593276 8 1 0 0.129569 -1.118788 1.485008 9 6 0 1.287498 -0.731176 -0.265701 10 1 0 1.835958 -1.180589 -1.099143 11 6 0 -1.868543 -0.667871 -0.388924 12 1 0 -2.236359 -1.266668 0.432331 13 1 0 -1.494641 -1.261686 -1.212217 14 6 0 -1.871280 0.660193 -0.389275 15 1 0 -1.499824 1.255109 -1.212880 16 1 0 -2.241564 1.257903 0.431663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094260 0.000000 3 C 1.336204 2.111996 0.000000 4 H 2.127704 2.479011 1.079894 0.000000 5 H 2.134484 3.097324 1.081238 1.804762 0.000000 6 C 2.491579 3.405759 3.012842 4.092038 2.812478 7 H 3.480977 4.289184 4.092038 5.170734 3.850482 8 H 2.800055 3.859375 2.812480 3.850484 2.237410 9 C 1.467891 2.162278 2.491579 3.480977 2.800052 10 H 2.162278 2.369414 3.405759 4.289185 3.859373 11 C 3.453707 4.199454 3.499133 4.248490 3.267604 12 H 4.110357 4.991442 4.024894 4.834792 3.517486 13 H 3.551347 4.132261 3.973548 4.774770 3.945233 14 C 3.158868 3.806221 2.871196 3.344192 2.776343 15 H 2.986184 3.333113 2.865030 3.128363 3.152464 16 H 3.631651 4.350881 2.931844 3.212986 2.593943 6 7 8 9 10 6 C 0.000000 7 H 1.079894 0.000000 8 H 1.081238 1.804761 0.000000 9 C 1.336204 2.127704 2.134484 0.000000 10 H 2.111995 2.479010 3.097324 1.094260 0.000000 11 C 2.871402 3.344632 2.776220 3.159079 3.806655 12 H 2.932294 3.213952 2.593764 3.632020 4.351619 13 H 2.864641 3.128016 3.151746 2.986240 3.333505 14 C 3.499613 4.249080 3.268195 3.453846 4.199524 15 H 3.973780 4.774948 3.945745 3.551287 4.131949 16 H 4.025740 4.835844 3.518589 4.110600 4.991573 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804081 0.000000 14 C 1.328067 2.126291 2.124314 0.000000 15 H 2.124314 3.099768 2.516801 1.081772 0.000000 16 H 2.126292 2.524577 3.099769 1.080883 1.804081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896249 2.7622744 1.9238712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7044928179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000127 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745339578327E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088815 0.000013789 0.000178102 2 1 0.000056989 -0.000004009 -0.000006365 3 6 0.001992978 0.000080512 0.000673394 4 1 0.000213436 0.000003046 0.000079126 5 1 0.000177041 0.000013410 0.000068253 6 6 0.001992205 -0.000071761 0.000672820 7 1 0.000213286 -0.000002123 0.000079048 8 1 0.000177029 -0.000012624 0.000068209 9 6 0.001088368 -0.000008991 0.000177795 10 1 0.000056900 0.000004260 -0.000006402 11 6 -0.003027668 -0.000009893 -0.000856623 12 1 -0.000296806 0.000000413 -0.000090713 13 1 -0.000204354 0.000001014 -0.000044464 14 6 -0.003027218 -0.000003418 -0.000856919 15 1 -0.000204287 -0.000001964 -0.000044517 16 1 -0.000296715 -0.000001660 -0.000090745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027668 RMS 0.000810785 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 = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002249303 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 5.48863 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291744 0.736769 -0.264307 2 1 0 1.835675 1.188628 -1.099446 3 6 0 0.685291 1.508058 0.642582 4 1 0 0.695385 2.587084 0.600136 5 1 0 0.138158 1.119342 1.490227 6 6 0 0.691971 -1.505464 0.642097 7 1 0 0.706862 -2.584421 0.599310 8 1 0 0.143105 -1.119453 1.489856 9 6 0 1.295005 -0.731201 -0.264538 10 1 0 1.840951 -1.180375 -1.099810 11 6 0 -1.888671 -0.667869 -0.394471 12 1 0 -2.259743 -1.266671 0.425315 13 1 0 -1.510196 -1.261798 -1.215578 14 6 0 -1.891404 0.660102 -0.394824 15 1 0 -1.515374 1.255148 -1.216244 16 1 0 -2.264940 1.257808 0.424645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094301 0.000000 3 C 1.336084 2.111890 0.000000 4 H 2.127574 2.478814 1.079907 0.000000 5 H 2.134365 3.097220 1.081183 1.804725 0.000000 6 C 2.491767 3.405754 3.013530 4.092765 2.813476 7 H 3.481124 4.289042 4.092765 5.171518 3.851626 8 H 2.800361 3.859600 2.813477 3.851627 2.238801 9 C 1.467973 2.162206 2.491766 3.481123 2.800358 10 H 2.162206 2.369008 3.405753 4.289042 3.859598 11 C 3.479222 4.220701 3.526389 4.273325 3.294579 12 H 4.135506 5.012568 4.052105 4.859503 3.546411 13 H 3.570722 4.148846 3.993123 4.793256 3.963368 14 C 3.186745 3.829745 2.904239 3.375602 2.807747 15 H 3.009123 3.353744 2.891735 3.156066 3.174524 16 H 3.660073 4.375235 2.968836 3.249815 2.632398 6 7 8 9 10 6 C 0.000000 7 H 1.079907 0.000000 8 H 1.081183 1.804724 0.000000 9 C 1.336084 2.127574 2.134365 0.000000 10 H 2.111890 2.478813 3.097220 1.094301 0.000000 11 C 2.904437 3.376028 2.807620 3.186955 3.830176 12 H 2.969282 3.250767 2.632223 3.660445 4.375974 13 H 2.891344 3.155709 3.173805 3.009180 3.354135 14 C 3.526855 4.273900 3.295157 3.479353 4.220763 15 H 3.993343 4.793419 3.963870 3.570653 4.148524 16 H 4.052935 4.860539 3.547495 4.135739 5.012688 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803988 0.000000 14 C 1.327973 2.126207 2.124301 0.000000 15 H 2.124301 3.099738 2.516951 1.081762 0.000000 16 H 2.126208 2.524484 3.099739 1.080884 1.803988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853020 2.7122089 1.8999860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4057577660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000176 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741120248388E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-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 0.001006268 0.000009291 0.000160214 2 1 0.000057783 -0.000001658 -0.000001549 3 6 0.001652233 0.000025347 0.000537070 4 1 0.000169210 -0.000000282 0.000062942 5 1 0.000149283 0.000004381 0.000055074 6 6 0.001651396 -0.000018088 0.000536609 7 1 0.000169069 0.000001014 0.000062877 8 1 0.000149243 -0.000003719 0.000055040 9 6 0.001005870 -0.000004856 0.000159957 10 1 0.000057713 0.000001913 -0.000001581 11 6 -0.002599892 -0.000010395 -0.000701308 12 1 -0.000261558 0.000000982 -0.000079498 13 1 -0.000172869 0.000001664 -0.000032361 14 6 -0.002599472 -0.000001045 -0.000701557 15 1 -0.000172800 -0.000002471 -0.000032404 16 1 -0.000261478 -0.000002080 -0.000079525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599892 RMS 0.000691385 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 = 0.002263898 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 5.75002 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299845 0.736818 -0.263055 2 1 0 1.841573 1.188575 -1.099708 3 6 0 0.697917 1.508142 0.646664 4 1 0 0.710418 2.587211 0.605738 5 1 0 0.151411 1.119512 1.494702 6 6 0 0.704590 -1.505492 0.646175 7 1 0 0.721883 -2.584482 0.604906 8 1 0 0.156352 -1.119564 1.494328 9 6 0 1.303103 -0.731215 -0.263288 10 1 0 1.846843 -1.180296 -1.100076 11 6 0 -1.908944 -0.667873 -0.399783 12 1 0 -2.284001 -1.266669 0.418202 13 1 0 -1.525470 -1.261898 -1.218491 14 6 0 -1.911673 0.660017 -0.400137 15 1 0 -1.530643 1.255177 -1.219161 16 1 0 -2.289190 1.257704 0.417528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094323 0.000000 3 C 1.335982 2.111845 0.000000 4 H 2.127482 2.478758 1.079917 0.000000 5 H 2.134260 3.097157 1.081142 1.804684 0.000000 6 C 2.491783 3.405706 3.013641 4.092906 2.813655 7 H 3.481154 4.288983 4.092907 5.171705 3.851850 8 H 2.800380 3.859598 2.813656 3.851851 2.239082 9 C 1.468036 2.162207 2.491783 3.481153 2.800378 10 H 2.162207 2.368877 3.405706 4.288983 3.859597 11 C 3.505450 4.242955 3.553282 4.297405 3.320975 12 H 4.161974 5.035140 4.079657 4.884066 3.575465 13 H 3.590283 4.166042 4.011904 4.810680 3.980510 14 C 3.215360 3.854300 2.936847 3.406057 2.838638 15 H 3.032243 3.374988 2.917494 3.182283 3.195741 16 H 3.689944 4.401135 3.006331 3.286435 2.671316 6 7 8 9 10 6 C 0.000000 7 H 1.079917 0.000000 8 H 1.081142 1.804683 0.000000 9 C 1.335981 2.127481 2.134260 0.000000 10 H 2.111845 2.478757 3.097157 1.094323 0.000000 11 C 2.937037 3.406470 2.838508 3.215569 3.854728 12 H 3.006773 3.287374 2.671145 3.690319 4.401875 13 H 2.917101 3.181917 3.195023 3.032303 3.375378 14 C 3.553734 4.297965 3.321541 3.505572 4.243008 15 H 4.012111 4.810828 3.981001 3.590203 4.165708 16 H 4.080471 4.885085 3.576531 4.162196 5.035250 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803927 0.000000 14 C 1.327892 2.126129 2.124291 0.000000 15 H 2.124291 3.099712 2.517080 1.081758 0.000000 16 H 2.126130 2.524379 3.099713 1.080891 1.803927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822858 2.6630392 1.8763212 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1121256516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000219 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737527280704E-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=1.43D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.58D-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 0.000921317 0.000005837 0.000145703 2 1 0.000058229 -0.000000300 0.000002430 3 6 0.001364386 -0.000003583 0.000420878 4 1 0.000134651 -0.000001871 0.000049285 5 1 0.000123594 -0.000000454 0.000042946 6 6 0.001363565 0.000009587 0.000420500 7 1 0.000134525 0.000002452 0.000049231 8 1 0.000123541 0.000001003 0.000042919 9 6 0.000920966 -0.000001776 0.000145491 10 1 0.000058173 0.000000556 0.000002404 11 6 -0.002226751 -0.000010981 -0.000569143 12 1 -0.000230394 0.000001688 -0.000070587 13 1 -0.000144585 0.000002458 -0.000021028 14 6 -0.002226379 0.000001175 -0.000569359 15 1 -0.000144516 -0.000003136 -0.000021061 16 1 -0.000230323 -0.000002655 -0.000070610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226751 RMS 0.000588406 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 = 0.002399179 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 6.01141 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308522 0.736861 -0.261693 2 1 0 1.848487 1.188614 -1.099499 3 6 0 0.710169 1.508038 0.650379 4 1 0 0.724528 2.587143 0.610839 5 1 0 0.164165 1.119324 1.498663 6 6 0 0.716835 -1.505334 0.649886 7 1 0 0.735980 -2.584352 0.610001 8 1 0 0.169100 -1.119318 1.498287 9 6 0 1.311776 -0.731220 -0.261928 10 1 0 1.853752 -1.180306 -1.099870 11 6 0 -1.929343 -0.667883 -0.404827 12 1 0 -2.309258 -1.266667 0.410936 13 1 0 -1.540253 -1.261987 -1.220826 14 6 0 -1.932069 0.659937 -0.405184 15 1 0 -1.545420 1.255195 -1.221500 16 1 0 -2.314439 1.257595 0.410259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335895 2.111841 0.000000 4 H 2.127417 2.478795 1.079925 0.000000 5 H 2.134171 3.097126 1.081113 1.804642 0.000000 6 C 2.491689 3.405634 3.013380 4.092671 2.813308 7 H 3.481109 4.288979 4.092671 5.171508 3.851482 8 H 2.800217 3.859454 2.813309 3.851483 2.238648 9 C 1.468085 2.162255 2.491688 3.481108 2.800216 10 H 2.162255 2.368926 3.405634 4.288979 3.859453 11 C 3.532359 4.266280 3.579821 4.320857 3.346664 12 H 4.189856 5.059315 4.107708 4.908734 3.604709 13 H 3.609826 4.183745 4.029745 4.827010 3.996411 14 C 3.244678 3.879971 2.968992 3.435685 2.868774 15 H 3.055304 3.396751 2.942031 3.206901 3.215654 16 H 3.721361 4.428778 3.044443 3.323139 2.710575 6 7 8 9 10 6 C 0.000000 7 H 1.079925 0.000000 8 H 1.081113 1.804641 0.000000 9 C 1.335895 2.127417 2.134171 0.000000 10 H 2.111841 2.478794 3.097126 1.094332 0.000000 11 C 2.969175 3.436085 2.868641 3.244886 3.880395 12 H 3.044881 3.324064 2.710407 3.721739 4.429520 13 H 2.941636 3.206527 3.214936 3.055367 3.397141 14 C 3.580260 4.321400 3.347217 3.532474 4.266324 15 H 4.029939 4.827143 3.996891 3.609736 4.183399 16 H 4.108506 4.909736 3.605758 4.190066 5.059413 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327823 2.126059 2.124284 0.000000 15 H 2.124284 3.099691 2.517188 1.081759 0.000000 16 H 2.126060 2.524267 3.099693 1.080902 1.803894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803769 2.6148544 1.8528429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8233450803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000256 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734472362553E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837198 0.000003187 0.000133826 2 1 0.000058163 0.000000356 0.000005597 3 6 0.001122195 -0.000014660 0.000322552 4 1 0.000107592 -0.000002282 0.000037712 5 1 0.000100431 -0.000002391 0.000032168 6 6 0.001121442 0.000019608 0.000322238 7 1 0.000107482 0.000002747 0.000037668 8 1 0.000100375 0.000002838 0.000032144 9 6 0.000836892 0.000000502 0.000133653 10 1 0.000058121 -0.000000102 0.000005577 11 6 -0.001902742 -0.000011923 -0.000457285 12 1 -0.000203048 0.000002676 -0.000064080 13 1 -0.000119381 0.000003527 -0.000010085 14 6 -0.001902423 0.000003533 -0.000457474 15 1 -0.000119313 -0.000004089 -0.000010111 16 1 -0.000202983 -0.000003529 -0.000064099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902742 RMS 0.000499898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002841093 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 6.27279 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317764 0.736900 -0.260198 2 1 0 1.856529 1.188703 -1.098752 3 6 0 0.722026 1.507841 0.653675 4 1 0 0.737841 2.586977 0.615368 5 1 0 0.176216 1.118960 1.501981 6 6 0 0.728683 -1.505085 0.653178 7 1 0 0.749280 -2.584128 0.614524 8 1 0 0.181144 -1.118900 1.501602 9 6 0 1.321015 -0.731218 -0.260435 10 1 0 1.861789 -1.180359 -1.099126 11 6 0 -1.949845 -0.667898 -0.409572 12 1 0 -2.335693 -1.266667 0.403434 13 1 0 -1.554278 -1.262063 -1.222415 14 6 0 -1.952567 0.659862 -0.409930 15 1 0 -1.559438 1.255205 -1.223093 16 1 0 -2.340866 1.257483 0.402754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335821 2.111859 0.000000 4 H 2.127371 2.478879 1.079931 0.000000 5 H 2.134098 3.097116 1.081093 1.804599 0.000000 6 C 2.491540 3.405553 3.012934 4.092247 2.812704 7 H 3.481026 4.289005 4.092247 5.171117 3.850823 8 H 2.799971 3.859247 2.812704 3.850824 2.237866 9 C 1.468122 2.162325 2.491540 3.481025 2.799970 10 H 2.162325 2.369068 3.405553 4.289005 3.859246 11 C 3.559922 4.290737 3.605999 4.343773 3.371503 12 H 4.219294 5.085286 4.136444 4.933771 3.634242 13 H 3.629096 4.201803 4.046436 4.842144 4.010762 14 C 3.274664 3.906835 3.000629 3.464578 2.897912 15 H 3.078003 3.418876 2.964989 3.229713 3.233742 16 H 3.754475 4.458405 3.083334 3.360237 2.750126 6 7 8 9 10 6 C 0.000000 7 H 1.079931 0.000000 8 H 1.081092 1.804599 0.000000 9 C 1.335820 2.127371 2.134098 0.000000 10 H 2.111858 2.478879 3.097116 1.094334 0.000000 11 C 3.000805 3.464965 2.897775 3.274871 3.907257 12 H 3.083767 3.361149 2.749960 3.754856 4.459147 13 H 2.964594 3.229330 3.233025 3.078069 3.419267 14 C 3.606425 4.344301 3.372043 3.560027 4.290771 15 H 4.046616 4.842261 4.011230 3.628994 4.201445 16 H 4.137225 4.934757 3.635272 4.219493 5.085374 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803889 0.000000 14 C 1.327763 2.125997 2.124279 0.000000 15 H 2.124279 3.099678 2.517274 1.081767 0.000000 16 H 2.125997 2.524156 3.099679 1.080917 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): 3.9794111 2.5677390 1.8295300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5393194922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000288 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731877683949E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756517 0.000001212 0.000123595 2 1 0.000057536 0.000000576 0.000008066 3 6 0.000918930 -0.000015445 0.000240116 4 1 0.000086246 -0.000002026 0.000028014 5 1 0.000080004 -0.000002624 0.000022786 6 6 0.000918271 0.000019509 0.000239851 7 1 0.000086152 0.000002400 0.000027977 8 1 0.000079952 0.000002982 0.000022766 9 6 0.000756254 0.000002118 0.000123458 10 1 0.000057504 -0.000000326 0.000008050 11 6 -0.001622587 -0.000013557 -0.000363020 12 1 -0.000179086 0.000004160 -0.000060216 13 1 -0.000097209 0.000005069 0.000000995 14 6 -0.001622316 0.000006394 -0.000363185 15 1 -0.000097142 -0.000005528 0.000000976 16 1 -0.000179025 -0.000004913 -0.000060230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622587 RMS 0.000424122 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 = 0.004008708 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 6.53417 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327566 0.736936 -0.258553 2 1 0 1.865810 1.188807 -1.097406 3 6 0 0.733451 1.507623 0.656496 4 1 0 0.750438 2.586784 0.619257 5 1 0 0.187365 1.118559 1.504524 6 6 0 0.740099 -1.504816 0.655996 7 1 0 0.761864 -2.583879 0.618408 8 1 0 0.192285 -1.118449 1.504142 9 6 0 1.330814 -0.731211 -0.258791 10 1 0 1.871065 -1.180423 -1.097782 11 6 0 -1.970417 -0.667918 -0.413975 12 1 0 -2.363544 -1.266673 0.395573 13 1 0 -1.567202 -1.262126 -1.223041 14 6 0 -1.973135 0.659791 -0.414335 15 1 0 -1.572356 1.255206 -1.223723 16 1 0 -2.368708 1.257371 0.394890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111884 0.000000 4 H 2.127337 2.478977 1.079937 0.000000 5 H 2.134042 3.097120 1.081079 1.804559 0.000000 6 C 2.491379 3.405473 3.012446 4.091778 2.812048 7 H 3.480933 4.289041 4.091778 5.170676 3.850104 8 H 2.799716 3.859037 2.812048 3.850105 2.237014 9 C 1.468151 2.162397 2.491379 3.480933 2.799716 10 H 2.162397 2.369235 3.405473 4.289041 3.859036 11 C 3.588100 4.316380 3.631774 4.366200 3.395315 12 H 4.250485 5.113297 4.166074 4.959441 3.664184 13 H 3.647763 4.220003 4.061671 4.855886 4.023156 14 C 3.305276 3.934964 3.031684 3.492773 2.925790 15 H 3.099953 3.441126 2.985915 3.250392 3.249404 16 H 3.789497 4.490300 3.123212 3.398051 2.789994 6 7 8 9 10 6 C 0.000000 7 H 1.079937 0.000000 8 H 1.081079 1.804558 0.000000 9 C 1.335756 2.127337 2.134042 0.000000 10 H 2.111884 2.478976 3.097120 1.094334 0.000000 11 C 3.031854 3.493148 2.925650 3.305482 3.935383 12 H 3.123641 3.398950 2.789830 3.789880 4.491043 13 H 2.985518 3.250002 3.248686 3.100024 3.441518 14 C 3.632186 4.366712 3.395841 3.588197 4.316406 15 H 4.061837 4.855987 4.023611 3.647649 4.219633 16 H 4.166838 4.960408 3.665194 4.250673 5.113374 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081783 1.803910 0.000000 14 C 1.327711 2.125943 2.124277 0.000000 15 H 2.124276 3.099674 2.517338 1.081782 0.000000 16 H 2.125944 2.524050 3.099674 1.080938 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792924 2.5217826 1.8063860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2602903643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000316 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729674569971E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681103 -0.000000111 0.000114222 2 1 0.000056369 0.000000555 0.000010023 3 6 0.000748683 -0.000011810 0.000171643 4 1 0.000069227 -0.000001516 0.000020060 5 1 0.000062353 -0.000002075 0.000014664 6 6 0.000748120 0.000015133 0.000171414 7 1 0.000069149 0.000001816 0.000020028 8 1 0.000062306 0.000002356 0.000014646 9 6 0.000680878 0.000003105 0.000114116 10 1 0.000056343 -0.000000312 0.000010011 11 6 -0.001381380 -0.000016376 -0.000283835 12 1 -0.000157898 0.000006469 -0.000059470 13 1 -0.000078161 0.000007397 0.000012976 14 6 -0.001381165 0.000010269 -0.000283983 15 1 -0.000078090 -0.000007767 0.000012961 16 1 -0.000157836 -0.000007135 -0.000059477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381380 RMS 0.000359549 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 = 0.006621741 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 6.79554 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337926 0.736970 -0.256751 2 1 0 1.876437 1.188906 -1.095399 3 6 0 0.744390 1.507424 0.658789 4 1 0 0.762354 2.586608 0.622456 5 1 0 0.197406 1.118205 1.506156 6 6 0 0.751030 -1.504569 0.658285 7 1 0 0.773767 -2.583650 0.621601 8 1 0 0.202317 -1.118049 1.505770 9 6 0 1.341171 -0.731199 -0.256991 10 1 0 1.881688 -1.180476 -1.095777 11 6 0 -1.991008 -0.667941 -0.417986 12 1 0 -2.393111 -1.266688 0.387185 13 1 0 -1.578594 -1.262174 -1.222419 14 6 0 -1.993723 0.659723 -0.418348 15 1 0 -1.583740 1.255198 -1.223105 16 1 0 -2.398267 1.257261 0.386498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111909 0.000000 4 H 2.127310 2.479068 1.079944 0.000000 5 H 2.134003 3.097133 1.081071 1.804522 0.000000 6 C 2.491232 3.405401 3.012001 4.091349 2.811464 7 H 3.480847 4.289073 4.091349 5.170271 3.849462 8 H 2.799497 3.858859 2.811464 3.849463 2.236259 9 C 1.468173 2.162461 2.491232 3.480847 2.799496 10 H 2.162461 2.369387 3.405401 4.289073 3.858859 11 C 3.616846 4.343259 3.657057 4.388122 3.417864 12 H 4.283682 5.143639 4.196829 4.986000 3.694670 13 H 3.665403 4.238061 4.075030 4.867928 4.033050 14 C 3.336460 3.964412 3.062039 3.520244 2.952112 15 H 3.120663 3.463167 3.004219 3.268472 3.261919 16 H 3.826697 4.524796 3.164335 3.436913 2.830281 6 7 8 9 10 6 C 0.000000 7 H 1.079944 0.000000 8 H 1.081071 1.804521 0.000000 9 C 1.335701 2.127310 2.134003 0.000000 10 H 2.111908 2.479067 3.097133 1.094335 0.000000 11 C 3.062202 3.520606 2.951968 3.336666 3.964829 12 H 3.164760 3.437798 2.830119 3.827083 4.525540 13 H 3.003822 3.268074 3.261201 3.120738 3.463562 14 C 3.657454 4.388617 3.418376 3.616934 4.343276 15 H 4.075181 4.868012 4.033493 3.665277 4.237678 16 H 4.197576 4.986950 3.695660 4.283859 5.143706 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081809 1.803963 0.000000 14 C 1.327667 2.125900 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081809 0.000000 16 H 2.125901 2.523953 3.099682 1.080965 1.803963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800095 2.4770924 1.7834472 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9869812134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000341 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727802207761E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612035 -0.000000728 0.000105368 2 1 0.000054698 0.000000407 0.000011706 3 6 0.000606485 -0.000007562 0.000115111 4 1 0.000055518 -0.000001020 0.000013687 5 1 0.000047413 -0.000001314 0.000007551 6 6 0.000606010 0.000010268 0.000114912 7 1 0.000055454 0.000001263 0.000013662 8 1 0.000047373 0.000001530 0.000007533 9 6 0.000611843 0.000003412 0.000105288 10 1 0.000054680 -0.000000172 0.000011699 11 6 -0.001174700 -0.000021139 -0.000217468 12 1 -0.000138637 0.000010116 -0.000062686 13 1 -0.000062568 0.000011009 0.000026969 14 6 -0.001174549 0.000015941 -0.000217605 15 1 -0.000062490 -0.000011305 0.000026964 16 1 -0.000138565 -0.000010705 -0.000062692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174700 RMS 0.000304859 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 = 0.011565873 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 7.05689 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348837 0.737002 -0.254797 2 1 0 1.888507 1.188991 -1.092674 3 6 0 0.754769 1.507264 0.660492 4 1 0 0.773576 2.586466 0.624927 5 1 0 0.206126 1.117928 1.506730 6 6 0 0.761401 -1.504363 0.659985 7 1 0 0.784975 -2.583459 0.624067 8 1 0 0.211028 -1.117731 1.506340 9 6 0 1.352079 -0.731184 -0.255038 10 1 0 1.893755 -1.180510 -1.093053 11 6 0 -2.011543 -0.667967 -0.421544 12 1 0 -2.424751 -1.266713 0.378034 13 1 0 -1.587912 -1.262203 -1.220181 14 6 0 -2.014254 0.659658 -0.421909 15 1 0 -1.593052 1.255180 -1.220872 16 1 0 -2.429900 1.257151 0.377343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.127289 2.479145 1.079952 0.000000 5 H 2.133980 3.097153 1.081069 1.804489 0.000000 6 C 2.491109 3.405340 3.011634 4.090997 2.810999 7 H 3.480776 4.289098 4.090997 5.169938 3.848951 8 H 2.799330 3.858728 2.810999 3.848951 2.235664 9 C 1.468189 2.162513 2.491109 3.480776 2.799329 10 H 2.162513 2.369507 3.405340 4.289098 3.858727 11 C 3.646080 4.371396 3.681701 4.409459 3.438854 12 H 4.319180 5.176646 4.228958 5.013705 3.725853 13 H 3.681478 4.255597 4.085956 4.877838 4.039757 14 C 3.368128 3.995205 3.091523 3.546893 2.976532 15 H 3.139510 3.484547 3.019162 3.283325 3.270427 16 H 3.866395 4.562262 3.207000 3.477159 2.871155 6 7 8 9 10 6 C 0.000000 7 H 1.079951 0.000000 8 H 1.081070 1.804489 0.000000 9 C 1.335655 2.127289 2.133979 0.000000 10 H 2.111930 2.479145 3.097153 1.094338 0.000000 11 C 3.091679 3.547243 2.976382 3.368334 3.995620 12 H 3.207419 3.478031 2.870994 3.866784 4.563006 13 H 3.018764 3.282920 3.269706 3.139591 3.484945 14 C 3.682083 4.409939 3.439351 3.646160 4.371405 15 H 4.086092 4.877906 4.040186 3.681341 4.255202 16 H 4.229686 5.014637 3.726822 4.319345 5.176703 11 12 13 14 15 11 C 0.000000 12 H 1.081001 0.000000 13 H 1.081850 1.804054 0.000000 14 C 1.327628 2.125870 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081850 0.000000 16 H 2.125870 2.523870 3.099705 1.081001 1.804054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816328 2.4338113 1.7607869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7206969846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000364 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726206440286E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=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=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549779 -0.000000507 0.000097171 2 1 0.000052563 0.000000161 0.000013392 3 6 0.000488269 -0.000004661 0.000068405 4 1 0.000044402 -0.000000677 0.000008676 5 1 0.000035071 -0.000000587 0.000001127 6 6 0.000487861 0.000006854 0.000068228 7 1 0.000044346 0.000000873 0.000008654 8 1 0.000035037 0.000000750 0.000001110 9 6 0.000549627 0.000002910 0.000097117 10 1 0.000052548 0.000000063 0.000013388 11 6 -0.000998646 -0.000029012 -0.000161924 12 1 -0.000120091 0.000015893 -0.000071254 13 1 -0.000051149 0.000016679 0.000044606 14 6 -0.000998560 0.000024586 -0.000162050 15 1 -0.000051054 -0.000016915 0.000044605 16 1 -0.000120004 -0.000016410 -0.000071251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998646 RMS 0.000258968 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 = 0.020692055 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 7.31822 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360278 0.737033 -0.252700 2 1 0 1.902097 1.189064 -1.089174 3 6 0 0.764492 1.507142 0.661543 4 1 0 0.784049 2.586361 0.626639 5 1 0 0.213304 1.117725 1.506094 6 6 0 0.771115 -1.504197 0.661032 7 1 0 0.795436 -2.583307 0.625774 8 1 0 0.218197 -1.117495 1.505701 9 6 0 1.363517 -0.731165 -0.252942 10 1 0 1.907342 -1.180524 -1.089554 11 6 0 -2.031908 -0.667996 -0.424576 12 1 0 -2.458855 -1.266752 0.367812 13 1 0 -1.594514 -1.262209 -1.215861 14 6 0 -2.034614 0.659597 -0.424943 15 1 0 -1.599647 1.255151 -1.216556 16 1 0 -2.463997 1.257045 0.367117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335615 2.111949 0.000000 4 H 2.127273 2.479211 1.079960 0.000000 5 H 2.133972 3.097182 1.081074 1.804462 0.000000 6 C 2.491011 3.405290 3.011347 4.090723 2.810651 7 H 3.480722 4.289118 4.090723 5.169681 3.848569 8 H 2.799214 3.858641 2.810652 3.848569 2.235226 9 C 1.468202 2.162552 2.491010 3.480722 2.799213 10 H 2.162552 2.369594 3.405290 4.289118 3.858641 11 C 3.675673 4.400768 3.705501 4.430068 3.457928 12 H 4.357289 5.212653 4.262715 5.042807 3.757905 13 H 3.695328 4.272129 4.093760 4.885065 4.042442 14 C 3.400141 4.027312 3.119901 3.572549 2.998653 15 H 3.155728 3.504684 3.029837 3.294161 3.273913 16 H 3.908921 4.603063 3.251519 3.519124 2.912837 6 7 8 9 10 6 C 0.000000 7 H 1.079960 0.000000 8 H 1.081074 1.804462 0.000000 9 C 1.335615 2.127273 2.133971 0.000000 10 H 2.111949 2.479211 3.097182 1.094344 0.000000 11 C 3.120051 3.572887 2.998498 3.400347 4.027726 12 H 3.251933 3.519982 2.912676 3.909312 4.603806 13 H 3.029437 3.293749 3.273189 3.155815 3.505086 14 C 3.705869 4.430532 3.458410 3.675744 4.400770 15 H 4.093880 4.885117 4.042857 3.695179 4.271723 16 H 4.263425 5.043720 3.758853 4.357443 5.212700 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081913 1.804197 0.000000 14 C 1.327595 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517366 1.081913 0.000000 16 H 2.125855 2.523802 3.099752 1.081052 1.804197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842958 2.3921380 1.7385195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4633966183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724838581792E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494409 0.000000700 0.000090074 2 1 0.000049975 -0.000000203 0.000015370 3 6 0.000390748 -0.000003817 0.000029454 4 1 0.000035367 -0.000000523 0.000004765 5 1 0.000025208 0.000000071 -0.000004946 6 6 0.000390396 0.000005590 0.000029296 7 1 0.000035323 0.000000680 0.000004747 8 1 0.000025178 0.000000050 -0.000004965 9 6 0.000494282 0.000001451 0.000090040 10 1 0.000049965 0.000000415 0.000015371 11 6 -0.000849822 -0.000041694 -0.000115477 12 1 -0.000100521 0.000024950 -0.000087188 13 1 -0.000045206 0.000025535 0.000068114 14 6 -0.000849822 0.000037922 -0.000115600 15 1 -0.000045081 -0.000025732 0.000068124 16 1 -0.000100402 -0.000025396 -0.000087178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849822 RMS 0.000221113 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 = 0.037035330 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 7.57951 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372196 0.737064 -0.250481 2 1 0 1.917230 1.189126 -1.084859 3 6 0 0.773443 1.507052 0.661877 4 1 0 0.793689 2.586285 0.627561 5 1 0 0.218725 1.117582 1.504106 6 6 0 0.780058 -1.504066 0.661363 7 1 0 0.805063 -2.583188 0.626691 8 1 0 0.223609 -1.117324 1.503708 9 6 0 1.375432 -0.731144 -0.250724 10 1 0 1.922473 -1.180521 -1.085239 11 6 0 -2.051940 -0.668026 -0.427001 12 1 0 -2.495783 -1.266806 0.356127 13 1 0 -1.597693 -1.262189 -1.208898 14 6 0 -2.054643 0.659538 -0.427370 15 1 0 -1.602818 1.255111 -1.209597 16 1 0 -2.500917 1.256942 0.355428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335583 2.111969 0.000000 4 H 2.127263 2.479271 1.079969 0.000000 5 H 2.133978 3.097221 1.081087 1.804440 0.000000 6 C 2.490934 3.405251 3.011125 4.090514 2.810400 7 H 3.480682 4.289134 4.090514 5.169486 3.848292 8 H 2.799140 3.858593 2.810400 3.848292 2.234911 9 C 1.468211 2.162582 2.490934 3.480682 2.799140 10 H 2.162582 2.369653 3.405251 4.289134 3.858593 11 C 3.705421 4.431264 3.728191 4.449747 3.474693 12 H 4.398264 5.251925 4.298327 5.073521 3.791005 13 H 3.706186 4.287074 4.097656 4.888971 4.040182 14 C 3.432276 4.060606 3.146873 3.596975 3.018047 15 H 3.168436 3.522875 3.035211 3.300064 3.271257 16 H 3.954542 4.647478 3.298167 3.563094 2.955561 6 7 8 9 10 6 C 0.000000 7 H 1.079969 0.000000 8 H 1.081087 1.804440 0.000000 9 C 1.335583 2.127263 2.133978 0.000000 10 H 2.111969 2.479271 3.097221 1.094353 0.000000 11 C 3.147016 3.597302 3.017885 3.432482 4.061020 12 H 3.298574 3.563937 2.955398 3.954934 4.648222 13 H 3.034811 3.299645 3.270528 3.168529 3.523283 14 C 3.728545 4.450195 3.475159 3.705484 4.431259 15 H 4.097761 4.889007 4.040583 3.706025 4.286659 16 H 4.299018 5.074415 3.791929 4.398407 5.251964 11 12 13 14 15 11 C 0.000000 12 H 1.081122 0.000000 13 H 1.082004 1.804409 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124294 3.099830 2.517306 1.082004 0.000000 16 H 2.125859 2.523753 3.099831 1.081122 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881662 2.3523427 1.7168044 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2177234886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000402 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723654330409E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000445741 0.000003067 0.000084586 2 1 0.000046937 -0.000000728 0.000017896 3 6 0.000311288 -0.000005117 -0.000003574 4 1 0.000028059 -0.000000550 0.000001711 5 1 0.000017702 0.000000724 -0.000010978 6 6 0.000310972 0.000006548 -0.000003718 7 1 0.000028020 0.000000677 0.000001696 8 1 0.000017679 -0.000000636 -0.000010999 9 6 0.000445649 -0.000001139 0.000084573 10 1 0.000046927 0.000000925 0.000017901 11 6 -0.000725329 -0.000061342 -0.000076689 12 1 -0.000077522 0.000038754 -0.000112964 13 1 -0.000046754 0.000039020 0.000100147 14 6 -0.000725439 0.000058120 -0.000076814 15 1 -0.000046580 -0.000039203 0.000100169 16 1 -0.000077351 -0.000039120 -0.000112944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725439 RMS 0.000191056 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 = 0.065043224 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.84077 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384489 0.737094 -0.248167 2 1 0 1.933836 1.189180 -1.079714 3 6 0 0.781501 1.506985 0.661443 4 1 0 0.802396 2.586233 0.627670 5 1 0 0.222221 1.117479 1.500659 6 6 0 0.788107 -1.503962 0.660925 7 1 0 0.813758 -2.583096 0.626796 8 1 0 0.227094 -1.117202 1.500255 9 6 0 1.387723 -0.731120 -0.248411 10 1 0 1.939078 -1.180505 -1.080092 11 6 0 -2.071427 -0.668057 -0.428745 12 1 0 -2.535748 -1.266878 0.342521 13 1 0 -1.596785 -1.262138 -1.198676 14 6 0 -2.074126 0.659483 -0.429116 15 1 0 -1.601904 1.255058 -1.199380 16 1 0 -2.540876 1.256841 0.341818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335558 2.111990 0.000000 4 H 2.127260 2.479329 1.079978 0.000000 5 H 2.133999 3.097271 1.081107 1.804425 0.000000 6 C 2.490874 3.405221 3.010955 4.090355 2.810219 7 H 3.480655 4.289151 4.090355 5.169341 3.848091 8 H 2.799100 3.858575 2.810219 3.848091 2.234687 9 C 1.468218 2.162604 2.490874 3.480655 2.799099 10 H 2.162604 2.369691 3.405221 4.289151 3.858575 11 C 3.735025 4.462647 3.749469 4.468252 3.488776 12 H 4.442193 5.294540 4.335916 5.105974 3.825288 13 H 3.713273 4.299813 4.096868 4.888923 4.032092 14 C 3.464215 4.094828 3.172095 3.619882 3.034304 15 H 3.176734 3.538378 3.034263 3.300121 3.261375 16 H 4.003338 4.695570 3.347077 3.609219 2.999506 6 7 8 9 10 6 C 0.000000 7 H 1.079978 0.000000 8 H 1.081107 1.804425 0.000000 9 C 1.335558 2.127260 2.133999 0.000000 10 H 2.111990 2.479329 3.097271 1.094364 0.000000 11 C 3.172232 3.620198 3.034134 3.464421 4.095242 12 H 3.347477 3.610046 2.999341 4.003731 4.696313 13 H 3.033860 3.299697 3.260640 3.176834 3.538793 14 C 3.749808 4.468685 3.489226 3.735081 4.462638 15 H 4.096960 4.888944 4.032478 3.713101 4.299390 16 H 4.336588 5.106849 3.826188 4.442325 5.294571 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.082132 1.804706 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124312 3.099949 2.517201 1.082132 0.000000 16 H 2.125885 2.523724 3.099949 1.081218 1.804705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9934097 2.3147587 1.6958417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9868833621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722613025563E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000403519 0.000006610 0.000081045 2 1 0.000043472 -0.000001438 0.000021101 3 6 0.000247699 -0.000008350 -0.000032064 4 1 0.000022198 -0.000000728 -0.000000690 5 1 0.000012398 0.000001433 -0.000017133 6 6 0.000247403 0.000009512 -0.000032197 7 1 0.000022166 0.000000829 -0.000000701 8 1 0.000012380 -0.000001367 -0.000017157 9 6 0.000403464 -0.000004880 0.000081050 10 1 0.000043461 0.000001618 0.000021112 11 6 -0.000622654 -0.000090022 -0.000044420 12 1 -0.000048219 0.000058706 -0.000150619 13 1 -0.000058331 0.000058515 0.000142886 14 6 -0.000622901 0.000087253 -0.000044547 15 1 -0.000058083 -0.000058719 0.000142921 16 1 -0.000047972 -0.000058974 -0.000150586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622901 RMS 0.000169370 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 = 0.106991807 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 8.10198 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397005 0.737124 -0.245791 2 1 0 1.951720 1.189229 -1.073774 3 6 0 0.788569 1.506935 0.660223 4 1 0 0.810089 2.586197 0.626970 5 1 0 0.223724 1.117404 1.495728 6 6 0 0.795166 -1.503880 0.659702 7 1 0 0.821440 -2.583025 0.626092 8 1 0 0.228585 -1.117117 1.495318 9 6 0 1.400237 -0.731096 -0.246035 10 1 0 1.956963 -1.180479 -1.074150 11 6 0 -2.090130 -0.668088 -0.429760 12 1 0 -2.578674 -1.266967 0.326526 13 1 0 -1.591374 -1.262051 -1.184627 14 6 0 -2.092826 0.659431 -0.430133 15 1 0 -1.596486 1.254990 -1.185334 16 1 0 -2.583797 1.256745 0.325819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.335539 2.112014 0.000000 4 H 2.127264 2.479390 1.079988 0.000000 5 H 2.134032 3.097333 1.081136 1.804416 0.000000 6 C 2.490829 3.405200 3.010823 4.090235 2.810092 7 H 3.480639 4.289170 4.090235 5.169235 3.847949 8 H 2.799085 3.858583 2.810092 3.847949 2.234527 9 C 1.468224 2.162622 2.490828 3.480639 2.799085 10 H 2.162622 2.369713 3.405200 4.289170 3.858583 11 C 3.764117 4.494545 3.769045 4.485345 3.499916 12 H 4.488870 5.340244 4.375410 5.140122 3.860789 13 H 3.715982 4.309823 4.090829 4.884457 4.017548 14 C 3.495560 4.129566 3.195243 3.640990 3.047144 15 H 3.179924 3.550568 3.026226 3.293654 3.243484 16 H 4.055062 4.747034 3.398128 3.657403 3.044713 6 7 8 9 10 6 C 0.000000 7 H 1.079988 0.000000 8 H 1.081136 1.804416 0.000000 9 C 1.335539 2.127264 2.134032 0.000000 10 H 2.112014 2.479390 3.097333 1.094378 0.000000 11 C 3.195374 3.641297 3.046965 3.495767 4.129981 12 H 3.398520 3.658214 3.044542 4.055456 4.747777 13 H 3.025823 3.293227 3.242740 3.180032 3.550993 14 C 3.769371 4.485764 3.500348 3.764166 4.494532 15 H 4.090907 4.884464 4.017919 3.715800 4.309393 16 H 4.376062 5.140976 3.861663 4.488993 5.340269 11 12 13 14 15 11 C 0.000000 12 H 1.081342 0.000000 13 H 1.082300 1.805096 0.000000 14 C 1.327522 2.125933 2.124337 0.000000 15 H 2.124337 3.100110 2.517046 1.082300 0.000000 16 H 2.125933 2.523717 3.100110 1.081342 1.805095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0001435 2.2797237 1.6758459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7741698860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000422 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721677630063E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367440 0.000011104 0.000079405 2 1 0.000039700 -0.000002298 0.000024863 3 6 0.000198039 -0.000013027 -0.000056751 4 1 0.000017576 -0.000001010 -0.000002582 5 1 0.000009030 0.000002201 -0.000023308 6 6 0.000197755 0.000013982 -0.000056873 7 1 0.000017545 0.000001092 -0.000002592 8 1 0.000009021 -0.000002150 -0.000023337 9 6 0.000367419 -0.000009547 0.000079429 10 1 0.000039684 0.000002462 0.000024882 11 6 -0.000539501 -0.000128368 -0.000017823 12 1 -0.000010180 0.000085233 -0.000199903 13 1 -0.000082063 0.000084443 0.000196173 14 6 -0.000539923 0.000125969 -0.000017959 15 1 -0.000081714 -0.000084711 0.000196228 16 1 -0.000009828 -0.000085374 -0.000199852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539923 RMS 0.000157401 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 = 0.000000242 at pt 17 Maximum DWI gradient std dev = 0.170942553 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 8.36318 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409557 0.737154 -0.243391 2 1 0 1.970560 1.189274 -1.067137 3 6 0 0.794616 1.506899 0.658256 4 1 0 0.816744 2.586175 0.625510 5 1 0 0.223332 1.117351 1.489410 6 6 0 0.801205 -1.503816 0.657731 7 1 0 0.828084 -2.582972 0.624629 8 1 0 0.228183 -1.117061 1.488994 9 6 0 1.412788 -0.731072 -0.243634 10 1 0 1.975805 -1.180445 -1.067510 11 6 0 -2.107848 -0.668119 -0.430051 12 1 0 -2.624098 -1.267072 0.307751 13 1 0 -1.581503 -1.261927 -1.166369 14 6 0 -2.110541 0.659382 -0.430426 15 1 0 -1.586609 1.254906 -1.167079 16 1 0 -2.629215 1.256652 0.307042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.335525 2.112040 0.000000 4 H 2.127274 2.479452 1.079999 0.000000 5 H 2.134075 3.097404 1.081171 1.804412 0.000000 6 C 2.490794 3.405186 3.010722 4.090147 2.810007 7 H 3.480633 4.289192 4.090147 5.169160 3.847852 8 H 2.799091 3.858609 2.810007 3.847852 2.234417 9 C 1.468229 2.162636 2.490794 3.480633 2.799091 10 H 2.162636 2.369724 3.405186 4.289191 3.858609 11 C 3.792330 4.526499 3.786741 4.500874 3.508081 12 H 4.537737 5.388399 4.416489 5.175700 3.897390 13 H 3.714116 4.316872 4.079411 4.875480 3.996443 14 C 3.525921 4.164321 3.216123 3.660126 3.056545 15 H 3.177779 3.559178 3.010910 3.280511 3.217412 16 H 4.109080 4.801129 3.450883 3.707247 3.091023 6 7 8 9 10 6 C 0.000000 7 H 1.079999 0.000000 8 H 1.081171 1.804412 0.000000 9 C 1.335525 2.127274 2.134075 0.000000 10 H 2.112040 2.479452 3.097404 1.094393 0.000000 11 C 3.216247 3.660425 3.056357 3.526129 4.164739 12 H 3.451265 3.708041 3.090848 4.109473 4.801870 13 H 3.010506 3.280083 3.216660 3.177896 3.559614 14 C 3.787053 4.501280 3.508496 3.792373 4.526484 15 H 4.079477 4.875477 3.996801 3.713925 4.316439 16 H 4.417120 5.176533 3.898236 4.537849 5.388418 11 12 13 14 15 11 C 0.000000 12 H 1.081486 0.000000 13 H 1.082502 1.805564 0.000000 14 C 1.327504 2.125999 2.124365 0.000000 15 H 2.124364 3.100303 2.516839 1.082502 0.000000 16 H 2.126000 2.523730 3.100304 1.081486 1.805564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0083886 2.2474645 1.6569885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5820447140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720815722699E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337146 0.000015946 0.000079144 2 1 0.000035863 -0.000003205 0.000028745 3 6 0.000160444 -0.000018306 -0.000077612 4 1 0.000014014 -0.000001329 -0.000004064 5 1 0.000007190 0.000002961 -0.000029053 6 6 0.000160167 0.000019103 -0.000077720 7 1 0.000013985 0.000001396 -0.000004071 8 1 0.000007189 -0.000002916 -0.000029085 9 6 0.000337153 -0.000014534 0.000079179 10 1 0.000035843 0.000003350 0.000028771 11 6 -0.000473645 -0.000173991 0.000003640 12 1 0.000037004 0.000116717 -0.000256336 13 1 -0.000118024 0.000115195 0.000255573 14 6 -0.000474257 0.000171887 0.000003498 15 1 -0.000117553 -0.000115575 0.000255654 16 1 0.000037481 -0.000116698 -0.000256262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474257 RMS 0.000155893 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.249907274 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 8.62439 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421974 0.737183 -0.240996 2 1 0 1.989966 1.189316 -1.059954 3 6 0 0.799712 1.506875 0.655643 4 1 0 0.822432 2.586164 0.623394 5 1 0 0.221335 1.117317 1.481924 6 6 0 0.806293 -1.503766 0.655116 7 1 0 0.833763 -2.582935 0.622511 8 1 0 0.226174 -1.117030 1.481501 9 6 0 1.425203 -0.731047 -0.241240 10 1 0 1.995213 -1.180405 -1.060322 11 6 0 -2.124491 -0.668148 -0.429692 12 1 0 -2.671204 -1.267191 0.285978 13 1 0 -1.567804 -1.261768 -1.143836 14 6 0 -2.127181 0.659337 -0.430067 15 1 0 -1.572903 1.254806 -1.144546 16 1 0 -2.676316 1.256565 0.285268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094409 0.000000 3 C 1.335514 2.112065 0.000000 4 H 2.127288 2.479513 1.080010 0.000000 5 H 2.134125 3.097480 1.081211 1.804413 0.000000 6 C 2.490770 3.405177 3.010648 4.090085 2.809958 7 H 3.480635 4.289215 4.090085 5.169112 3.847794 8 H 2.799115 3.858651 2.809958 3.847794 2.234352 9 C 1.468234 2.162647 2.490769 3.480635 2.799114 10 H 2.162647 2.369727 3.405177 4.289215 3.858651 11 C 3.819420 4.558087 3.802583 4.514852 3.513553 12 H 4.587955 5.438057 4.458627 5.212264 3.934838 13 H 3.708058 4.321177 4.063082 4.862398 3.969342 14 C 3.555039 4.198634 3.234778 3.677316 3.062838 15 H 3.170745 3.564475 2.988900 3.261251 3.183793 16 H 4.164455 4.856782 3.504654 3.758111 3.138113 6 7 8 9 10 6 C 0.000000 7 H 1.080010 0.000000 8 H 1.081211 1.804413 0.000000 9 C 1.335514 2.127288 2.134125 0.000000 10 H 2.112065 2.479512 3.097480 1.094409 0.000000 11 C 3.234898 3.677609 3.062642 3.555249 4.199055 12 H 3.505028 3.758887 3.137933 4.164848 4.857521 13 H 2.988499 3.260826 3.183033 3.170873 3.564923 14 C 3.802882 4.515245 3.513951 3.819457 4.558070 15 H 4.063137 4.862385 3.969686 3.707859 4.320740 16 H 4.459236 5.213074 3.935654 4.588057 5.438071 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082723 1.806071 0.000000 14 C 1.327488 2.126075 2.124386 0.000000 15 H 2.124386 3.100506 2.516579 1.082722 0.000000 16 H 2.126075 2.523761 3.100506 1.081635 1.806071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0180414 2.2179671 1.6393276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4110694928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000311 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720001344827E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 0.000312122 0.000020329 0.000079420 2 1 0.000032267 -0.000004005 0.000032101 3 6 0.000133114 -0.000023151 -0.000094032 4 1 0.000011359 -0.000001610 -0.000005190 5 1 0.000006391 0.000003599 -0.000033702 6 6 0.000132847 0.000023833 -0.000094120 7 1 0.000011332 0.000001666 -0.000005194 8 1 0.000006399 -0.000003557 -0.000033736 9 6 0.000312152 -0.000019039 0.000079462 10 1 0.000032240 0.000004135 0.000032130 11 6 -0.000422831 -0.000221203 0.000020229 12 1 0.000090549 0.000149312 -0.000311332 13 1 -0.000163027 0.000146924 0.000312502 14 6 -0.000423629 0.000219328 0.000020078 15 1 -0.000162435 -0.000147462 0.000312615 16 1 0.000091152 -0.000149099 -0.000311230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423629 RMS 0.000162782 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 = 0.000000564 at pt 19 Maximum DWI gradient std dev = 0.334996469 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 8.88564 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434148 0.737212 -0.238626 2 1 0 2.009569 1.189354 -1.052396 3 6 0 0.804035 1.506860 0.652536 4 1 0 0.827325 2.586165 0.620768 5 1 0 0.218170 1.117302 1.473580 6 6 0 0.810610 -1.503730 0.652007 7 1 0 0.838648 -2.582912 0.619884 8 1 0 0.223000 -1.117024 1.473153 9 6 0 1.437376 -0.731024 -0.238869 10 1 0 2.014817 -1.180363 -1.052761 11 6 0 -2.140139 -0.668175 -0.428816 12 1 0 -2.719012 -1.267321 0.261219 13 1 0 -1.551417 -1.261579 -1.117318 14 6 0 -2.142825 0.659295 -0.429190 15 1 0 -1.556509 1.254690 -1.118027 16 1 0 -2.724117 1.256482 0.260509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 C 1.335504 2.112088 0.000000 4 H 2.127303 2.479568 1.080023 0.000000 5 H 2.134180 3.097557 1.081253 1.804416 0.000000 6 C 2.490753 3.405172 3.010598 4.090048 2.809943 7 H 3.480644 4.289238 4.090048 5.169089 3.847775 8 H 2.799153 3.858705 2.809943 3.847775 2.234331 9 C 1.468240 2.162657 2.490752 3.480643 2.799152 10 H 2.162657 2.369723 3.405172 4.289238 3.858705 11 C 3.845362 4.589046 3.816839 4.527493 3.516911 12 H 4.638613 5.488197 4.501230 5.249298 3.972818 13 H 3.698765 4.323415 4.042870 4.846080 3.937419 14 C 3.582893 4.232225 3.251536 3.692835 3.066693 15 H 3.159930 3.567280 2.961529 3.237113 3.144008 16 H 4.220183 4.912841 3.558684 3.809276 3.185587 6 7 8 9 10 6 C 0.000000 7 H 1.080023 0.000000 8 H 1.081253 1.804416 0.000000 9 C 1.335504 2.127303 2.134179 0.000000 10 H 2.112088 2.479568 3.097557 1.094424 0.000000 11 C 3.251654 3.693123 3.066492 3.583105 4.232647 12 H 3.559050 3.810035 3.185405 4.220575 4.913577 13 H 2.961136 3.236696 3.143246 3.160071 3.567743 14 C 3.817126 4.527874 3.517293 3.845393 4.589027 15 H 4.042914 4.846060 3.937751 3.698557 4.322975 16 H 4.501815 5.250085 3.973605 4.638705 5.488204 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.082939 1.806564 0.000000 14 C 1.327473 2.126148 2.124392 0.000000 15 H 2.124392 3.100688 2.516274 1.082939 0.000000 16 H 2.126148 2.523808 3.100688 1.081766 1.806563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288811 2.1909128 1.6227649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2592790720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216976656E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291523 0.000023571 0.000079404 2 1 0.000029135 -0.000004573 0.000034369 3 6 0.000114497 -0.000026710 -0.000105186 4 1 0.000009505 -0.000001796 -0.000005965 5 1 0.000006209 0.000004018 -0.000036683 6 6 0.000114246 0.000027307 -0.000105244 7 1 0.000009481 0.000001843 -0.000005967 8 1 0.000006223 -0.000003975 -0.000036708 9 6 0.000291568 -0.000022372 0.000079442 10 1 0.000029104 0.000004686 0.000034394 11 6 -0.000384835 -0.000262961 0.000031979 12 1 0.000145062 0.000178250 -0.000355299 13 1 -0.000211201 0.000174868 0.000357327 14 6 -0.000385784 0.000261260 0.000031828 15 1 -0.000210506 -0.000175588 0.000357475 16 1 0.000145774 -0.000177829 -0.000355166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385784 RMS 0.000173255 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 = 0.000000719 at pt 19 Maximum DWI gradient std dev = 0.421906874 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433779 0.737212 -0.238752 2 1 0 2.008891 1.189355 -1.052690 3 6 0 0.803985 1.506857 0.652589 4 1 0 0.827247 2.586163 0.620810 5 1 0 0.218455 1.117300 1.473824 6 6 0 0.810560 -1.503728 0.652060 7 1 0 0.838570 -2.582911 0.619925 8 1 0 0.223285 -1.117021 1.473396 9 6 0 1.437007 -0.731026 -0.238995 10 1 0 2.014139 -1.180367 -1.053055 11 6 0 -2.139746 -0.668175 -0.428752 12 1 0 -2.719586 -1.267313 0.259261 13 1 0 -1.550060 -1.261555 -1.115247 14 6 0 -2.142433 0.659297 -0.429126 15 1 0 -1.555151 1.254672 -1.115955 16 1 0 -2.724692 1.256472 0.258551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.127287 2.479507 1.080024 0.000000 5 H 2.134103 3.097439 1.081215 1.804389 0.000000 6 C 2.490735 3.405124 3.010593 4.090045 2.809924 7 H 3.480634 4.289206 4.090045 5.169086 3.847759 8 H 2.799094 3.858610 2.809924 3.847759 2.234326 9 C 1.468241 2.162641 2.490735 3.480634 2.799094 10 H 2.162641 2.369728 3.405124 4.289206 3.858610 11 C 3.844645 4.588127 3.816493 4.527178 3.516934 12 H 4.638597 5.487708 4.501809 5.249764 3.974120 13 H 3.696837 4.321690 4.041148 4.844627 3.935718 14 C 3.582123 4.231227 3.251130 3.692449 3.066720 15 H 3.157682 3.565203 2.959201 3.234972 3.141894 16 H 4.220168 4.912297 3.559427 3.809931 3.187219 6 7 8 9 10 6 C 0.000000 7 H 1.080024 0.000000 8 H 1.081215 1.804389 0.000000 9 C 1.335472 2.127287 2.134103 0.000000 10 H 2.112009 2.479507 3.097439 1.094387 0.000000 11 C 3.251248 3.692737 3.066520 3.582335 4.231649 12 H 3.559792 3.810689 3.187037 4.220560 4.913032 13 H 2.958809 3.234556 3.141132 3.157823 3.565666 14 C 3.816780 4.527560 3.517317 3.844676 4.588108 15 H 4.041193 4.844607 3.936051 3.696629 4.321250 16 H 4.502395 5.250551 3.974906 4.638689 5.487714 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082176 1.804743 0.000000 14 C 1.327474 2.125749 2.123991 0.000000 15 H 2.123991 3.099602 2.516232 1.082175 0.000000 16 H 2.125750 2.523790 3.099603 1.080992 1.804742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0290871 2.1916938 1.6231628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2706362819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719202030303E-01 A.U. after 9 cycles NFock= 8 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 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 0.000306222 0.000000781 0.000059461 2 1 0.000041716 0.000000066 0.000016367 3 6 0.000103693 -0.000000275 -0.000083815 4 1 0.000009880 0.000000012 -0.000006044 5 1 -0.000007341 0.000000011 -0.000018465 6 6 0.000103540 0.000000784 -0.000083851 7 1 0.000009864 0.000000036 -0.000006045 8 1 -0.000007358 -0.000000032 -0.000018474 9 6 0.000306188 0.000000524 0.000059478 10 1 0.000041717 0.000000106 0.000016374 11 6 -0.000388559 -0.000001191 0.000027877 12 1 -0.000103188 0.000000135 -0.000059140 13 1 0.000037621 0.000000862 0.000063747 14 6 -0.000388466 -0.000000532 0.000027912 15 1 0.000037640 -0.000000692 0.000063754 16 1 -0.000103171 -0.000000596 -0.000059135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388559 RMS 0.000109724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000124 Magnitude of corrector gradient = 0.0007617099 Magnitude of analytic gradient = 0.0007601913 Magnitude of difference = 0.0000049048 Angle between gradients (degrees)= 0.3512 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 63 Maximum DWI gradient std dev = 0.695036632 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 9.14693 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446065 0.737241 -0.236293 2 1 0 2.029088 1.189391 -1.044650 3 6 0 0.807862 1.506855 0.649109 4 1 0 0.831691 2.586175 0.617795 5 1 0 0.214384 1.117309 1.464729 6 6 0 0.814432 -1.503706 0.648579 7 1 0 0.843007 -2.582901 0.616911 8 1 0 0.219208 -1.117041 1.464299 9 6 0 1.449291 -0.731002 -0.236535 10 1 0 2.034335 -1.180319 -1.045012 11 6 0 -2.155050 -0.668201 -0.427583 12 1 0 -2.766540 -1.267457 0.233744 13 1 0 -1.533849 -1.261371 -1.087423 14 6 0 -2.157733 0.659255 -0.427955 15 1 0 -1.538932 1.254562 -1.088126 16 1 0 -2.771638 1.256406 0.233039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094439 0.000000 3 C 1.335495 2.112107 0.000000 4 H 2.127318 2.479615 1.080038 0.000000 5 H 2.134237 3.097633 1.081295 1.804421 0.000000 6 C 2.490743 3.405171 3.010568 4.090034 2.809961 7 H 3.480658 4.289261 4.090034 5.169089 3.847794 8 H 2.799206 3.858772 2.809961 3.847794 2.234355 9 C 1.468246 2.162666 2.490743 3.480658 2.799205 10 H 2.162666 2.369716 3.405170 4.289261 3.858771 11 C 3.870386 4.619354 3.830011 4.539208 3.518964 12 H 4.688900 5.537909 4.543752 5.286326 4.011027 13 H 3.687649 4.324649 4.020228 4.827750 3.902296 14 C 3.609733 4.265070 3.266994 3.707192 3.069040 15 H 3.146974 3.568880 2.930713 3.209862 3.100004 16 H 4.275374 4.968295 3.612293 3.860092 3.233069 6 7 8 9 10 6 C 0.000000 7 H 1.080038 0.000000 8 H 1.081295 1.804421 0.000000 9 C 1.335495 2.127318 2.134237 0.000000 10 H 2.112107 2.479614 3.097633 1.094439 0.000000 11 C 3.267112 3.707478 3.068840 3.609947 4.265493 12 H 3.612653 3.860834 3.232890 4.275766 4.969025 13 H 2.930333 3.209461 3.099246 3.147130 3.569357 14 C 3.830286 4.539577 3.519332 3.870410 4.619332 15 H 4.020262 4.827723 3.902618 3.687431 4.324204 16 H 4.544314 5.287087 4.011784 4.688980 5.537908 11 12 13 14 15 11 C 0.000000 12 H 1.081842 0.000000 13 H 1.083111 1.806944 0.000000 14 C 1.327459 2.126197 2.124366 0.000000 15 H 2.124367 3.100797 2.515938 1.083111 0.000000 16 H 2.126197 2.523868 3.100797 1.081842 1.806943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405971 2.1656933 1.6070458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1222651861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718453904691E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273941 0.000025670 0.000078813 2 1 0.000026333 -0.000004907 0.000035459 3 6 0.000103496 -0.000028944 -0.000110690 4 1 0.000008349 -0.000001898 -0.000006382 5 1 0.000006569 0.000004226 -0.000037943 6 6 0.000103273 0.000029483 -0.000110706 7 1 0.000008326 0.000001939 -0.000006382 8 1 0.000006588 -0.000004178 -0.000037953 9 6 0.000273989 -0.000024542 0.000078837 10 1 0.000026299 0.000005005 0.000035472 11 6 -0.000357449 -0.000286795 0.000038713 12 1 0.000187097 0.000194921 -0.000373326 13 1 -0.000248479 0.000190504 0.000375245 14 6 -0.000358460 0.000285222 0.000038576 15 1 -0.000247737 -0.000191387 0.000375427 16 1 0.000187863 -0.000194318 -0.000373162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375427 RMS 0.000179344 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 = 0.000000887 at pt 24 Maximum DWI gradient std dev = 0.463545283 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445622 0.737240 -0.236453 2 1 0 2.028264 1.189392 -1.045030 3 6 0 0.807818 1.506852 0.649186 4 1 0 0.831616 2.586174 0.617857 5 1 0 0.214750 1.117307 1.465052 6 6 0 0.814388 -1.503704 0.648656 7 1 0 0.842932 -2.582900 0.616972 8 1 0 0.219574 -1.117038 1.464622 9 6 0 1.448848 -0.731004 -0.236695 10 1 0 2.033510 -1.180324 -1.045393 11 6 0 -2.154594 -0.668201 -0.427511 12 1 0 -2.767033 -1.267447 0.231562 13 1 0 -1.532453 -1.261345 -1.085119 14 6 0 -2.157277 0.659257 -0.427883 15 1 0 -1.537535 1.254542 -1.085822 16 1 0 -2.772131 1.256393 0.230856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335459 2.112022 0.000000 4 H 2.127299 2.479548 1.080038 0.000000 5 H 2.134155 3.097506 1.081256 1.804393 0.000000 6 C 2.490724 3.405119 3.010564 4.090030 2.809941 7 H 3.480647 4.289225 4.090030 5.169087 3.847777 8 H 2.799142 3.858670 2.809941 3.847777 2.234351 9 C 1.468248 2.162648 2.490724 3.480647 2.799142 10 H 2.162648 2.369721 3.405118 4.289225 3.858670 11 C 3.869538 4.618255 3.829624 4.538855 3.519037 12 H 4.688739 5.537203 4.544305 5.286766 4.012428 13 H 3.685581 4.322779 4.018407 4.826215 3.900522 14 C 3.608823 4.263879 3.266540 3.706759 3.069124 15 H 3.144560 3.566627 2.928241 3.207592 3.097788 16 H 4.275200 4.967511 3.612999 3.860710 3.234817 6 7 8 9 10 6 C 0.000000 7 H 1.080038 0.000000 8 H 1.081256 1.804393 0.000000 9 C 1.335459 2.127299 2.134155 0.000000 10 H 2.112022 2.479548 3.097506 1.094399 0.000000 11 C 3.266658 3.707045 3.068925 3.609038 4.264302 12 H 3.613358 3.861451 3.234638 4.275592 4.968241 13 H 2.927861 3.207191 3.097031 3.144716 3.567105 14 C 3.829899 4.539224 3.519406 3.869563 4.618232 15 H 4.018442 4.826188 3.900845 3.685362 4.322334 16 H 4.544866 5.287527 4.013185 4.688818 5.537200 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082279 1.804958 0.000000 14 C 1.327460 2.125760 2.123929 0.000000 15 H 2.123929 3.099612 2.515892 1.082279 0.000000 16 H 2.125761 2.523845 3.099612 1.080997 1.804957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0407787 2.1665778 1.6075072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1348925809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718436331537E-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 0.000290489 0.000000787 0.000057016 2 1 0.000040012 0.000000053 0.000016143 3 6 0.000091286 -0.000000064 -0.000086910 4 1 0.000008724 0.000000030 -0.000006402 5 1 -0.000007890 0.000000063 -0.000018617 6 6 0.000091179 0.000000520 -0.000086911 7 1 0.000008710 0.000000012 -0.000006401 8 1 -0.000007897 -0.000000086 -0.000018619 9 6 0.000290441 0.000000443 0.000057027 10 1 0.000040007 0.000000111 0.000016147 11 6 -0.000361541 -0.000001324 0.000033329 12 1 -0.000098684 0.000000284 -0.000063387 13 1 0.000037618 0.000001019 0.000068766 14 6 -0.000361431 -0.000000275 0.000033412 15 1 0.000037641 -0.000000844 0.000068781 16 1 -0.000098664 -0.000000730 -0.000063374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361541 RMS 0.000103596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000176 Magnitude of corrector gradient = 0.0007199675 Magnitude of analytic gradient = 0.0007177373 Magnitude of difference = 0.0000064401 Angle between gradients (degrees)= 0.4815 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 90 Maximum DWI gradient std dev = 0.767775730 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 9.40826 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457764 0.737269 -0.233984 2 1 0 2.048344 1.189426 -1.036851 3 6 0 0.811469 1.506859 0.645536 4 1 0 0.835798 2.586196 0.614640 5 1 0 0.210473 1.117338 1.455699 6 6 0 0.818036 -1.503692 0.645008 7 1 0 0.847106 -2.582902 0.613757 8 1 0 0.215297 -1.117081 1.455270 9 6 0 1.460988 -0.730982 -0.234225 10 1 0 2.053586 -1.180276 -1.037213 11 6 0 -2.169539 -0.668226 -0.426182 12 1 0 -2.813164 -1.267594 0.203908 13 1 0 -1.516364 -1.261153 -1.054891 14 6 0 -2.172217 0.659216 -0.426549 15 1 0 -1.521436 1.254426 -1.055584 16 1 0 -2.818253 1.256331 0.203211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094453 0.000000 3 C 1.335485 2.112120 0.000000 4 H 2.127330 2.479648 1.080053 0.000000 5 H 2.134295 3.097704 1.081336 1.804427 0.000000 6 C 2.490740 3.405171 3.010558 4.090039 2.810009 7 H 3.480675 4.289281 4.090039 5.169110 3.847849 8 H 2.799271 3.858847 2.810009 3.847849 2.234424 9 C 1.468254 2.162674 2.490740 3.480675 2.799270 10 H 2.162674 2.369707 3.405171 4.289281 3.858847 11 C 3.894828 4.649122 3.842654 4.550453 3.520535 12 H 4.738359 5.586653 4.585912 5.323093 4.049353 13 H 3.676006 4.325831 3.996518 4.808544 3.865520 14 C 3.635922 4.297293 3.281806 3.720951 3.070821 15 H 3.133386 3.570421 2.898272 3.181165 3.053661 16 H 4.329536 5.022549 3.665147 3.910230 3.280431 6 7 8 9 10 6 C 0.000000 7 H 1.080053 0.000000 8 H 1.081336 1.804427 0.000000 9 C 1.335485 2.127330 2.134294 0.000000 10 H 2.112120 2.479648 3.097704 1.094453 0.000000 11 C 3.281928 3.721237 3.070631 3.636140 4.297714 12 H 3.665504 3.910958 3.280265 4.329929 5.023272 13 H 2.897913 3.180785 3.052919 3.133560 3.570910 14 C 3.842917 4.550810 3.520894 3.894844 4.649091 15 H 3.996543 4.808511 3.865835 3.675775 4.325378 16 H 4.586449 5.323826 4.050082 4.738424 5.586638 11 12 13 14 15 11 C 0.000000 12 H 1.081900 0.000000 13 H 1.083271 1.807293 0.000000 14 C 1.327445 2.126237 2.124329 0.000000 15 H 2.124329 3.100882 2.515584 1.083271 0.000000 16 H 2.126237 2.523930 3.100881 1.081900 1.807292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528557 2.1416387 1.5918729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9944606635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717714478779E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258568 0.000026003 0.000076842 2 1 0.000024053 -0.000004903 0.000034895 3 6 0.000098788 -0.000029161 -0.000109705 4 1 0.000007801 -0.000001861 -0.000006413 5 1 0.000007112 0.000004144 -0.000037019 6 6 0.000098606 0.000029659 -0.000109666 7 1 0.000007780 0.000001898 -0.000006413 8 1 0.000007131 -0.000004088 -0.000037000 9 6 0.000258606 -0.000024925 0.000076836 10 1 0.000024020 0.000004984 0.000034885 11 6 -0.000338637 -0.000304331 0.000040398 12 1 0.000227131 0.000207458 -0.000380043 13 1 -0.000284988 0.000201825 0.000380874 14 6 -0.000339669 0.000302848 0.000040280 15 1 -0.000284226 -0.000202887 0.000381093 16 1 0.000227924 -0.000206662 -0.000379843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381093 RMS 0.000184203 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 = 0.000000963 at pt 26 Maximum DWI gradient std dev = 0.513223740 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457261 0.737269 -0.234171 2 1 0 2.047402 1.189427 -1.037306 3 6 0 0.811428 1.506856 0.645636 4 1 0 0.835723 2.586195 0.614720 5 1 0 0.210903 1.117337 1.456096 6 6 0 0.817995 -1.503690 0.645107 7 1 0 0.847032 -2.582901 0.613837 8 1 0 0.215727 -1.117079 1.455667 9 6 0 1.460485 -0.730983 -0.234412 10 1 0 2.052644 -1.180280 -1.037669 11 6 0 -2.169030 -0.668225 -0.426106 12 1 0 -2.813578 -1.267582 0.201505 13 1 0 -1.514947 -1.261128 -1.052370 14 6 0 -2.171708 0.659218 -0.426473 15 1 0 -1.520019 1.254407 -1.053064 16 1 0 -2.818667 1.256317 0.200807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.127311 2.479580 1.080054 0.000000 5 H 2.134212 3.097577 1.081296 1.804399 0.000000 6 C 2.490721 3.405119 3.010554 4.090037 2.809991 7 H 3.480665 4.289245 4.090036 5.169109 3.847834 8 H 2.799208 3.858746 2.809991 3.847834 2.234422 9 C 1.468256 2.162657 2.490720 3.480665 2.799208 10 H 2.162657 2.369713 3.405119 4.289245 3.858746 11 C 3.893872 4.647875 3.842232 4.550067 3.520653 12 H 4.738070 5.585757 4.586440 5.323509 4.050842 13 H 3.673835 4.323862 3.994619 4.806946 3.863684 14 C 3.634898 4.295943 3.281312 3.720479 3.070956 15 H 3.130849 3.568048 2.895679 3.178787 3.051354 16 H 4.329224 5.021557 3.665820 3.910814 3.282280 6 7 8 9 10 6 C 0.000000 7 H 1.080054 0.000000 8 H 1.081297 1.804400 0.000000 9 C 1.335449 2.127311 2.134212 0.000000 10 H 2.112034 2.479580 3.097577 1.094413 0.000000 11 C 3.281435 3.720765 3.070767 3.635116 4.296364 12 H 3.666177 3.911541 3.282113 4.329617 5.022280 13 H 2.895321 3.178408 3.050613 3.131023 3.568538 14 C 3.842496 4.550425 3.521013 3.893889 4.647845 15 H 3.994645 4.806914 3.864000 3.673604 4.323408 16 H 4.586977 5.324241 4.051572 4.738135 5.585741 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082388 1.805183 0.000000 14 C 1.327446 2.125773 2.123866 0.000000 15 H 2.123866 3.099623 2.515540 1.082388 0.000000 16 H 2.125774 2.523905 3.099624 1.081002 1.805182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0530092 2.1426020 1.5923841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0080485046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717694867074E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000275790 0.000000795 0.000054780 2 1 0.000037901 0.000000042 0.000015563 3 6 0.000086397 0.000000119 -0.000084973 4 1 0.000008180 0.000000047 -0.000006362 5 1 -0.000007317 0.000000115 -0.000017972 6 6 0.000086341 0.000000314 -0.000084930 7 1 0.000008166 -0.000000007 -0.000006358 8 1 -0.000007310 -0.000000135 -0.000017963 9 6 0.000275717 0.000000365 0.000054776 10 1 0.000037884 0.000000112 0.000015558 11 6 -0.000342971 -0.000001514 0.000033590 12 1 -0.000092219 0.000000474 -0.000065801 13 1 0.000034223 0.000001165 0.000071060 14 6 -0.000342836 0.000000002 0.000033727 15 1 0.000034250 -0.000001001 0.000071084 16 1 -0.000092195 -0.000000895 -0.000065779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342971 RMS 0.000098668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000233 Magnitude of corrector gradient = 0.0006865107 Magnitude of analytic gradient = 0.0006835953 Magnitude of difference = 0.0000079919 Angle between gradients (degrees)= 0.6224 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001146 at pt 92 Maximum DWI gradient std dev = 0.823349226 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 9.66956 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469355 0.737298 -0.231672 2 1 0 2.067261 1.189460 -1.029114 3 6 0 0.815171 1.506870 0.641995 4 1 0 0.839950 2.586225 0.611467 5 1 0 0.206940 1.117389 1.446809 6 6 0 0.821736 -1.503685 0.641469 7 1 0 0.851251 -2.582911 0.610586 8 1 0 0.211772 -1.117142 1.446388 9 6 0 1.472575 -0.730962 -0.231915 10 1 0 2.072490 -1.180233 -1.029482 11 6 0 -2.184022 -0.668251 -0.424809 12 1 0 -2.858298 -1.267726 0.172281 13 1 0 -1.500387 -1.260941 -1.020700 14 6 0 -2.186693 0.659177 -0.425169 15 1 0 -1.505446 1.254291 -1.021379 16 1 0 -2.863376 1.256258 0.171597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.335474 2.112128 0.000000 4 H 2.127338 2.479668 1.080071 0.000000 5 H 2.134353 3.097771 1.081373 1.804433 0.000000 6 C 2.490742 3.405175 3.010563 4.090061 2.810085 7 H 3.480695 4.289298 4.090061 5.169148 3.847938 8 H 2.799348 3.858933 2.810085 3.847938 2.234536 9 C 1.468264 2.162684 2.490741 3.480695 2.799348 10 H 2.162683 2.369699 3.405174 4.289298 3.858933 11 C 3.919188 4.678641 3.855435 4.561785 3.522522 12 H 4.786636 5.634026 4.627461 5.359371 4.087650 13 H 3.665364 4.328123 3.973304 4.789763 3.828841 14 C 3.661999 4.329212 3.296758 3.734795 3.073067 15 H 3.120955 3.573303 2.866334 3.152953 3.007152 16 H 4.382294 5.075170 3.716959 3.959409 3.327505 6 7 8 9 10 6 C 0.000000 7 H 1.080070 0.000000 8 H 1.081373 1.804433 0.000000 9 C 1.335474 2.127337 2.134352 0.000000 10 H 2.112128 2.479667 3.097771 1.094466 0.000000 11 C 3.296889 3.735083 3.072900 3.662219 4.329625 12 H 3.717320 3.960123 3.327365 4.382688 5.075881 13 H 2.866005 3.152602 3.006442 3.121148 3.573800 14 C 3.855689 4.562129 3.522878 3.919194 4.678597 15 H 3.973320 4.789723 3.829152 3.665118 4.327655 16 H 4.627971 5.360073 4.088356 4.786683 5.633991 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.083386 1.807532 0.000000 14 C 1.327430 2.126254 2.124271 0.000000 15 H 2.124271 3.100904 2.515237 1.083386 0.000000 16 H 2.126254 2.523989 3.100903 1.081913 1.807531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652863 2.1179551 1.5768742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8692741385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717004980786E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243823 0.000025030 0.000073565 2 1 0.000021976 -0.000004651 0.000032981 3 6 0.000099195 -0.000027921 -0.000102706 4 1 0.000007737 -0.000001747 -0.000006069 5 1 0.000007907 0.000003851 -0.000034363 6 6 0.000099061 0.000028390 -0.000102600 7 1 0.000007717 0.000001780 -0.000006070 8 1 0.000007920 -0.000003785 -0.000034304 9 6 0.000243830 -0.000023987 0.000073509 10 1 0.000021948 0.000004713 0.000032933 11 6 -0.000325812 -0.000306440 0.000037151 12 1 0.000253058 0.000209448 -0.000366338 13 1 -0.000308062 0.000202690 0.000365553 14 6 -0.000326799 0.000305018 0.000037063 15 1 -0.000307329 -0.000203892 0.000365800 16 1 0.000253829 -0.000208499 -0.000366106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366338 RMS 0.000182874 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 = 0.554137853 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468816 0.737298 -0.231881 2 1 0 2.066250 1.189461 -1.029624 3 6 0 0.815128 1.506869 0.642106 4 1 0 0.839871 2.586225 0.611555 5 1 0 0.207403 1.117390 1.447255 6 6 0 0.821693 -1.503684 0.641580 7 1 0 0.851172 -2.582911 0.610673 8 1 0 0.212235 -1.117141 1.446834 9 6 0 1.472036 -0.730964 -0.232123 10 1 0 2.071480 -1.180238 -1.029992 11 6 0 -2.183476 -0.668250 -0.424724 12 1 0 -2.858659 -1.267713 0.169708 13 1 0 -1.498957 -1.260918 -1.018003 14 6 0 -2.186147 0.659179 -0.425084 15 1 0 -1.504015 1.254275 -1.018682 16 1 0 -2.863737 1.256243 0.169023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112046 0.000000 4 H 2.127319 2.479602 1.080072 0.000000 5 H 2.134275 3.097650 1.081336 1.804407 0.000000 6 C 2.490724 3.405125 3.010561 4.090060 2.810070 7 H 3.480685 4.289263 4.090060 5.169148 3.847926 8 H 2.799289 3.858837 2.810070 3.847926 2.234536 9 C 1.468265 2.162667 2.490723 3.480685 2.799289 10 H 2.162667 2.369704 3.405124 4.289263 3.858837 11 C 3.918162 4.677303 3.854983 4.561371 3.522658 12 H 4.786270 5.633013 4.627978 5.359775 4.089203 13 H 3.663131 4.326106 3.971346 4.788119 3.826945 14 C 3.660899 4.327765 3.296229 3.734289 3.073222 15 H 3.118340 3.570870 2.863642 3.150486 3.004751 16 H 4.381899 5.074050 3.717615 3.959974 3.329423 6 7 8 9 10 6 C 0.000000 7 H 1.080072 0.000000 8 H 1.081336 1.804408 0.000000 9 C 1.335440 2.127319 2.134274 0.000000 10 H 2.112046 2.479601 3.097650 1.094428 0.000000 11 C 3.296361 3.734577 3.073055 3.661120 4.328179 12 H 3.717975 3.960688 3.329282 4.382293 5.074761 13 H 2.863313 3.150136 3.004042 3.118534 3.571368 14 C 3.855237 4.561716 3.523014 3.918167 4.677259 15 H 3.971363 4.788079 3.827257 3.662885 4.325638 16 H 4.628488 5.360477 4.089909 4.786317 5.632978 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082498 1.805406 0.000000 14 C 1.327432 2.125785 2.123807 0.000000 15 H 2.123807 3.099638 2.515198 1.082498 0.000000 16 H 2.125785 2.523962 3.099638 1.081007 1.805406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654166 2.1189653 1.5774164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8833221201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716985245533E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260812 0.000000790 0.000052353 2 1 0.000035293 0.000000034 0.000014573 3 6 0.000087531 0.000000257 -0.000078139 4 1 0.000008123 0.000000059 -0.000005929 5 1 -0.000005781 0.000000156 -0.000016531 6 6 0.000087531 0.000000179 -0.000078046 7 1 0.000008108 -0.000000019 -0.000005926 8 1 -0.000005756 -0.000000170 -0.000016508 9 6 0.000260699 0.000000302 0.000052320 10 1 0.000035260 0.000000108 0.000014556 11 6 -0.000330136 -0.000001734 0.000029150 12 1 -0.000083926 0.000000678 -0.000065640 13 1 0.000028047 0.000001273 0.000070002 14 6 -0.000329984 0.000000283 0.000029340 15 1 0.000028078 -0.000001134 0.000070035 16 1 -0.000083898 -0.000001064 -0.000065609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330136 RMS 0.000094250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000275 Magnitude of corrector gradient = 0.0006563221 Magnitude of analytic gradient = 0.0006529831 Magnitude of difference = 0.0000091089 Angle between gradients (degrees)= 0.7417 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001217 at pt 96 Maximum DWI gradient std dev = 0.857034390 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.93080 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480929 0.737328 -0.229352 2 1 0 2.085744 1.189495 -1.021580 3 6 0 0.819258 1.506888 0.638652 4 1 0 0.844429 2.586261 0.608437 5 1 0 0.204257 1.117459 1.438374 6 6 0 0.825824 -1.503683 0.638131 7 1 0 0.855722 -2.582925 0.607556 8 1 0 0.209109 -1.117217 1.437970 9 6 0 1.484143 -0.730943 -0.229597 10 1 0 2.090950 -1.180194 -1.021961 11 6 0 -2.198871 -0.668276 -0.423639 12 1 0 -2.901600 -1.267849 0.139534 13 1 0 -1.487003 -1.260749 -0.985866 14 6 0 -2.201535 0.659137 -0.423990 15 1 0 -1.492046 1.254166 -0.986525 16 1 0 -2.906664 1.256182 0.138868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.335463 2.112131 0.000000 4 H 2.127340 2.479672 1.080089 0.000000 5 H 2.134409 3.097831 1.081405 1.804437 0.000000 6 C 2.490747 3.405179 3.010578 4.090093 2.810181 7 H 3.480715 4.289311 4.090093 5.169198 3.848052 8 H 2.799433 3.859024 2.810181 3.848052 2.234682 9 C 1.468275 2.162694 2.490746 3.480715 2.799433 10 H 2.162694 2.369694 3.405179 4.289311 3.859024 11 C 3.943907 4.708161 3.868967 4.573715 3.525758 12 H 4.833568 5.679818 4.668305 5.395069 4.125898 13 H 3.656945 4.332377 3.951925 4.772511 3.793834 14 C 3.688433 4.361096 3.312564 3.749347 3.076734 15 H 3.111112 3.578547 2.836758 3.126899 2.962477 16 H 4.433483 5.125937 3.767643 4.007531 3.374284 6 7 8 9 10 6 C 0.000000 7 H 1.080089 0.000000 8 H 1.081405 1.804437 0.000000 9 C 1.335463 2.127339 2.134408 0.000000 10 H 2.112131 2.479671 3.097831 1.094478 0.000000 11 C 3.312709 3.749637 3.076606 3.688655 4.361492 12 H 3.768011 4.008234 3.374187 4.433877 5.126628 13 H 2.836468 3.126580 2.961820 3.111325 3.579042 14 C 3.869211 4.574043 3.526122 3.943898 4.708093 15 H 3.951931 4.772460 3.794149 3.656679 4.331885 16 H 4.668789 5.395735 4.126589 4.833593 5.679753 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083457 1.807667 0.000000 14 C 1.327417 2.126247 2.124199 0.000000 15 H 2.124200 3.100873 2.514920 1.083457 0.000000 16 H 2.126247 2.524037 3.100872 1.081886 1.807666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0775032 2.0939751 1.5617394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7405395293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716335364102E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228728 0.000022773 0.000068661 2 1 0.000020102 -0.000004166 0.000029777 3 6 0.000102688 -0.000025287 -0.000090464 4 1 0.000007993 -0.000001562 -0.000005394 5 1 0.000008683 0.000003371 -0.000030224 6 6 0.000102601 0.000025732 -0.000090288 7 1 0.000007974 0.000001594 -0.000005400 8 1 0.000008684 -0.000003292 -0.000030113 9 6 0.000228690 -0.000021752 0.000068536 10 1 0.000020085 0.000004206 0.000029678 11 6 -0.000315924 -0.000295442 0.000029815 12 1 0.000264295 0.000202352 -0.000336953 13 1 -0.000316722 0.000194800 0.000334526 14 6 -0.000316828 0.000294063 0.000029759 15 1 -0.000316053 -0.000196088 0.000334784 16 1 0.000265005 -0.000201303 -0.000336700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336953 RMS 0.000175789 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 = 0.000000874 at pt 26 Maximum DWI gradient std dev = 0.580840876 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480387 0.737328 -0.229570 2 1 0 2.084734 1.189495 -1.022108 3 6 0 0.819207 1.506888 0.638761 4 1 0 0.844342 2.586262 0.608518 5 1 0 0.204711 1.117462 1.438828 6 6 0 0.825774 -1.503683 0.638240 7 1 0 0.855635 -2.582926 0.607637 8 1 0 0.209562 -1.117219 1.438424 9 6 0 1.483600 -0.730945 -0.229814 10 1 0 2.089941 -1.180198 -1.022489 11 6 0 -2.198315 -0.668276 -0.423542 12 1 0 -2.901921 -1.267836 0.136865 13 1 0 -1.485597 -1.260730 -0.983057 14 6 0 -2.200979 0.659139 -0.423893 15 1 0 -1.490640 1.254154 -0.983717 16 1 0 -2.906985 1.256167 0.136198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.127322 2.479611 1.080090 0.000000 5 H 2.134339 3.097722 1.081372 1.804415 0.000000 6 C 2.490731 3.405135 3.010578 4.090094 2.810171 7 H 3.480706 4.289279 4.090094 5.169200 3.848046 8 H 2.799382 3.858940 2.810171 3.848046 2.234686 9 C 1.468276 2.162679 2.490730 3.480706 2.799382 10 H 2.162679 2.369698 3.405134 4.289279 3.858939 11 C 3.942866 4.706815 3.868496 4.573283 3.525878 12 H 4.833174 5.678769 4.668810 5.395462 4.127459 13 H 3.654728 4.330403 3.949952 4.770856 3.791895 14 C 3.687320 4.359641 3.312014 3.748820 3.076871 15 H 3.108512 3.576165 2.834026 3.124398 2.960004 16 H 4.433059 5.124781 3.768280 4.008078 3.376201 6 7 8 9 10 6 C 0.000000 7 H 1.080090 0.000000 8 H 1.081372 1.804416 0.000000 9 C 1.335432 2.127322 2.134339 0.000000 10 H 2.112056 2.479610 3.097722 1.094445 0.000000 11 C 3.312159 3.749110 3.076741 3.687541 4.360039 12 H 3.768648 4.008780 3.376102 4.433453 5.125472 13 H 2.833736 3.124080 2.959346 3.108726 3.576662 14 C 3.868741 4.573612 3.526241 3.942857 4.706747 15 H 3.949959 4.770807 3.792211 3.654462 4.329911 16 H 4.669294 5.396128 4.128149 4.833200 5.678705 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082602 1.805616 0.000000 14 C 1.327418 2.125794 2.123755 0.000000 15 H 2.123755 3.099653 2.514889 1.082602 0.000000 16 H 2.125795 2.524009 3.099653 1.081013 1.805615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0776234 2.0949845 1.5622841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7544685999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716317176332E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244538 0.000000757 0.000049359 2 1 0.000032200 0.000000032 0.000013183 3 6 0.000092565 0.000000336 -0.000067254 4 1 0.000008388 0.000000064 -0.000005163 5 1 -0.000003568 0.000000178 -0.000014418 6 6 0.000092618 0.000000119 -0.000067113 7 1 0.000008370 -0.000000022 -0.000005162 8 1 -0.000003523 -0.000000182 -0.000014379 9 6 0.000244370 0.000000263 0.000049282 10 1 0.000032147 0.000000097 0.000013149 11 6 -0.000319985 -0.000001886 0.000021172 12 1 -0.000074464 0.000000826 -0.000062720 13 1 0.000020285 0.000001294 0.000065653 14 6 -0.000319825 0.000000483 0.000021402 15 1 0.000020317 -0.000001188 0.000065692 16 1 -0.000074433 -0.000001170 -0.000062683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319985 RMS 0.000089861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006258445 Magnitude of analytic gradient = 0.0006225731 Magnitude of difference = 0.0000093423 Angle between gradients (degrees)= 0.8032 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 = 0.873303267 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 10.19196 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492544 0.737358 -0.227025 2 1 0 2.103698 1.189531 -1.014385 3 6 0 0.823960 1.506908 0.635656 4 1 0 0.849462 2.586299 0.605693 5 1 0 0.202801 1.117543 1.430669 6 6 0 0.830530 -1.503680 0.635143 7 1 0 0.860743 -2.582939 0.604812 8 1 0 0.207685 -1.117300 1.430294 9 6 0 1.495747 -0.730925 -0.227275 10 1 0 2.108865 -1.180158 -1.014791 11 6 0 -2.214371 -0.668304 -0.422817 12 1 0 -2.942851 -1.267959 0.106410 13 1 0 -1.476984 -1.260588 -0.951400 14 6 0 -2.217026 0.659097 -0.423157 15 1 0 -1.482012 1.254058 -0.952038 16 1 0 -2.947901 1.256102 0.105766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094489 0.000000 3 C 1.335450 2.112130 0.000000 4 H 2.127335 2.479662 1.080108 0.000000 5 H 2.134461 3.097884 1.081430 1.804439 0.000000 6 C 2.490752 3.405185 3.010596 4.090129 2.810288 7 H 3.480732 4.289320 4.090129 5.169250 3.848181 8 H 2.799522 3.859118 2.810288 3.848180 2.234848 9 C 1.468287 2.162706 2.490752 3.480732 2.799522 10 H 2.162706 2.369695 3.405184 4.289320 3.859118 11 C 3.969312 4.737850 3.883731 4.586648 3.530917 12 H 4.879058 5.723906 4.708382 5.430122 4.164062 13 H 3.651658 4.339163 3.933463 4.757670 3.761840 14 C 3.715576 4.393128 3.329785 3.765101 3.082597 15 H 3.104932 3.586833 2.811087 3.104378 2.921390 16 H 4.483011 5.174729 3.817148 4.054542 3.420743 6 7 8 9 10 6 C 0.000000 7 H 1.080107 0.000000 8 H 1.081430 1.804440 0.000000 9 C 1.335450 2.127335 2.134461 0.000000 10 H 2.112129 2.479661 3.097883 1.094489 0.000000 11 C 3.329949 3.765392 3.082528 3.715795 4.393495 12 H 3.817530 4.055232 3.420709 4.483403 5.175388 13 H 2.810843 3.104090 2.920807 3.105162 3.587312 14 C 3.883968 4.586957 3.531302 3.969284 4.737745 15 H 3.933461 4.757607 3.762170 3.651368 4.338634 16 H 4.708841 5.430750 4.164750 4.879057 5.723801 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.083485 1.807701 0.000000 14 C 1.327403 2.126219 2.124122 0.000000 15 H 2.124123 3.100795 2.514651 1.083485 0.000000 16 H 2.126218 2.524067 3.100794 1.081828 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): 4.0891434 2.0692281 1.5462549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6033591310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715714061233E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212480 0.000019578 0.000062196 2 1 0.000018357 -0.000003525 0.000025659 3 6 0.000106806 -0.000021675 -0.000074839 4 1 0.000008354 -0.000001339 -0.000004496 5 1 0.000009240 0.000002783 -0.000025213 6 6 0.000106765 0.000022096 -0.000074598 7 1 0.000008335 0.000001369 -0.000004507 8 1 0.000009225 -0.000002690 -0.000025046 9 6 0.000212377 -0.000018580 0.000061986 10 1 0.000018351 0.000003542 0.000025499 11 6 -0.000305537 -0.000273267 0.000020054 12 1 0.000260198 0.000187371 -0.000296627 13 1 -0.000310009 0.000179617 0.000293020 14 6 -0.000306346 0.000271929 0.000020025 15 1 -0.000309421 -0.000180914 0.000293264 16 1 0.000260824 -0.000186296 -0.000296376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310009 RMS 0.000163552 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.588264369 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492028 0.737358 -0.227240 2 1 0 2.102749 1.189530 -1.014897 3 6 0 0.823900 1.506909 0.635750 4 1 0 0.849366 2.586301 0.605757 5 1 0 0.203211 1.117548 1.431096 6 6 0 0.830470 -1.503681 0.635237 7 1 0 0.860648 -2.582941 0.604876 8 1 0 0.208094 -1.117304 1.430720 9 6 0 1.495232 -0.730927 -0.227490 10 1 0 2.107919 -1.180162 -1.015302 11 6 0 -2.213830 -0.668303 -0.422708 12 1 0 -2.943150 -1.267947 0.103717 13 1 0 -1.475632 -1.260574 -0.948548 14 6 0 -2.216486 0.659098 -0.423048 15 1 0 -1.480660 1.254050 -0.949185 16 1 0 -2.948199 1.256088 0.103073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.127320 2.479608 1.080109 0.000000 5 H 2.134402 3.097791 1.081403 1.804422 0.000000 6 C 2.490739 3.405147 3.010598 4.090132 2.810283 7 H 3.480725 4.289292 4.090132 5.169255 3.848180 8 H 2.799480 3.859047 2.810283 3.848179 2.234857 9 C 1.468288 2.162693 2.490739 3.480724 2.799479 10 H 2.162693 2.369698 3.405147 4.289292 3.859047 11 C 3.968309 4.736570 3.883257 4.586214 3.530997 12 H 4.878687 5.722900 4.708880 5.430510 4.165586 13 H 3.649524 4.337307 3.931515 4.756041 3.759878 14 C 3.714505 4.391747 3.329232 3.764571 3.082687 15 H 3.102427 3.584593 2.808372 3.101896 2.918868 16 H 4.482612 5.173622 3.817773 4.055078 3.422605 6 7 8 9 10 6 C 0.000000 7 H 1.080109 0.000000 8 H 1.081403 1.804422 0.000000 9 C 1.335424 2.127320 2.134402 0.000000 10 H 2.112065 2.479607 3.097791 1.094461 0.000000 11 C 3.329395 3.764862 3.082615 3.714724 4.392116 12 H 3.818153 4.055767 3.422567 4.483004 5.174283 13 H 2.808128 3.101610 2.918283 3.102658 3.585075 14 C 3.883494 4.586524 3.531380 3.968282 4.736467 15 H 3.931514 4.755978 3.760207 3.649235 4.336780 16 H 4.709338 5.431139 4.166272 4.878687 5.722797 11 12 13 14 15 11 C 0.000000 12 H 1.081020 0.000000 13 H 1.082695 1.805803 0.000000 14 C 1.327404 2.125800 2.123713 0.000000 15 H 2.123713 3.099669 2.514629 1.082695 0.000000 16 H 2.125800 2.524040 3.099669 1.081020 1.805802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0892663 2.0701917 1.5467750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6166368467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715698592973E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226361 0.000000697 0.000045557 2 1 0.000028739 0.000000034 0.000011491 3 6 0.000098771 0.000000342 -0.000053983 4 1 0.000008762 0.000000061 -0.000004184 5 1 -0.000001086 0.000000179 -0.000011901 6 6 0.000098867 0.000000138 -0.000053800 7 1 0.000008739 -0.000000018 -0.000004187 8 1 -0.000001020 -0.000000172 -0.000011843 9 6 0.000226125 0.000000245 0.000045424 10 1 0.000028664 0.000000079 0.000011439 11 6 -0.000309227 -0.000001947 0.000011527 12 1 -0.000064735 0.000000898 -0.000057663 13 1 0.000012401 0.000001236 0.000058969 14 6 -0.000309083 0.000000591 0.000011769 15 1 0.000012430 -0.000001165 0.000059009 16 1 -0.000064707 -0.000001198 -0.000057624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309227 RMS 0.000085142 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 = 0.0005926613 Magnitude of analytic gradient = 0.0005898802 Magnitude of difference = 0.0000087802 Angle between gradients (degrees)= 0.8070 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001015 at pt 96 Maximum DWI gradient std dev = 0.868883428 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 10.45306 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504185 0.737389 -0.224715 2 1 0 2.120987 1.189569 -1.007669 3 6 0 0.829405 1.506928 0.633116 4 1 0 0.855175 2.586336 0.603348 5 1 0 0.202807 1.117632 1.423910 6 6 0 0.835982 -1.503673 0.632614 7 1 0 0.866440 -2.582949 0.602463 8 1 0 0.207742 -1.117382 1.423578 9 6 0 1.507373 -0.730907 -0.224975 10 1 0 2.126096 -1.180128 -1.008116 11 6 0 -2.230634 -0.668333 -0.422433 12 1 0 -2.982022 -1.268056 0.073493 13 1 0 -1.470567 -1.260462 -0.918032 14 6 0 -2.233283 0.659055 -0.422759 15 1 0 -1.475581 1.253970 -0.918645 16 1 0 -2.987058 1.256018 0.072873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094500 0.000000 3 C 1.335437 2.112126 0.000000 4 H 2.127325 2.479640 1.080126 0.000000 5 H 2.134510 3.097929 1.081449 1.804439 0.000000 6 C 2.490756 3.405191 3.010609 4.090159 2.810392 7 H 3.480745 4.289325 4.090159 5.169298 3.848309 8 H 2.799609 3.859209 2.810391 3.848308 2.235019 9 C 1.468299 2.162721 2.490756 3.480745 2.799609 10 H 2.162721 2.369703 3.405190 4.289325 3.859209 11 C 3.995500 4.767694 3.899972 4.600795 3.538402 12 H 4.923087 5.766241 4.747704 5.464537 4.202174 13 H 3.649828 4.348557 3.918466 4.745685 3.733658 14 C 3.743531 4.425294 3.348704 3.782311 3.091118 15 H 3.102805 3.598246 2.790146 3.086112 2.884985 16 H 4.530872 5.221504 3.865517 4.100476 3.466942 6 7 8 9 10 6 C 0.000000 7 H 1.080126 0.000000 8 H 1.081448 1.804439 0.000000 9 C 1.335437 2.127324 2.134509 0.000000 10 H 2.112125 2.479639 3.097928 1.094500 0.000000 11 C 3.348888 3.782596 3.091129 3.743741 4.425614 12 H 3.865913 4.101148 3.466991 4.531255 5.222115 13 H 2.789950 3.085851 2.884498 3.103044 3.598688 14 C 3.900204 4.601082 3.538826 3.995449 4.767539 15 H 3.918459 4.745606 3.734019 3.649511 4.347979 16 H 4.748141 5.465124 4.202877 4.923057 5.766081 11 12 13 14 15 11 C 0.000000 12 H 1.081755 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126178 2.124047 0.000000 15 H 2.124048 3.100696 2.514437 1.083484 0.000000 16 H 2.126178 2.524079 3.100695 1.081754 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): 4.0999239 2.0435617 1.5303643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4552873833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715146019913E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194822 0.000015838 0.000054471 2 1 0.000016723 -0.000002809 0.000021080 3 6 0.000109247 -0.000017510 -0.000058095 4 1 0.000008619 -0.000001095 -0.000003515 5 1 0.000009399 0.000002162 -0.000019951 6 6 0.000109246 0.000017900 -0.000057799 7 1 0.000008596 0.000001124 -0.000003536 8 1 0.000009372 -0.000002058 -0.000019725 9 6 0.000194639 -0.000014868 0.000054164 10 1 0.000016727 0.000002804 0.000020857 11 6 -0.000291893 -0.000245857 0.000009981 12 1 0.000246010 0.000168564 -0.000253426 13 1 -0.000292970 0.000161210 0.000249259 14 6 -0.000292631 0.000244573 0.000009965 15 1 -0.000292458 -0.000162448 0.000249470 16 1 0.000246552 -0.000167529 -0.000253199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292970 RMS 0.000148713 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 = 0.000000672 at pt 128 Maximum DWI gradient std dev = 0.573534578 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503720 0.737388 -0.224917 2 1 0 2.120141 1.189568 -1.008139 3 6 0 0.829338 1.506930 0.633191 4 1 0 0.855074 2.586340 0.603391 5 1 0 0.203156 1.117639 1.424287 6 6 0 0.835914 -1.503676 0.632689 7 1 0 0.866340 -2.582953 0.602507 8 1 0 0.208088 -1.117388 1.423954 9 6 0 1.506908 -0.730908 -0.225176 10 1 0 2.125254 -1.180131 -1.008584 11 6 0 -2.230133 -0.668333 -0.422316 12 1 0 -2.982298 -1.268045 0.070850 13 1 0 -1.469314 -1.260453 -0.915214 14 6 0 -2.232781 0.659056 -0.422643 15 1 0 -1.474328 1.253966 -0.915828 16 1 0 -2.987334 1.256005 0.070230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335415 2.112074 0.000000 4 H 2.127312 2.479595 1.080127 0.000000 5 H 2.134463 3.097855 1.081428 1.804425 0.000000 6 C 2.490747 3.405161 3.010613 4.090165 2.810392 7 H 3.480739 4.289302 4.090165 5.169305 3.848313 8 H 2.799577 3.859154 2.810392 3.848313 2.235032 9 C 1.468300 2.162711 2.490746 3.480739 2.799576 10 H 2.162711 2.369705 3.405161 4.289303 3.859154 11 C 3.994580 4.766536 3.899516 4.600377 3.538436 12 H 4.922763 5.765324 4.748187 5.464916 4.203617 13 H 3.647850 4.346887 3.916601 4.744128 3.731721 14 C 3.742549 4.424046 3.348171 3.781801 3.091155 15 H 3.100481 3.596232 2.787531 3.083725 2.882477 16 H 4.530523 5.220498 3.866118 4.100994 3.468694 6 7 8 9 10 6 C 0.000000 7 H 1.080127 0.000000 8 H 1.081428 1.804426 0.000000 9 C 1.335415 2.127312 2.134463 0.000000 10 H 2.112073 2.479594 3.097855 1.094477 0.000000 11 C 3.348354 3.782086 3.091163 3.742761 4.424369 12 H 3.866513 4.101665 3.468739 4.530907 5.221110 13 H 2.787335 3.083466 2.881988 3.100721 3.596677 14 C 3.899747 4.600664 3.538859 3.994531 4.766383 15 H 3.916594 4.744050 3.732080 3.647533 4.346311 16 H 4.748623 5.465502 4.204317 4.922733 5.765167 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082774 1.805962 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514424 1.082774 0.000000 16 H 2.125801 2.524055 3.099684 1.081028 1.805962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000544 2.0444404 1.5308375 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4674948188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715133502881E-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 0.000206261 0.000000620 0.000040946 2 1 0.000025110 0.000000039 0.000009659 3 6 0.000103530 0.000000291 -0.000040335 4 1 0.000009036 0.000000053 -0.000003148 5 1 0.000001251 0.000000162 -0.000009308 6 6 0.000103663 0.000000207 -0.000040120 7 1 0.000009006 -0.000000010 -0.000003157 8 1 0.000001340 -0.000000146 -0.000009230 9 6 0.000205938 0.000000238 0.000040741 10 1 0.000025007 0.000000060 0.000009583 11 6 -0.000295233 -0.000001887 0.000002229 12 1 -0.000055597 0.000000878 -0.000051564 13 1 0.000005684 0.000001110 0.000051375 14 6 -0.000295127 0.000000592 0.000002448 15 1 0.000005705 -0.000001069 0.000051410 16 1 -0.000055575 -0.000001138 -0.000051529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295233 RMS 0.000079832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005551805 Magnitude of analytic gradient = 0.0005530947 Magnitude of difference = 0.0000076777 Angle between gradients (degrees)= 0.7640 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000829 at pt 120 Maximum DWI gradient std dev = 0.854879343 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.71415 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515790 0.737419 -0.222458 2 1 0 2.137485 1.189610 -1.001541 3 6 0 0.835609 1.506944 0.631087 4 1 0 0.861592 2.586370 0.601464 5 1 0 0.204343 1.117720 1.418212 6 6 0 0.842195 -1.503660 0.630599 7 1 0 0.872832 -2.582952 0.600571 8 1 0 0.209351 -1.117456 1.417944 9 6 0 1.518955 -0.730889 -0.222733 10 1 0 2.142509 -1.180105 -1.002051 11 6 0 -2.247617 -0.668365 -0.422507 12 1 0 -3.019238 -1.268142 0.041078 13 1 0 -1.467518 -1.260369 -0.886068 14 6 0 -2.250261 0.659013 -0.422822 15 1 0 -1.472524 1.253900 -0.886660 16 1 0 -3.024265 1.255930 0.040479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094509 0.000000 3 C 1.335424 2.112121 0.000000 4 H 2.127309 2.479610 1.080144 0.000000 5 H 2.134554 3.097969 1.081461 1.804435 0.000000 6 C 2.490758 3.405197 3.010612 4.090180 2.810485 7 H 3.480752 4.289328 4.090180 5.169334 3.848427 8 H 2.799690 3.859296 2.810484 3.848426 2.235182 9 C 1.468312 2.162739 2.490757 3.480752 2.799690 10 H 2.162739 2.369720 3.405196 4.289329 3.859295 11 C 4.022373 4.797549 3.917693 4.616167 3.548303 12 H 4.965703 5.806840 4.786341 5.498376 4.240320 13 H 3.651255 4.360250 3.906939 4.736550 3.709465 14 C 3.772192 4.457439 3.369318 3.800986 3.102402 15 H 3.104503 3.612408 2.773998 3.072147 2.853571 16 H 4.577127 5.266295 3.912858 4.145438 3.512999 6 7 8 9 10 6 C 0.000000 7 H 1.080144 0.000000 8 H 1.081460 1.804435 0.000000 9 C 1.335423 2.127309 2.134553 0.000000 10 H 2.112121 2.479608 3.097967 1.094509 0.000000 11 C 3.369523 3.801254 3.102521 3.772385 4.457685 12 H 3.913268 4.146079 3.513155 4.577492 5.266830 13 H 2.773850 3.071898 2.853206 3.104736 3.612781 14 C 3.917925 4.616425 3.548796 4.022295 4.797321 15 H 3.906934 4.736453 3.709884 3.650909 4.359605 16 H 4.786762 5.498917 4.241067 4.965640 5.806607 11 12 13 14 15 11 C 0.000000 12 H 1.081684 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126136 2.123984 0.000000 15 H 2.123985 3.100600 2.514274 1.083472 0.000000 16 H 2.126135 2.524077 3.100599 1.081684 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): 4.1096882 2.0171001 1.5141432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2963690533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632415687E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175867 0.000012086 0.000046129 2 1 0.000015120 -0.000002118 0.000016580 3 6 0.000108680 -0.000013352 -0.000042341 4 1 0.000008654 -0.000000854 -0.000002582 5 1 0.000009175 0.000001589 -0.000015027 6 6 0.000108723 0.000013693 -0.000041994 7 1 0.000008626 0.000000879 -0.000002617 8 1 0.000009136 -0.000001475 -0.000014736 9 6 0.000175579 -0.000011145 0.000045700 10 1 0.000015130 0.000002088 0.000016283 11 6 -0.000273708 -0.000219212 0.000001378 12 1 0.000228704 0.000150131 -0.000213989 13 1 -0.000272455 0.000143559 0.000209756 14 6 -0.000274427 0.000218002 0.000001353 15 1 -0.000271991 -0.000144690 0.000209914 16 1 0.000229187 -0.000149183 -0.000213808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274427 RMS 0.000133880 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 = 0.000000511 at pt 128 Maximum DWI gradient std dev = 0.548320375 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515380 0.737418 -0.222642 2 1 0 2.136748 1.189609 -1.001961 3 6 0 0.835538 1.506947 0.631145 4 1 0 0.861490 2.586374 0.601490 5 1 0 0.204631 1.117729 1.418539 6 6 0 0.842123 -1.503664 0.630656 7 1 0 0.872732 -2.582957 0.600597 8 1 0 0.209636 -1.117464 1.418268 9 6 0 1.518546 -0.730890 -0.222916 10 1 0 2.141777 -1.180106 -1.002469 11 6 0 -2.247164 -0.668365 -0.422390 12 1 0 -3.019480 -1.268132 0.038530 13 1 0 -1.466393 -1.260363 -0.883339 14 6 0 -2.249808 0.659014 -0.422705 15 1 0 -1.471399 1.253899 -0.883932 16 1 0 -3.024508 1.255919 0.037931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335407 2.112081 0.000000 4 H 2.127299 2.479575 1.080146 0.000000 5 H 2.134519 3.097913 1.081445 1.804425 0.000000 6 C 2.490751 3.405174 3.010618 4.090187 2.810490 7 H 3.480748 4.289310 4.090187 5.169343 3.848436 8 H 2.799668 3.859256 2.810490 3.848435 2.235198 9 C 1.468312 2.162731 2.490750 3.480748 2.799668 10 H 2.162731 2.369721 3.405174 4.289311 3.859256 11 C 4.021550 4.796526 3.917266 4.615776 3.548302 12 H 4.965421 5.806015 4.786797 5.498734 4.241657 13 H 3.649469 4.358792 3.905196 4.735097 3.707598 14 C 3.771315 4.456338 3.368821 3.800509 3.102398 15 H 3.102403 3.610650 2.771542 3.069908 2.851138 16 H 4.576824 5.265390 3.913422 4.145924 3.514614 6 7 8 9 10 6 C 0.000000 7 H 1.080145 0.000000 8 H 1.081445 1.804426 0.000000 9 C 1.335407 2.127299 2.134519 0.000000 10 H 2.112081 2.479573 3.097912 1.094493 0.000000 11 C 3.369025 3.800778 3.102512 3.771509 4.456588 12 H 3.913831 4.146564 3.514765 4.577190 5.265928 13 H 2.771394 3.069662 2.850770 3.102638 3.611028 14 C 3.917497 4.616035 3.548792 4.021473 4.796302 15 H 3.905190 4.735001 3.708014 3.649123 4.358150 16 H 4.787218 5.499276 4.242401 4.965359 5.805785 11 12 13 14 15 11 C 0.000000 12 H 1.081037 0.000000 13 H 1.082839 1.806096 0.000000 14 C 1.327381 2.125800 2.123659 0.000000 15 H 2.123660 3.099699 2.514267 1.082839 0.000000 16 H 2.125800 2.524056 3.099699 1.081037 1.806096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1098219 2.0178806 1.5145624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3073682370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714622388846E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000184735 0.000000541 0.000035745 2 1 0.000021510 0.000000041 0.000007847 3 6 0.000105194 0.000000216 -0.000027930 4 1 0.000009077 0.000000043 -0.000002189 5 1 0.000003159 0.000000139 -0.000006908 6 6 0.000105367 0.000000283 -0.000027686 7 1 0.000009037 0.000000001 -0.000002208 8 1 0.000003276 -0.000000116 -0.000006806 9 6 0.000184306 0.000000228 0.000035445 10 1 0.000021374 0.000000043 0.000007741 11 6 -0.000276811 -0.000001752 -0.000005283 12 1 -0.000047483 0.000000806 -0.000045511 13 1 0.000000742 0.000000963 0.000044163 14 6 -0.000276768 0.000000539 -0.000005122 15 1 0.000000753 -0.000000944 0.000044188 16 1 -0.000047471 -0.000001030 -0.000045485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276811 RMS 0.000073812 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 = 0.0005128408 Magnitude of analytic gradient = 0.0005113831 Magnitude of difference = 0.0000064968 Angle between gradients (degrees)= 0.7083 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000686 at pt 128 Maximum DWI gradient std dev = 0.848853661 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 10.97528 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527271 0.737449 -0.220293 2 1 0 2.153091 1.189654 -0.996072 3 6 0 0.842508 1.506957 0.629577 4 1 0 0.868658 2.586399 0.600058 5 1 0 0.207350 1.117805 1.413608 6 6 0 0.849108 -1.503640 0.629107 7 1 0 0.879862 -2.582948 0.599145 8 1 0 0.212466 -1.117521 1.413432 9 6 0 1.530403 -0.730871 -0.220592 10 1 0 2.157989 -1.180087 -0.996680 11 6 0 -2.265175 -0.668400 -0.423009 12 1 0 -3.054736 -1.268220 0.009117 13 1 0 -1.467302 -1.260301 -0.855380 14 6 0 -2.267819 0.658970 -0.423317 15 1 0 -1.472307 1.253845 -0.855959 16 1 0 -3.059763 1.255841 0.008533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094519 0.000000 3 C 1.335411 2.112118 0.000000 4 H 2.127290 2.479575 1.080162 0.000000 5 H 2.134595 3.098004 1.081467 1.804428 0.000000 6 C 2.490756 3.405203 3.010604 4.090188 2.810564 7 H 3.480755 4.289330 4.090189 5.169359 3.848532 8 H 2.799765 3.859377 2.810563 3.848531 2.235332 9 C 1.468324 2.162759 2.490755 3.480755 2.799765 10 H 2.162759 2.369746 3.405203 4.289331 3.859377 11 C 4.049710 4.827198 3.936726 4.632633 3.560487 12 H 5.007008 5.845769 4.824427 5.531756 4.278658 13 H 3.655380 4.373707 3.898466 4.729916 3.688923 14 C 3.801327 4.489333 3.391431 3.820964 3.116293 15 H 3.109374 3.628672 2.762111 3.061993 2.826781 16 H 4.621901 5.309185 3.959353 4.189603 3.559117 6 7 8 9 10 6 C 0.000000 7 H 1.080162 0.000000 8 H 1.081466 1.804427 0.000000 9 C 1.335411 2.127290 2.134594 0.000000 10 H 2.112117 2.479574 3.098002 1.094519 0.000000 11 C 3.391656 3.821198 3.116558 3.801485 4.489466 12 H 3.959774 4.190192 3.559413 4.622230 5.309604 13 H 2.762004 3.061734 2.826573 3.109579 3.628930 14 C 3.936967 4.632856 3.561093 4.049598 4.826867 15 H 3.898476 4.729800 3.689441 3.655004 4.372971 16 H 4.824844 5.532248 4.279494 5.006910 5.845437 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.083464 1.807586 0.000000 14 C 1.327372 2.126100 2.123937 0.000000 15 H 2.123937 3.100525 2.514151 1.083464 0.000000 16 H 2.126100 2.524066 3.100524 1.081631 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183980 1.9901308 1.4977405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1284098381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172194927E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156046 0.000008701 0.000037791 2 1 0.000013493 -0.000001514 0.000012518 3 6 0.000104906 -0.000009595 -0.000028788 4 1 0.000008426 -0.000000630 -0.000001772 5 1 0.000008663 0.000001104 -0.000010763 6 6 0.000105006 0.000009864 -0.000028382 7 1 0.000008390 0.000000652 -0.000001825 8 1 0.000008622 -0.000000981 -0.000010393 9 6 0.000155623 -0.000007788 0.000037204 10 1 0.000013500 0.000001459 0.000012132 11 6 -0.000251283 -0.000197875 -0.000004896 12 1 0.000214700 0.000135297 -0.000182041 13 1 -0.000254830 0.000129594 0.000178003 14 6 -0.000252053 0.000196765 -0.000004958 15 1 -0.000254373 -0.000130592 0.000178094 16 1 0.000215165 -0.000134460 -0.000181922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254830 RMS 0.000121026 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 = 0.580461589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526906 0.737448 -0.220461 2 1 0 2.152441 1.189652 -0.996452 3 6 0 0.842436 1.506961 0.629623 4 1 0 0.868558 2.586403 0.600072 5 1 0 0.207592 1.117815 1.413896 6 6 0 0.849035 -1.503644 0.629151 7 1 0 0.879763 -2.582953 0.599160 8 1 0 0.212703 -1.117530 1.413717 9 6 0 1.530039 -0.730872 -0.220759 10 1 0 2.157345 -1.180088 -0.997057 11 6 0 -2.264763 -0.668399 -0.422895 12 1 0 -3.054932 -1.268212 0.006661 13 1 0 -1.466301 -1.260297 -0.852742 14 6 0 -2.267406 0.658971 -0.423202 15 1 0 -1.471306 1.253846 -0.853322 16 1 0 -3.059959 1.255832 0.006076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335399 2.112089 0.000000 4 H 2.127283 2.479548 1.080163 0.000000 5 H 2.134570 3.097964 1.081456 1.804422 0.000000 6 C 2.490752 3.405187 3.010612 4.090198 2.810574 7 H 3.480753 4.289317 4.090198 5.169369 3.848545 8 H 2.799752 3.859351 2.810573 3.848544 2.235351 9 C 1.468324 2.162753 2.490752 3.480753 2.799752 10 H 2.162753 2.369745 3.405188 4.289318 3.859351 11 C 4.048967 4.826284 3.936327 4.632267 3.560463 12 H 5.006745 5.845004 4.824847 5.532086 4.279895 13 H 3.653772 4.372436 3.896843 4.728566 3.687137 14 C 3.800535 4.488351 3.390966 3.820518 3.116261 15 H 3.107483 3.627141 2.759818 3.059906 2.824443 16 H 4.621619 5.308348 3.959869 4.190047 3.560602 6 7 8 9 10 6 C 0.000000 7 H 1.080163 0.000000 8 H 1.081455 1.804422 0.000000 9 C 1.335399 2.127282 2.134570 0.000000 10 H 2.112088 2.479547 3.097963 1.094507 0.000000 11 C 3.391191 3.820754 3.116520 3.800695 4.488488 12 H 3.960288 4.190636 3.560892 4.621949 5.308771 13 H 2.759711 3.059649 2.824229 3.107691 3.627405 14 C 3.936567 4.632491 3.561063 4.048856 4.825958 15 H 3.896853 4.728452 3.687652 3.653397 4.371705 16 H 4.825263 5.532579 4.280726 5.006648 5.844676 11 12 13 14 15 11 C 0.000000 12 H 1.081047 0.000000 13 H 1.082892 1.806208 0.000000 14 C 1.327372 2.125797 2.123644 0.000000 15 H 2.123645 3.099713 2.514148 1.082892 0.000000 16 H 2.125797 2.524049 3.099713 1.081047 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1185274 1.9908286 1.4981154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1383733860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714163912209E-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 0.000162530 0.000000464 0.000030264 2 1 0.000018081 0.000000041 0.000006159 3 6 0.000103408 0.000000150 -0.000017527 4 1 0.000008854 0.000000033 -0.000001375 5 1 0.000004542 0.000000118 -0.000004833 6 6 0.000103642 0.000000332 -0.000017249 7 1 0.000008802 0.000000008 -0.000001407 8 1 0.000004697 -0.000000090 -0.000004699 9 6 0.000161958 0.000000212 0.000029835 10 1 0.000017900 0.000000029 0.000006015 11 6 -0.000254300 -0.000001612 -0.000010513 12 1 -0.000040398 0.000000737 -0.000040134 13 1 -0.000002487 0.000000845 0.000038012 14 6 -0.000254338 0.000000502 -0.000010445 15 1 -0.000002491 -0.000000838 0.000038021 16 1 -0.000040400 -0.000000931 -0.000040123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254338 RMS 0.000067149 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 = 0.0004662502 Magnitude of analytic gradient = 0.0004652214 Magnitude of difference = 0.0000055987 Angle between gradients (degrees)= 0.6770 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000532 at pt 128 Maximum DWI gradient std dev = 0.860887819 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 11.23648 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538538 0.737478 -0.218257 2 1 0 2.167724 1.189699 -0.991312 3 6 0 0.850015 1.506966 0.628570 4 1 0 0.876296 2.586423 0.599122 5 1 0 0.211724 1.117887 1.410090 6 6 0 0.856636 -1.503615 0.628122 7 1 0 0.887446 -2.582938 0.598173 8 1 0 0.217005 -1.117578 1.410053 9 6 0 1.541619 -0.730854 -0.218595 10 1 0 2.172431 -1.180074 -0.992074 11 6 0 -2.283134 -0.668435 -0.423886 12 1 0 -3.088772 -1.268294 -0.022673 13 1 0 -1.469311 -1.260251 -0.825566 14 6 0 -2.285784 0.658928 -0.424194 15 1 0 -1.474330 1.253802 -0.826148 16 1 0 -3.093810 1.255752 -0.023258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 C 1.335399 2.112116 0.000000 4 H 2.127268 2.479538 1.080179 0.000000 5 H 2.134633 3.098035 1.081467 1.804418 0.000000 6 C 2.490752 3.405210 3.010588 4.090188 2.810633 7 H 3.480753 4.289332 4.090189 5.169374 3.848626 8 H 2.799835 3.859454 2.810632 3.848624 2.235472 9 C 1.468335 2.162781 2.490751 3.480753 2.799835 10 H 2.162780 2.369778 3.405210 4.289332 3.859454 11 C 4.077261 4.856416 3.956850 4.650016 3.574735 12 H 5.047115 5.883089 4.862122 5.564822 4.317400 13 H 3.661543 4.388365 3.892464 4.725305 3.671454 14 C 3.830669 4.520739 3.414780 3.842027 3.132537 15 H 3.116648 3.646361 2.753702 3.054949 2.803927 16 H 4.665328 5.350256 4.005215 4.233177 3.605558 6 7 8 9 10 6 C 0.000000 7 H 1.080178 0.000000 8 H 1.081466 1.804417 0.000000 9 C 1.335399 2.127268 2.134632 0.000000 10 H 2.112114 2.479536 3.098033 1.094528 0.000000 11 C 3.415027 3.842201 3.133011 3.830767 4.520694 12 H 4.005640 4.233680 3.606048 4.665592 5.350493 13 H 2.753628 3.054642 2.803927 3.116789 3.646428 14 C 3.957116 4.650196 3.575526 4.077104 4.855934 15 H 3.892512 4.725172 3.672145 3.661137 4.387499 16 H 4.862554 5.565260 4.318399 5.046976 5.882614 11 12 13 14 15 11 C 0.000000 12 H 1.081598 0.000000 13 H 1.083467 1.807583 0.000000 14 C 1.327365 2.126074 2.123905 0.000000 15 H 2.123906 3.100478 2.514058 1.083467 0.000000 16 H 2.126075 2.524051 3.100478 1.081598 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260750 1.9629716 1.4813163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9538504878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 -0.000001 0.000198 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763458262E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-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 0.000135918 0.000005835 0.000029867 2 1 0.000011837 -0.000001019 0.000009028 3 6 0.000098451 -0.000006398 -0.000017719 4 1 0.000007972 -0.000000434 -0.000001103 5 1 0.000007962 0.000000714 -0.000007236 6 6 0.000098649 0.000006564 -0.000017219 7 1 0.000007924 0.000000450 -0.000001180 8 1 0.000007934 -0.000000581 -0.000006761 9 6 0.000135297 -0.000004940 0.000029049 10 1 0.000011827 0.000000933 0.000008523 11 6 -0.000225778 -0.000183517 -0.000008862 12 1 0.000207239 0.000125264 -0.000157889 13 1 -0.000243396 0.000120343 0.000154169 14 6 -0.000226695 0.000182528 -0.000008992 15 1 -0.000242887 -0.000121181 0.000154176 16 1 0.000207746 -0.000124562 -0.000157851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243396 RMS 0.000110971 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 42 Maximum DWI gradient std dev = 0.575555140 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538197 0.737477 -0.218417 2 1 0 2.167125 1.189697 -0.991672 3 6 0 0.849941 1.506971 0.628608 4 1 0 0.876195 2.586429 0.599129 5 1 0 0.211936 1.117899 1.410356 6 6 0 0.856561 -1.503620 0.628160 7 1 0 0.887347 -2.582944 0.598182 8 1 0 0.217210 -1.117589 1.410314 9 6 0 1.541280 -0.730855 -0.218754 10 1 0 2.171839 -1.180075 -0.992429 11 6 0 -2.282742 -0.668434 -0.423773 12 1 0 -3.088916 -1.268287 -0.025094 13 1 0 -1.468401 -1.260248 -0.822963 14 6 0 -2.285392 0.658928 -0.424080 15 1 0 -1.473420 1.253805 -0.823545 16 1 0 -3.093954 1.255743 -0.025678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335391 2.112096 0.000000 4 H 2.127263 2.479518 1.080179 0.000000 5 H 2.134617 3.098009 1.081460 1.804414 0.000000 6 C 2.490751 3.405200 3.010598 4.090199 2.810646 7 H 3.480753 4.289322 4.090200 5.169385 3.848642 8 H 2.799829 3.859440 2.810645 3.848640 2.235494 9 C 1.468335 2.162776 2.490750 3.480753 2.799829 10 H 2.162777 2.369776 3.405201 4.289324 3.859440 11 C 4.076560 4.855562 3.956463 4.649661 3.574693 12 H 5.046845 5.882340 4.862507 5.565124 4.318567 13 H 3.660057 4.387225 3.890921 4.724024 3.669718 14 C 3.829922 4.519821 3.414329 3.841595 3.132484 15 H 3.114901 3.644989 2.751517 3.052962 2.801644 16 H 4.665038 5.349436 4.005685 4.233580 3.606953 6 7 8 9 10 6 C 0.000000 7 H 1.080179 0.000000 8 H 1.081459 1.804414 0.000000 9 C 1.335391 2.127263 2.134617 0.000000 10 H 2.112095 2.479517 3.098008 1.094521 0.000000 11 C 3.414575 3.841772 3.132951 3.830023 4.519784 12 H 4.006109 4.234084 3.607434 4.665303 5.349679 13 H 2.751442 3.052659 2.801636 3.115045 3.645064 14 C 3.956728 4.649843 3.575477 4.076405 4.855086 15 H 3.890970 4.723893 3.670404 3.659653 4.386365 16 H 4.862937 5.565563 4.319559 5.046706 5.881870 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806302 0.000000 14 C 1.327365 2.125794 2.123634 0.000000 15 H 2.123634 3.099726 2.514058 1.082935 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261952 1.9636207 1.4816667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9631584352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_IRC1_vhp115.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713756217266E-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 0.000140350 0.000000395 0.000024784 2 1 0.000014891 0.000000038 0.000004642 3 6 0.000098710 0.000000105 -0.000009150 4 1 0.000008409 0.000000026 -0.000000713 5 1 0.000005443 0.000000101 -0.000003101 6 6 0.000099051 0.000000338 -0.000008814 7 1 0.000008340 0.000000011 -0.000000763 8 1 0.000005657 -0.000000072 -0.000002919 9 6 0.000139568 0.000000188 0.000024162 10 1 0.000014643 0.000000020 0.000004438 11 6 -0.000228886 -0.000001525 -0.000013674 12 1 -0.000034127 0.000000715 -0.000035570 13 1 -0.000004425 0.000000792 0.000033008 14 6 -0.000229030 0.000000541 -0.000013743 15 1 -0.000004446 -0.000000789 0.000032994 16 1 -0.000034146 -0.000000884 -0.000035581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229030 RMS 0.000060051 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 = 0.0004168369 Magnitude of analytic gradient = 0.0004160455 Magnitude of difference = 0.0000051606 Angle between gradients (degrees)= 0.7016 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 = 0.868904051 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 11.49772 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001465 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 -11.49772 2 -0.04144 -11.23648 3 -0.04140 -10.97528 4 -0.04135 -10.71415 5 -0.04129 -10.45306 6 -0.04123 -10.19196 7 -0.04116 -9.93080 8 -0.04109 -9.66956 9 -0.04102 -9.40826 10 -0.04094 -9.14693 11 -0.04086 -8.88564 12 -0.04078 -8.62439 13 -0.04069 -8.36318 14 -0.04060 -8.10198 15 -0.04049 -7.84077 16 -0.04038 -7.57951 17 -0.04024 -7.31822 18 -0.04008 -7.05689 19 -0.03989 -6.79554 20 -0.03967 -6.53417 21 -0.03941 -6.27279 22 -0.03911 -6.01141 23 -0.03875 -5.75002 24 -0.03833 -5.48863 25 -0.03783 -5.22725 26 -0.03725 -4.96586 27 -0.03658 -4.70448 28 -0.03579 -4.44309 29 -0.03488 -4.18170 30 -0.03383 -3.92031 31 -0.03262 -3.65891 32 -0.03124 -3.39751 33 -0.02967 -3.13611 34 -0.02790 -2.87471 35 -0.02592 -2.61330 36 -0.02371 -2.35190 37 -0.02127 -2.09051 38 -0.01860 -1.82912 39 -0.01573 -1.56775 40 -0.01267 -1.30639 41 -0.00949 -1.04507 42 -0.00630 -0.78377 43 -0.00334 -0.52250 44 -0.00100 -0.26125 45 0.00000 0.00000 46 -0.00130 0.26138 47 -0.00554 0.52274 48 -0.01245 0.78410 49 -0.02122 1.04546 50 -0.03109 1.30681 51 -0.04154 1.56817 52 -0.05218 1.82953 53 -0.06270 2.09090 54 -0.07287 2.35228 55 -0.08241 2.61366 56 -0.09107 2.87504 57 -0.09857 3.13641 58 -0.10460 3.39772 59 -0.10886 3.65876 60 -0.11120 3.91677 61 -0.11226 4.16720 62 -0.11300 4.42791 63 -0.11358 4.68928 64 -0.11401 4.95069 65 -0.11432 5.21211 66 -0.11452 5.47353 67 -0.11462 5.73498 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538197 0.737477 -0.218417 2 1 0 2.167125 1.189697 -0.991672 3 6 0 0.849941 1.506971 0.628608 4 1 0 0.876195 2.586429 0.599129 5 1 0 0.211936 1.117899 1.410356 6 6 0 0.856561 -1.503620 0.628160 7 1 0 0.887347 -2.582944 0.598182 8 1 0 0.217210 -1.117589 1.410314 9 6 0 1.541280 -0.730855 -0.218754 10 1 0 2.171839 -1.180075 -0.992429 11 6 0 -2.282742 -0.668434 -0.423773 12 1 0 -3.088916 -1.268287 -0.025094 13 1 0 -1.468401 -1.260248 -0.822963 14 6 0 -2.285392 0.658928 -0.424080 15 1 0 -1.473420 1.253805 -0.823545 16 1 0 -3.093954 1.255743 -0.025678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335391 2.112096 0.000000 4 H 2.127263 2.479518 1.080179 0.000000 5 H 2.134617 3.098009 1.081460 1.804414 0.000000 6 C 2.490751 3.405200 3.010598 4.090199 2.810646 7 H 3.480753 4.289322 4.090200 5.169385 3.848642 8 H 2.799829 3.859440 2.810645 3.848640 2.235494 9 C 1.468335 2.162776 2.490750 3.480753 2.799829 10 H 2.162777 2.369776 3.405201 4.289324 3.859440 11 C 4.076560 4.855562 3.956463 4.649661 3.574693 12 H 5.046845 5.882340 4.862507 5.565124 4.318567 13 H 3.660057 4.387225 3.890921 4.724024 3.669718 14 C 3.829922 4.519821 3.414329 3.841595 3.132484 15 H 3.114901 3.644989 2.751517 3.052962 2.801644 16 H 4.665038 5.349436 4.005685 4.233580 3.606953 6 7 8 9 10 6 C 0.000000 7 H 1.080179 0.000000 8 H 1.081459 1.804414 0.000000 9 C 1.335391 2.127263 2.134617 0.000000 10 H 2.112095 2.479517 3.098008 1.094521 0.000000 11 C 3.414575 3.841772 3.132951 3.830023 4.519784 12 H 4.006109 4.234084 3.607434 4.665303 5.349679 13 H 2.751442 3.052659 2.801636 3.115045 3.645064 14 C 3.956728 4.649843 3.575477 4.076405 4.855086 15 H 3.890970 4.723893 3.670404 3.659653 4.386365 16 H 4.862937 5.565563 4.319559 5.046706 5.881870 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806302 0.000000 14 C 1.327365 2.125794 2.123634 0.000000 15 H 2.123634 3.099726 2.514058 1.082935 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261952 1.9636207 1.4816667 ********************************************************************** 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 -0.58441 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 Alpha occ. eigenvalues -- -0.38750 -0.35092 Alpha virt. eigenvalues -- 0.01103 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21534 0.21585 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324449 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852574 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324459 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852574 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845154 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114537 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859951 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.851812 0.000000 0.000000 0.000000 14 C 0.000000 4.288581 0.000000 0.000000 15 H 0.000000 0.000000 0.851811 0.000000 16 H 0.000000 0.000000 0.000000 0.859951 Mulliken charges: 1 1 C -0.114548 2 H 0.137069 3 C -0.324449 4 H 0.147426 5 H 0.154849 6 C -0.324459 7 H 0.147426 8 H 0.154846 9 C -0.114537 10 H 0.137069 11 C -0.288587 12 H 0.140049 13 H 0.148188 14 C -0.288581 15 H 0.148189 16 H 0.140049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022521 3 C -0.022174 6 C -0.022186 9 C 0.022532 11 C -0.000350 14 C -0.000343 APT charges: 1 1 C -0.114548 2 H 0.137069 3 C -0.324449 4 H 0.147426 5 H 0.154849 6 C -0.324459 7 H 0.147426 8 H 0.154846 9 C -0.114537 10 H 0.137069 11 C -0.288587 12 H 0.140049 13 H 0.148188 14 C -0.288581 15 H 0.148189 16 H 0.140049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022521 3 C -0.022174 6 C -0.022186 9 C 0.022532 11 C -0.000350 14 C -0.000343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0869 Y= 0.0002 Z= -0.0384 Tot= 0.0950 N-N= 1.329631584352D+02 E-N=-2.239744155305D+02 KE=-2.079561022684D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.011 -0.063 52.733 -15.580 -0.036 24.003 This type of calculation cannot be archived. WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 29 minutes 41.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:06:19 2017.