Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6384. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 1.25958 -0.70662 -0.2851 C 0.37834 -1.41057 0.50968 C -1.45716 -0.68965 -0.2539 C -1.45583 0.69212 -0.25419 C 0.3809 1.40995 0.50973 C 1.26095 0.70447 -0.28499 H 1.8452 -1.22441 -1.04426 H 0.26371 -2.48088 0.40081 H -1.29399 -1.24226 -1.17129 H -1.29146 1.24403 -1.17178 H 0.26828 2.48049 0.40105 H 1.84774 1.22127 -1.04392 H 0.06459 1.04008 1.48007 H -1.9827 1.2489 0.51057 H -1.98517 -1.24506 0.51107 H 0.06314 -1.04031 1.48024 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 = 100 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 1.259583 -0.706622 -0.285101 2 6 0 0.378341 -1.410572 0.509683 3 6 0 -1.457155 -0.689654 -0.253901 4 6 0 -1.455834 0.692118 -0.254188 5 6 0 0.380896 1.409950 0.509732 6 6 0 1.260945 0.704472 -0.284988 7 1 0 1.845204 -1.224412 -1.044258 8 1 0 0.263710 -2.480882 0.400813 9 1 0 -1.293986 -1.242264 -1.171290 10 1 0 -1.291458 1.244032 -1.171775 11 1 0 0.268282 2.480489 0.401054 12 1 0 1.847738 1.221272 -1.043916 13 1 0 0.064589 1.040081 1.480073 14 1 0 -1.982700 1.248901 0.510565 15 1 0 -1.985166 -1.245060 0.511066 16 1 0 0.063135 -1.040312 1.480243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379788 0.000000 3 C 2.716970 2.114670 0.000000 4 C 3.054655 2.892923 1.381773 0.000000 5 C 2.425640 2.820523 2.893079 2.114813 0.000000 6 C 1.411095 2.425676 3.054934 2.716982 1.379770 7 H 1.089669 2.145012 3.437471 3.897967 3.391010 8 H 2.147147 1.081923 2.568759 3.667940 3.894120 9 H 2.755532 2.377115 1.083330 2.146883 3.558835 10 H 3.331524 3.558434 2.146879 1.083326 2.377344 11 H 3.407516 3.894133 3.668229 2.569083 1.081918 12 H 2.153718 3.391077 3.898471 3.437625 2.145005 13 H 2.755870 2.654392 2.883462 2.332472 1.085548 14 H 3.869051 3.556306 2.149093 1.082794 2.369077 15 H 3.384109 2.369296 1.082795 2.149061 3.556308 16 H 2.158536 1.085557 2.332702 2.883892 2.654552 6 7 8 9 10 6 C 0.000000 7 H 2.153704 0.000000 8 H 3.407533 2.483560 0.000000 9 H 3.332114 3.141810 2.536158 0.000000 10 H 2.755409 3.993510 4.332039 2.486297 0.000000 11 H 2.147154 4.278072 4.961373 4.332648 2.536810 12 H 1.089670 2.445685 4.278122 3.994454 3.141881 13 H 2.158551 3.830244 3.688039 3.752939 2.985424 14 H 3.383865 4.815351 4.355420 3.083645 1.818820 15 H 3.869317 4.134150 2.568434 1.818807 3.083628 16 H 2.755914 3.095605 1.811254 2.985496 3.753179 11 12 13 14 15 11 H 0.000000 12 H 2.483596 0.000000 13 H 1.811228 3.095637 0.000000 14 H 2.568214 4.133936 2.274850 0.000000 15 H 4.355439 4.815799 3.219059 2.493962 0.000000 16 H 3.688194 3.830267 2.080394 3.219660 2.275250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991880 3.8661314 2.4556088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470347917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860197476 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153864 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856138 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153935 2 C -0.268421 3 C -0.280351 4 C -0.280321 5 C -0.268489 6 C -0.153864 7 H 0.137506 8 H 0.134660 9 H 0.143865 10 H 0.143862 11 H 0.134665 12 H 0.137502 13 H 0.149214 14 H 0.137453 15 H 0.137451 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016429 2 C 0.015442 3 C 0.000964 4 C 0.000995 5 C 0.015390 6 C -0.016362 APT charges: 1 1 C -0.153935 2 C -0.268421 3 C -0.280351 4 C -0.280321 5 C -0.268489 6 C -0.153864 7 H 0.137506 8 H 0.134660 9 H 0.143865 10 H 0.143862 11 H 0.134665 12 H 0.137502 13 H 0.149214 14 H 0.137453 15 H 0.137451 16 H 0.149203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016429 2 C 0.015442 3 C 0.000964 4 C 0.000995 5 C 0.015390 6 C -0.016362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470347917D+02 E-N=-2.461440001548D+02 KE=-2.102705374976D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 0.008 60.151 -7.645 0.007 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020044 -0.000035802 0.000014845 2 6 0.000027300 0.000010230 -0.000011162 3 6 -0.000000640 0.000038851 -0.000007680 4 6 -0.000005150 -0.000031602 -0.000004511 5 6 0.000022790 -0.000009667 -0.000005908 6 6 -0.000020319 0.000029382 0.000011502 7 1 0.000003359 -0.000001955 0.000003225 8 1 0.000000622 0.000001122 -0.000000368 9 1 -0.000008113 -0.000000166 -0.000001401 10 1 -0.000006429 0.000002117 0.000000311 11 1 -0.000001079 -0.000002065 -0.000004955 12 1 0.000000505 0.000001063 0.000001080 13 1 0.000015586 0.000002279 0.000012789 14 1 -0.000011532 -0.000001967 -0.000007807 15 1 -0.000001134 -0.000001189 -0.000002697 16 1 0.000004279 -0.000000633 0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038851 RMS 0.000013204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234635 -0.700758 -0.283093 2 6 0 0.334476 -1.405672 0.509412 3 6 0 -1.467570 -0.696947 -0.243153 4 6 0 -1.466241 0.699428 -0.243440 5 6 0 0.337027 1.405125 0.509460 6 6 0 1.235985 0.698649 -0.282981 7 1 0 1.823858 -1.227048 -1.033317 8 1 0 0.231933 -2.477668 0.401621 9 1 0 -1.330605 -1.239569 -1.171291 10 1 0 -1.328075 1.241405 -1.171770 11 1 0 0.236489 2.477325 0.401856 12 1 0 1.826384 1.223939 -1.032983 13 1 0 0.051331 1.043984 1.493336 14 1 0 -2.019535 1.246262 0.510466 15 1 0 -2.021983 -1.242359 0.510966 16 1 0 0.049867 -1.044199 1.493494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391134 0.000000 3 C 2.702503 2.077502 0.000000 4 C 3.042503 2.870681 1.396375 0.000000 5 C 2.422516 2.810799 2.870836 2.077653 0.000000 6 C 1.399408 2.422555 3.042776 2.702515 1.391113 7 H 1.089496 2.151786 3.426203 3.893580 3.393989 8 H 2.152128 1.082271 2.544605 3.659759 3.885713 9 H 2.767610 2.371675 1.083807 2.153837 3.549694 10 H 3.336050 3.549291 2.153833 1.083802 2.371899 11 H 3.400833 3.885722 3.660035 2.544919 1.082266 12 H 2.148712 3.394058 3.894068 3.426349 2.151777 13 H 2.756816 2.655012 2.890206 2.331981 1.086305 14 H 3.874306 3.546001 2.156077 1.083299 2.361910 15 H 3.395500 2.362112 1.083302 2.156041 3.545998 16 H 2.162842 1.086315 2.332196 2.890632 2.655178 6 7 8 9 10 6 C 0.000000 7 H 2.148699 0.000000 8 H 3.400852 2.481396 0.000000 9 H 3.336640 3.157504 2.539383 0.000000 10 H 2.767478 4.005885 4.329052 2.480975 0.000000 11 H 2.152134 4.278065 4.954996 4.329650 2.540011 12 H 1.089497 2.450988 4.278114 4.006816 3.157559 13 H 2.162860 3.831894 3.691408 3.771551 3.007412 14 H 3.395268 4.824127 4.353001 3.079332 1.818807 15 H 3.874561 4.144338 2.572564 1.818791 3.079317 16 H 2.756856 3.092774 1.811124 3.007482 3.771782 11 12 13 14 15 11 H 0.000000 12 H 2.481432 0.000000 13 H 1.811100 3.092813 0.000000 14 H 2.572344 4.144131 2.301181 0.000000 15 H 4.353005 4.824556 3.238989 2.488623 0.000000 16 H 3.691563 3.831912 2.088183 3.239596 2.301563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149898 3.9045923 2.4736281 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645113669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.050549 0.000042 0.008200 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) = 0.111553085203 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002121253 0.005657072 -0.002594766 2 6 -0.015783203 0.003693063 -0.003225640 3 6 0.013992384 -0.008130945 0.005650557 4 6 0.013998936 0.008114485 0.005653025 5 6 -0.015790659 -0.003664674 -0.003221566 6 6 0.002109968 -0.005667693 -0.002598889 7 1 0.000445028 -0.000183729 0.000571358 8 1 -0.000255763 0.000205593 -0.000173544 9 1 -0.000865888 0.000321625 -0.000224638 10 1 -0.000864310 -0.000317608 -0.000222646 11 1 -0.000258620 -0.000206326 -0.000178549 12 1 0.000441666 0.000181782 0.000568630 13 1 0.001165480 0.000424629 0.000491790 14 1 -0.000810639 -0.000324867 -0.000490505 15 1 -0.000798735 0.000322923 -0.000485393 16 1 0.001153105 -0.000425331 0.000480777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015790659 RMS 0.005060392 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 = 0.000020150 at pt 45 Maximum DWI gradient std dev = 0.028373633 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 1.236913 -0.694607 -0.285886 2 6 0 0.317204 -1.401637 0.505613 3 6 0 -1.452143 -0.705608 -0.236892 4 6 0 -1.450809 0.708072 -0.237174 5 6 0 0.319748 1.401118 0.505668 6 6 0 1.238245 0.692486 -0.285780 7 1 0 1.830283 -1.229855 -1.025936 8 1 0 0.229037 -2.475414 0.399462 9 1 0 -1.342084 -1.236234 -1.175763 10 1 0 -1.339535 1.238120 -1.176220 11 1 0 0.233545 2.475061 0.399637 12 1 0 1.832758 1.226720 -1.025646 13 1 0 0.066288 1.049082 1.502027 14 1 0 -2.031531 1.242922 0.504997 15 1 0 -2.033852 -1.239025 0.505543 16 1 0 0.064680 -1.049287 1.502099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 C 2.689525 2.041166 0.000000 4 C 3.032116 2.851048 1.413682 0.000000 5 C 2.420704 2.802756 2.851191 2.041323 0.000000 6 C 1.387094 2.420738 3.032367 2.689538 1.404345 7 H 1.089152 2.159759 3.416394 3.891436 3.398462 8 H 2.157960 1.082608 2.522603 3.655376 3.879048 9 H 2.781450 2.368041 1.084046 2.161735 3.541824 10 H 3.341588 3.541421 2.161735 1.084038 2.368235 11 H 3.394625 3.879048 3.655595 2.522860 1.082602 12 H 2.143309 3.398517 3.891864 3.416504 2.159754 13 H 2.758160 2.657409 2.899727 2.332958 1.086693 14 H 3.881010 3.536983 2.163991 1.083568 2.356596 15 H 3.408908 2.356673 1.083572 2.163967 3.536918 16 H 2.167215 1.086694 2.333015 2.900016 2.657521 6 7 8 9 10 6 C 0.000000 7 H 2.143300 0.000000 8 H 3.394650 2.479348 0.000000 9 H 3.342174 3.175909 2.546629 0.000000 10 H 2.781286 4.020103 4.328224 2.474355 0.000000 11 H 2.157960 4.278812 4.950477 4.328764 2.547142 12 H 1.089153 2.456575 4.278861 4.020982 3.175885 13 H 2.167232 3.833514 3.696514 3.791667 3.030690 14 H 3.408775 4.834458 4.352853 3.073517 1.818068 15 H 3.881178 4.156567 2.580810 1.818059 3.073540 16 H 2.758177 3.088838 1.810155 3.030656 3.791760 11 12 13 14 15 11 H 0.000000 12 H 2.479370 0.000000 13 H 1.810153 3.088868 0.000000 14 H 2.580666 4.156425 2.330770 0.000000 15 H 4.352785 4.834781 3.261748 2.481947 0.000000 16 H 3.696615 3.833511 2.098370 3.262290 2.330871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259974 3.9383218 2.4886690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406498674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000204 0.000000 0.000165 Rot= 1.000000 0.000001 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) = 0.107299245912 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-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=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004043252 0.010440575 -0.005161846 2 6 -0.032887188 0.007882498 -0.007421293 3 6 0.029468262 -0.016277831 0.012072753 4 6 0.029486507 0.016233632 0.012078424 5 6 -0.032897261 -0.007827345 -0.007417963 6 6 0.004018197 -0.010453018 -0.005166792 7 1 0.001043358 -0.000454070 0.001255302 8 1 -0.000490157 0.000407105 -0.000359730 9 1 -0.001762094 0.000639658 -0.000542333 10 1 -0.001761254 -0.000634361 -0.000541288 11 1 -0.000494060 -0.000407093 -0.000362699 12 1 0.001040618 0.000451216 0.001252375 13 1 0.002359817 0.000870597 0.001119997 14 1 -0.001763354 -0.000645676 -0.000962618 15 1 -0.001757235 0.000646857 -0.000960100 16 1 0.002352591 -0.000872743 0.001117812 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897261 RMS 0.010505744 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 = 0.000013460 at pt 17 Maximum DWI gradient std dev = 0.010491586 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # 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 1.239019 -0.689253 -0.288612 2 6 0 0.299832 -1.397527 0.501586 3 6 0 -1.436549 -0.714141 -0.230464 4 6 0 -1.435203 0.716581 -0.230743 5 6 0 0.302371 1.397037 0.501641 6 6 0 1.240339 0.687126 -0.288508 7 1 0 1.837226 -1.232928 -1.017901 8 1 0 0.226009 -2.473069 0.397230 9 1 0 -1.352970 -1.232369 -1.179573 10 1 0 -1.350416 1.234284 -1.180023 11 1 0 0.230495 2.472716 0.397390 12 1 0 1.839688 1.229775 -1.017626 13 1 0 0.080823 1.054398 1.509576 14 1 0 -2.042953 1.239049 0.499333 15 1 0 -2.045237 -1.235139 0.499889 16 1 0 0.079179 -1.054621 1.509631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417088 0.000000 3 C 2.676315 2.004477 0.000000 4 C 3.021785 2.831272 1.430722 0.000000 5 C 2.419590 2.794565 2.831412 2.004637 0.000000 6 C 1.376380 2.419624 3.022027 2.676328 1.417072 7 H 1.088713 2.167836 3.406875 3.889601 3.403161 8 H 2.163000 1.083112 2.500385 3.650732 3.872268 9 H 2.794135 2.363329 1.084599 2.169204 3.532762 10 H 3.346607 3.532358 2.169204 1.084592 2.363511 11 H 3.389066 3.872266 3.650930 2.500623 1.083106 12 H 2.138909 3.403215 3.890007 3.406973 2.167831 13 H 2.759568 2.660065 2.908244 2.332631 1.087390 14 H 3.887228 3.527063 2.171469 1.084132 2.350640 15 H 3.421413 2.350685 1.084138 2.171446 3.526985 16 H 2.170806 1.087395 2.332656 2.908507 2.660166 6 7 8 9 10 6 C 0.000000 7 H 2.138901 0.000000 8 H 3.389091 2.477209 0.000000 9 H 3.347194 3.194290 2.553198 0.000000 10 H 2.793956 4.034164 4.326351 2.466654 0.000000 11 H 2.163000 4.279770 4.945787 4.326873 2.553669 12 H 1.088714 2.462704 4.279816 4.035026 3.194237 13 H 2.170823 3.834704 3.701543 3.810064 3.052007 14 H 3.421303 4.844425 4.351831 3.066383 1.816553 15 H 3.887375 4.168598 2.588739 1.816545 3.066421 16 H 2.759579 3.083981 1.808588 3.051961 3.810127 11 12 13 14 15 11 H 0.000000 12 H 2.477231 0.000000 13 H 1.808586 3.084009 0.000000 14 H 2.588608 4.168470 2.359048 0.000000 15 H 4.351742 4.844718 3.283532 2.474189 0.000000 16 H 3.701632 3.834694 2.109019 3.284062 2.359091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372415 3.9731607 2.5035617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270232931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100380295806 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004989591 0.012402781 -0.006879239 2 6 -0.046255190 0.011460462 -0.011343011 3 6 0.041935391 -0.021972020 0.017441143 4 6 0.041963578 0.021906042 0.017447208 5 6 -0.046270187 -0.011381605 -0.011343391 6 6 0.004961110 -0.012416633 -0.006884540 7 1 0.001587031 -0.000716757 0.001898473 8 1 -0.000731307 0.000572829 -0.000531861 9 1 -0.002317739 0.000967512 -0.000666533 10 1 -0.002317124 -0.000961056 -0.000665176 11 1 -0.000735732 -0.000572527 -0.000534720 12 1 0.001584612 0.000712710 0.001895686 13 1 0.003177550 0.001233465 0.001422776 14 1 -0.002374775 -0.000976477 -0.001338929 15 1 -0.002367878 0.000979171 -0.001337358 16 1 0.003171069 -0.001237897 0.001419472 ------------------------------------------------------------------- Cartesian Forces: Max 0.046270187 RMS 0.014730006 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006504625 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 1.240769 -0.684906 -0.291137 2 6 0 0.282365 -1.393140 0.497106 3 6 0 -1.420600 -0.722224 -0.223784 4 6 0 -1.419244 0.724639 -0.224062 5 6 0 0.284898 1.392680 0.497161 6 6 0 1.242079 0.682775 -0.291034 7 1 0 1.844616 -1.236334 -1.009114 8 1 0 0.222495 -2.470504 0.394729 9 1 0 -1.362895 -1.227980 -1.182528 10 1 0 -1.360338 1.229924 -1.182972 11 1 0 0.226962 2.470153 0.394877 12 1 0 1.847069 1.233162 -1.008849 13 1 0 0.094605 1.059813 1.515858 14 1 0 -2.053410 1.234640 0.493598 15 1 0 -2.055666 -1.230719 0.494160 16 1 0 0.092936 -1.060056 1.515899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428796 0.000000 3 C 2.662483 1.967207 0.000000 4 C 3.011144 2.810791 1.446863 0.000000 5 C 2.418980 2.785821 2.810926 1.967370 0.000000 6 C 1.367682 2.419016 3.011379 2.662495 1.428780 7 H 1.088207 2.175756 3.397453 3.887738 3.407829 8 H 2.166946 1.083873 2.477661 3.645154 3.865046 9 H 2.805098 2.356975 1.085499 2.175903 3.521994 10 H 3.350777 3.521591 2.175903 1.085492 2.357147 11 H 3.384201 3.865042 3.645336 2.477882 1.083866 12 H 2.135813 3.407882 3.888126 3.397542 2.175750 13 H 2.760972 2.662722 2.915109 2.330537 1.088465 14 H 3.892568 3.515834 2.178165 1.085036 2.343646 15 H 3.432358 2.343668 1.085044 2.178141 3.515746 16 H 2.173393 1.088470 2.330541 2.915354 2.662816 6 7 8 9 10 6 C 0.000000 7 H 2.135806 0.000000 8 H 3.384227 2.474919 0.000000 9 H 3.351364 3.212206 2.558332 0.000000 10 H 2.804907 4.047763 4.322923 2.457906 0.000000 11 H 2.166946 4.280893 4.940659 4.323429 2.558769 12 H 1.088208 2.469498 4.280936 4.048612 3.212132 13 H 2.173411 3.835403 3.706269 3.826172 3.070746 14 H 3.432266 4.853706 4.349438 3.057893 1.814182 15 H 3.892699 4.179959 2.595567 1.814172 3.057943 16 H 2.760978 3.078173 1.806426 3.070692 3.826215 11 12 13 14 15 11 H 0.000000 12 H 2.474942 0.000000 13 H 1.806426 3.078201 0.000000 14 H 2.595445 4.179843 2.385278 0.000000 15 H 4.349333 4.853976 3.303645 2.465360 0.000000 16 H 3.706350 3.835386 2.119870 3.304169 2.385281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499082 4.0104234 2.5189190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346217409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916067040416E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004815479 0.011839140 -0.007524835 2 6 -0.054793013 0.014287659 -0.014760862 3 6 0.050488162 -0.024511412 0.021328688 4 6 0.050521470 0.024431090 0.021336565 5 6 -0.054813822 -0.014194261 -0.014763241 6 6 0.004788506 -0.011852725 -0.007530200 7 1 0.001976911 -0.000929413 0.002429022 8 1 -0.001002167 0.000721310 -0.000700762 9 1 -0.002451787 0.001256149 -0.000578508 10 1 -0.002451499 -0.001249156 -0.000577066 11 1 -0.001006910 -0.000720533 -0.000703523 12 1 0.001975007 0.000924569 0.002426371 13 1 0.003508918 0.001455626 0.001371710 14 1 -0.002532551 -0.001269188 -0.001561641 15 1 -0.002525242 0.001271983 -0.001560232 16 1 0.003502537 -0.001460838 0.001368514 ------------------------------------------------------------------- Cartesian Forces: Max 0.054813822 RMS 0.017435815 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531672 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # 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 1.242131 -0.681487 -0.293439 2 6 0 0.264858 -1.388468 0.492153 3 6 0 -1.404319 -0.729781 -0.216858 4 6 0 -1.402952 0.732169 -0.217132 5 6 0 0.267384 1.388038 0.492207 6 6 0 1.243433 0.679352 -0.293338 7 1 0 1.852324 -1.240041 -0.999582 8 1 0 0.218348 -2.467699 0.391890 9 1 0 -1.371586 -1.223117 -1.184532 10 1 0 -1.369029 1.225086 -1.184970 11 1 0 0.222798 2.467351 0.392028 12 1 0 1.854771 1.236850 -0.999327 13 1 0 0.107340 1.065215 1.520756 14 1 0 -2.062593 1.229746 0.487938 15 1 0 -2.064822 -1.225814 0.488505 16 1 0 0.105648 -1.065477 1.520786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439458 0.000000 3 C 2.647998 1.929434 0.000000 4 C 3.000119 2.789584 1.461951 0.000000 5 C 2.418740 2.776507 2.789717 1.929598 0.000000 6 C 1.360840 2.418777 3.000349 2.648009 1.439440 7 H 1.087638 2.183427 3.388029 3.885700 3.412370 8 H 2.169875 1.084876 2.454380 3.638500 3.857353 9 H 2.814059 2.348736 1.086667 2.181740 3.509388 10 H 3.353804 3.508987 2.181740 1.086659 2.348898 11 H 3.379954 3.857348 3.638668 2.454587 1.084869 12 H 2.133922 3.412423 3.886072 3.388110 2.183421 13 H 2.762250 2.665220 2.920005 2.326405 1.089836 14 H 3.896737 3.503155 2.183989 1.086201 2.335352 15 H 3.441462 2.335354 1.086209 2.183963 3.503059 16 H 2.174960 1.089843 2.326392 2.920234 2.665309 6 7 8 9 10 6 C 0.000000 7 H 2.133916 0.000000 8 H 3.379980 2.472492 0.000000 9 H 3.354391 3.229255 2.561636 0.000000 10 H 2.813857 4.060583 4.317744 2.448204 0.000000 11 H 2.169876 4.282136 4.935052 4.318236 2.562042 12 H 1.087639 2.476892 4.282177 4.061418 3.229162 13 H 2.174979 3.835529 3.710545 3.839567 3.086451 14 H 3.441386 4.862010 4.345459 3.048144 1.810987 15 H 3.896856 4.190303 2.600861 1.810976 3.048205 16 H 2.762251 3.071417 1.803700 3.086392 3.839592 11 12 13 14 15 11 H 0.000000 12 H 2.472516 0.000000 13 H 1.803702 3.071448 0.000000 14 H 2.600746 4.190197 2.408817 0.000000 15 H 4.345341 4.862259 3.321543 2.455561 0.000000 16 H 3.710619 3.835506 2.130693 3.322062 2.408787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643638 4.0504190 2.5348991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671847485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817297275030E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003927359 0.010024018 -0.007429564 2 6 -0.059503918 0.016385236 -0.017602844 3 6 0.055818160 -0.024766488 0.023951459 4 6 0.055853415 0.024677655 0.023961523 5 6 -0.059530421 -0.016284309 -0.017606930 6 6 0.003904118 -0.010036118 -0.007434863 7 1 0.002220731 -0.001087630 0.002845940 8 1 -0.001282291 0.000845893 -0.000862873 9 1 -0.002277668 0.001481313 -0.000366927 10 1 -0.002277794 -0.001474389 -0.000365441 11 1 -0.001287185 -0.000844581 -0.000865517 12 1 0.002219335 0.001082300 0.002843472 13 1 0.003469581 0.001554643 0.001107728 14 1 -0.002362110 -0.001497166 -0.001640620 15 1 -0.002354647 0.001499470 -0.001639332 16 1 0.003463333 -0.001559848 0.001104791 ------------------------------------------------------------------- Cartesian Forces: Max 0.059530421 RMS 0.018977987 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305071 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # 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 1.243101 -0.678859 -0.295518 2 6 0 0.247363 -1.383540 0.486734 3 6 0 -1.387753 -0.736779 -0.209700 4 6 0 -1.386377 0.739142 -0.209971 5 6 0 0.249881 1.383140 0.486786 6 6 0 1.244397 0.676720 -0.295419 7 1 0 1.860244 -1.244005 -0.989308 8 1 0 0.213486 -2.464660 0.388666 9 1 0 -1.378857 -1.217843 -1.185570 10 1 0 -1.376301 1.219835 -1.186004 11 1 0 0.217919 2.464318 0.388796 12 1 0 1.862687 1.240795 -0.989061 13 1 0 0.118814 1.070516 1.524248 14 1 0 -2.070307 1.224438 0.482496 15 1 0 -2.072510 -1.220499 0.483067 16 1 0 0.117101 -1.070795 1.524268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449133 0.000000 3 C 2.632891 1.891276 0.000000 4 C 2.988678 2.767721 1.475922 0.000000 5 C 2.418744 2.766680 2.767850 1.891439 0.000000 6 C 1.355580 2.418783 2.988904 2.632902 1.449116 7 H 1.087014 2.190789 3.378543 3.883398 3.416725 8 H 2.171935 1.086088 2.430552 3.630741 3.849223 9 H 2.820879 2.338514 1.088037 2.186696 3.494950 10 H 3.355483 3.494552 2.186696 1.088029 2.338666 11 H 3.376217 3.849217 3.630896 2.430745 1.086080 12 H 2.133063 3.416778 3.883757 3.378617 2.190783 13 H 2.763310 2.667461 2.922779 2.320113 1.091439 14 H 3.899554 3.489006 2.188924 1.087559 2.325613 15 H 3.448601 2.325598 1.087567 2.188898 3.488903 16 H 2.175571 1.091446 2.320086 2.922995 2.667544 6 7 8 9 10 6 C 0.000000 7 H 2.133057 0.000000 8 H 3.376244 2.469945 0.000000 9 H 3.356070 3.245147 2.562875 0.000000 10 H 2.820669 4.072397 4.310744 2.437680 0.000000 11 H 2.171938 4.283463 4.928980 4.311222 2.563254 12 H 1.087015 2.484801 4.283503 4.073221 3.245037 13 H 2.175592 3.835042 3.714294 3.850029 3.098891 14 H 3.448538 4.869153 4.339811 3.037316 1.807085 15 H 3.899661 4.199405 2.604348 1.807073 3.037389 16 H 2.763307 3.063758 1.800484 3.098828 3.850040 11 12 13 14 15 11 H 0.000000 12 H 2.469972 0.000000 13 H 1.800488 3.063790 0.000000 14 H 2.604239 4.199308 2.429237 0.000000 15 H 4.339681 4.869385 3.336871 2.444938 0.000000 16 H 3.714362 3.835015 2.141312 3.337385 2.429179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807890 4.0932453 2.5515681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264379696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712856658570E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002720990 0.007924169 -0.006934569 2 6 -0.061456225 0.017767992 -0.019815772 3 6 0.058669471 -0.023662125 0.025563578 4 6 0.058704979 0.023569263 0.025575886 5 6 -0.061487988 -0.017664601 -0.019821455 6 6 0.002701809 -0.007934228 -0.006939748 7 1 0.002348660 -0.001195080 0.003166311 8 1 -0.001545964 0.000937990 -0.001011825 9 1 -0.001920653 0.001639790 -0.000109629 10 1 -0.001921198 -0.001633329 -0.000108118 11 1 -0.001550867 -0.000936166 -0.001014329 12 1 0.002347717 0.001189512 0.003164044 13 1 0.003193960 0.001565139 0.000749728 14 1 -0.002000005 -0.001654728 -0.001606188 15 1 -0.001992637 0.001656267 -0.001605050 16 1 0.003187952 -0.001569866 0.000747139 ------------------------------------------------------------------- Cartesian Forces: Max 0.061487988 RMS 0.019695241 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 = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476564 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56759 # 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 1.243694 -0.676865 -0.297388 2 6 0 0.229929 -1.378402 0.480876 3 6 0 -1.370962 -0.743222 -0.202333 4 6 0 -1.369576 0.745558 -0.202601 5 6 0 0.232437 1.378031 0.480926 6 6 0 1.244986 0.674724 -0.297290 7 1 0 1.868302 -1.248186 -0.978280 8 1 0 0.207880 -2.461420 0.385026 9 1 0 -1.384622 -1.212221 -1.185693 10 1 0 -1.382068 1.214233 -1.186121 11 1 0 0.212297 2.461084 0.385148 12 1 0 1.870743 1.244958 -0.978040 13 1 0 0.128911 1.075664 1.526388 14 1 0 -2.076469 1.218794 0.477398 15 1 0 -2.078648 -1.214851 0.477972 16 1 0 0.127178 -1.075958 1.526400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.617225 1.852858 0.000000 4 C 2.976819 2.745316 1.488780 0.000000 5 C 2.418886 2.756434 2.745441 1.853018 0.000000 6 C 1.351589 2.418926 2.977040 2.617234 1.457915 7 H 1.086351 2.197807 3.368964 3.880792 3.420870 8 H 2.173301 1.087475 2.406229 3.621930 3.840726 9 H 2.825551 2.326337 1.089561 2.190798 3.478779 10 H 3.355700 3.478386 2.190797 1.089553 2.326479 11 H 3.372886 3.840720 3.622074 2.406408 1.087467 12 H 2.133044 3.420923 3.881137 3.369031 2.197802 13 H 2.764101 2.669408 2.923430 2.311673 1.093222 14 H 3.900935 3.473458 2.193007 1.089059 2.314393 15 H 3.453776 2.314365 1.089068 2.192980 3.473349 16 H 2.175335 1.093230 2.311635 2.923634 2.669486 6 7 8 9 10 6 C 0.000000 7 H 2.133039 0.000000 8 H 3.372912 2.467294 0.000000 9 H 3.356286 3.259728 2.561976 0.000000 10 H 2.825332 4.083089 4.301960 2.426456 0.000000 11 H 2.173304 4.284854 4.922506 4.302425 2.562328 12 H 1.086351 2.493145 4.284891 4.083901 3.259604 13 H 2.175357 3.833944 3.717513 3.857536 3.108048 14 H 3.453725 4.875060 4.332523 3.025617 1.802640 15 H 3.901033 4.207160 2.605913 1.802627 3.025703 16 H 2.764095 3.055257 1.796873 3.107983 3.857534 11 12 13 14 15 11 H 0.000000 12 H 2.467324 0.000000 13 H 1.796878 3.055290 0.000000 14 H 2.605810 4.207073 2.446337 0.000000 15 H 4.332383 4.875275 3.349469 2.433645 0.000000 16 H 3.717575 3.833912 2.151622 3.349978 2.446254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992213 4.1388582 2.5689258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125518920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606542248582E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.001442774 0.006010757 -0.006252863 2 6 -0.061341629 0.018453310 -0.021367270 3 6 0.059533125 -0.021792803 0.026330528 4 6 0.059568116 0.021699526 0.026344967 5 6 -0.061378036 -0.018351262 -0.021374502 6 6 0.001427105 -0.006018645 -0.006257921 7 1 0.002387983 -0.001257082 0.003405097 8 1 -0.001772170 0.000992424 -0.001143037 9 1 -0.001476508 0.001736824 0.000142695 10 1 -0.001477433 -0.001731048 0.000144238 11 1 -0.001776966 -0.000990157 -0.001145391 12 1 0.002387408 0.001251465 0.003403041 13 1 0.002785061 0.001518041 0.000374316 14 1 -0.001547646 -0.001745102 -0.001488490 15 1 -0.001540592 0.001745797 -0.001487531 16 1 0.002779410 -0.001522045 0.000372121 ------------------------------------------------------------------- Cartesian Forces: Max 0.061378036 RMS 0.019788418 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= -0.0038918560 Current lowest Hessian eigenvalue = 0.0003088440 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967756 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82885 # 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 1.243932 -0.675358 -0.299067 2 6 0 0.212598 -1.373110 0.474611 3 6 0 -1.354002 -0.749127 -0.194782 4 6 0 -1.352606 0.751437 -0.195045 5 6 0 0.215095 1.372768 0.474659 6 6 0 1.245220 0.673215 -0.298970 7 1 0 1.876459 -1.252556 -0.966456 8 1 0 0.201534 -2.458023 0.380937 9 1 0 -1.388879 -1.206296 -1.184989 10 1 0 -1.386329 1.208326 -1.185411 11 1 0 0.205935 2.457696 0.381051 12 1 0 1.878898 1.249308 -0.966222 13 1 0 0.137598 1.080649 1.527279 14 1 0 -2.081084 1.212879 0.472739 15 1 0 -2.083239 -1.208934 0.473316 16 1 0 0.135847 -1.080955 1.527284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465976 0.000000 3 C 2.601073 1.814298 0.000000 4 C 2.964553 2.722499 1.500564 0.000000 5 C 2.419086 2.745880 2.722619 1.814454 0.000000 6 C 1.348574 2.419129 2.964771 2.601080 1.465958 7 H 1.085659 2.204459 3.359286 3.877876 3.424802 8 H 2.174142 1.089005 2.381485 3.612165 3.831961 9 H 2.828153 2.312321 1.091205 2.194088 3.461031 10 H 3.354422 3.460644 2.194086 1.091197 2.312451 11 H 3.369870 3.831954 3.612298 2.381650 1.088997 12 H 2.133686 3.424855 3.878209 3.359346 2.204455 13 H 2.764611 2.671080 2.922062 2.301193 1.095148 14 H 3.900879 3.456635 2.196292 1.090662 2.301740 15 H 3.457072 2.301700 1.090671 2.196266 3.456520 16 H 2.174378 1.095156 2.301146 2.922254 2.671153 6 7 8 9 10 6 C 0.000000 7 H 2.133681 0.000000 8 H 3.369897 2.464547 0.000000 9 H 3.355006 3.272970 2.558976 0.000000 10 H 2.827926 4.092635 4.291488 2.414623 0.000000 11 H 2.174146 4.286302 4.915720 4.291940 2.559303 12 H 1.085659 2.501864 4.286337 4.093436 3.272832 13 H 2.174400 3.832257 3.720267 3.862207 3.114056 14 H 3.457031 4.879733 4.323690 3.013240 1.797823 15 H 3.900968 4.213556 2.605561 1.797809 3.013339 16 H 2.764602 3.045967 1.792970 3.113988 3.862194 11 12 13 14 15 11 H 0.000000 12 H 2.464579 0.000000 13 H 1.792977 3.046001 0.000000 14 H 2.605462 4.213477 2.460100 0.000000 15 H 4.323541 4.879934 3.359338 2.421815 0.000000 16 H 3.720324 3.832222 2.161604 3.359840 2.459994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195976 4.1871356 2.5869266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247069781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501305341705E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227884 0.004439995 -0.005496916 2 6 -0.059533999 0.018453697 -0.022230865 3 6 0.058676198 -0.019481953 0.026336423 4 6 0.058710328 0.019391365 0.026352757 5 6 -0.059574271 -0.018356094 -0.022239595 6 6 0.000214900 -0.004445817 -0.005501859 7 1 0.002359253 -0.001278652 0.003571041 8 1 -0.001945363 0.001006046 -0.001253509 9 1 -0.001013022 0.001779960 0.000360029 10 1 -0.001014257 -0.001774957 0.000361605 11 1 -0.001949952 -0.001003443 -0.001255704 12 1 0.002358955 0.001273135 0.003569195 13 1 0.002315336 0.001437518 0.000027223 14 1 -0.001074346 -0.001774465 -0.001313015 15 1 -0.001067784 0.001774368 -0.001312262 16 1 0.002310141 -0.001440701 0.000025451 ------------------------------------------------------------------- Cartesian Forces: Max 0.059574271 RMS 0.019354877 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660988 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09012 # 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 1.243836 -0.674215 -0.300577 2 6 0 0.195406 -1.367728 0.467970 3 6 0 -1.336924 -0.754517 -0.187065 4 6 0 -1.335518 0.756800 -0.187323 5 6 0 0.197890 1.367413 0.468016 6 6 0 1.245119 0.672071 -0.300482 7 1 0 1.884716 -1.257097 -0.953751 8 1 0 0.194461 -2.454525 0.376351 9 1 0 -1.391688 -1.200083 -1.183560 10 1 0 -1.389142 1.202129 -1.183977 11 1 0 0.198846 2.454207 0.376457 12 1 0 1.887154 1.253830 -0.953523 13 1 0 0.144910 1.085503 1.527043 14 1 0 -2.084213 1.206738 0.468590 15 1 0 -2.086347 -1.202795 0.469170 16 1 0 0.143142 -1.085819 1.527042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473374 0.000000 3 C 2.584503 1.775707 0.000000 4 C 2.951897 2.699399 1.511318 0.000000 5 C 2.419294 2.735142 2.699514 1.775854 0.000000 6 C 1.346286 2.419338 2.952112 2.584507 1.473356 7 H 1.084950 2.210724 3.349532 3.874674 3.428536 8 H 2.174608 1.090652 2.356397 3.601551 3.823039 9 H 2.828812 2.296633 1.092946 2.196596 3.441874 10 H 3.351661 3.441495 2.196594 1.092938 2.296752 11 H 3.367106 3.823032 3.601674 2.356547 1.090644 12 H 2.134843 3.428589 3.874997 3.349585 2.210721 13 H 2.764858 2.672551 2.918848 2.288834 1.097187 14 H 3.899425 3.438683 2.198828 1.092342 2.287753 15 H 3.458615 2.287706 1.092351 2.198803 3.438562 16 H 2.172817 1.097195 2.288781 2.919029 2.672618 6 7 8 9 10 6 C 0.000000 7 H 2.134838 0.000000 8 H 3.367133 2.461700 0.000000 9 H 3.352244 3.284948 2.553980 0.000000 10 H 2.828579 4.101090 4.279432 2.402214 0.000000 11 H 2.174613 4.287819 4.908734 4.279870 2.554282 12 H 1.084950 2.510928 4.287852 4.101879 3.284798 13 H 2.172840 3.830018 3.722680 3.864247 3.117137 14 H 3.458583 4.883230 4.313434 3.000330 1.792797 15 H 3.899506 4.218648 2.603369 1.792784 3.000441 16 H 2.764846 3.035910 1.788876 3.117069 3.864224 11 12 13 14 15 11 H 0.000000 12 H 2.461735 0.000000 13 H 1.788884 3.035944 0.000000 14 H 2.603273 4.218576 2.470630 0.000000 15 H 4.313277 4.883418 3.366587 2.409534 0.000000 16 H 3.722732 3.829979 2.171324 3.367084 2.470505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418006 4.2379301 2.6054988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616064713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399733093984E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849237 0.003217021 -0.004719973 2 6 -0.056195975 0.017766389 -0.022372488 3 6 0.056204268 -0.016885090 0.025606316 4 6 0.056237272 0.016800046 0.025624189 5 6 -0.056239104 -0.017675977 -0.022382606 6 6 -0.000860368 -0.003221018 -0.004724812 7 1 0.002276930 -0.001263184 0.003666905 8 1 -0.002053958 0.000976582 -0.001341144 9 1 -0.000577416 0.001775938 0.000525517 10 1 -0.000578884 -0.001771706 0.000527126 11 1 -0.002058247 -0.000973769 -0.001343172 12 1 0.002276812 0.001257888 0.003665264 13 1 0.001835007 0.001341811 -0.000264962 14 1 -0.000626690 -0.001749050 -0.001100192 15 1 -0.000620758 0.001748294 -0.001099664 16 1 0.001830346 -0.001344177 -0.000266304 ------------------------------------------------------------------- Cartesian Forces: Max 0.056239104 RMS 0.018427825 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489163 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35140 # 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 1.243420 -0.673339 -0.301937 2 6 0 0.178388 -1.362323 0.460975 3 6 0 -1.319775 -0.759402 -0.179195 4 6 0 -1.318358 0.761659 -0.179448 5 6 0 0.180859 1.362035 0.461017 6 6 0 1.244700 0.671194 -0.301844 7 1 0 1.893121 -1.261814 -0.940010 8 1 0 0.186661 -2.450989 0.371186 9 1 0 -1.393143 -1.193560 -1.181513 10 1 0 -1.390603 1.195621 -1.181924 11 1 0 0.191030 2.450682 0.371285 12 1 0 1.895560 1.258528 -0.939788 13 1 0 0.150927 1.090311 1.525800 14 1 0 -2.085949 1.200385 0.465008 15 1 0 -2.088062 -1.196445 0.465589 16 1 0 0.149143 -1.090635 1.525795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480211 0.000000 3 C 2.567574 1.737189 0.000000 4 C 2.938865 2.676134 1.521062 0.000000 5 C 2.419480 2.724359 2.676242 1.737325 0.000000 6 C 1.344533 2.419525 2.939077 2.567573 1.480194 7 H 1.084229 2.216567 3.339754 3.871240 3.432099 8 H 2.174828 1.092394 2.331038 3.590180 3.814087 9 H 2.827675 2.279465 1.094768 2.198320 3.421470 10 H 3.347456 3.421100 2.198317 1.094761 2.279570 11 H 3.364560 3.814081 3.590292 2.331171 1.092386 12 H 2.136410 3.432152 3.871552 3.339800 2.216566 13 H 2.764892 2.673952 2.914003 2.274793 1.099315 14 H 3.896632 3.419753 2.200633 1.094074 2.272568 15 H 3.458541 2.272517 1.094083 2.200611 3.419626 16 H 2.170756 1.099323 2.274736 2.914173 2.674014 6 7 8 9 10 6 C 0.000000 7 H 2.136405 0.000000 8 H 3.364587 2.458736 0.000000 9 H 3.348036 3.295833 2.547112 0.000000 10 H 2.827435 4.108571 4.265874 2.389183 0.000000 11 H 2.174834 4.289433 4.901674 4.266297 2.547391 12 H 1.084229 2.520343 4.289464 4.109347 3.295672 13 H 2.170779 3.827265 3.724946 3.863906 3.117559 14 H 3.458515 4.885643 4.301871 2.986969 1.787711 15 H 3.896707 4.222535 2.599453 1.787698 2.987093 16 H 2.764877 3.025055 1.784683 3.117492 3.863874 11 12 13 14 15 11 H 0.000000 12 H 2.458773 0.000000 13 H 1.784691 3.025089 0.000000 14 H 2.599358 4.222469 2.478107 0.000000 15 H 4.301708 4.885817 3.371405 2.396831 0.000000 16 H 3.724993 3.827223 2.180946 3.371895 2.477966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656873 4.2911017 2.6245543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217988225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304344270079E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001741602 0.002289164 -0.003942159 2 6 -0.051354856 0.016368524 -0.021744220 3 6 0.052108170 -0.014062297 0.024123373 4 6 0.052139572 0.013985548 0.024142263 5 6 -0.051399462 -0.016287879 -0.021755479 6 6 -0.001751603 -0.002291662 -0.003946903 7 1 0.002150640 -0.001211697 0.003689689 8 1 -0.002088425 0.000901804 -0.001404181 9 1 -0.000202838 0.001728925 0.000630016 10 1 -0.000204460 -0.001725391 0.000631645 11 1 -0.002092320 -0.000898922 -0.001406029 12 1 0.002150603 0.001206730 0.003688245 13 1 0.001379254 0.001244654 -0.000487001 14 1 -0.000236523 -0.001673270 -0.000865814 15 1 -0.000231327 0.001672043 -0.000865521 16 1 0.001375179 -0.001246275 -0.000487924 ------------------------------------------------------------------- Cartesian Forces: Max 0.052139572 RMS 0.017000809 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431277 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61269 # 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 1.242687 -0.672657 -0.303164 2 6 0 0.161590 -1.356982 0.453628 3 6 0 -1.302598 -0.763768 -0.171178 4 6 0 -1.301171 0.766001 -0.171424 5 6 0 0.164045 1.356720 0.453666 6 6 0 1.243964 0.670511 -0.303072 7 1 0 1.901793 -1.266731 -0.924963 8 1 0 0.178097 -2.447496 0.365290 9 1 0 -1.393363 -1.186656 -1.178948 10 1 0 -1.390829 1.188730 -1.179352 11 1 0 0.182451 2.447201 0.365382 12 1 0 1.904231 1.263425 -0.924746 13 1 0 0.155763 1.095225 1.523658 14 1 0 -2.086395 1.193798 0.462047 15 1 0 -2.088488 -1.189863 0.462628 16 1 0 0.153964 -1.095553 1.523649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486542 0.000000 3 C 2.550333 1.698862 0.000000 4 C 2.925458 2.652813 1.529769 0.000000 5 C 2.419635 2.713703 2.652912 1.698984 0.000000 6 C 1.343168 2.419681 2.925668 2.550326 1.486526 7 H 1.083503 2.221928 3.330058 3.867661 3.435532 8 H 2.174911 1.094211 2.305471 3.578108 3.805269 9 H 2.824881 2.261016 1.096664 2.199198 3.399958 10 H 3.341837 3.399600 2.199192 1.096658 2.261107 11 H 3.362226 3.805263 3.578210 2.305587 1.094203 12 H 2.138321 3.435585 3.867962 3.330094 2.221930 13 H 2.764794 2.675502 2.907772 2.259280 1.101513 14 H 3.892556 3.399998 2.201676 1.095843 2.256346 15 H 3.456973 2.256293 1.095851 2.201657 3.399864 16 H 2.168273 1.101520 2.259224 2.907933 2.675558 6 7 8 9 10 6 C 0.000000 7 H 2.138316 0.000000 8 H 3.362253 2.455623 0.000000 9 H 3.342412 3.305900 2.538479 0.000000 10 H 2.824633 4.115260 4.250834 2.375387 0.000000 11 H 2.174918 4.291202 4.894699 4.251242 2.538732 12 H 1.083503 2.530158 4.291231 4.116022 3.305726 13 H 2.168295 3.824029 3.727356 3.861457 3.115598 14 H 3.456954 4.887090 4.289092 2.973167 1.782702 15 H 3.892624 4.225359 2.593939 1.782690 2.973303 16 H 2.764777 3.013289 1.780485 3.115534 3.861418 11 12 13 14 15 11 H 0.000000 12 H 2.455663 0.000000 13 H 1.780493 3.013322 0.000000 14 H 2.593844 4.225297 2.482742 0.000000 15 H 4.288923 4.887252 3.374029 2.383663 0.000000 16 H 3.727399 3.823984 2.190779 3.374513 2.482589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911035 4.3465373 2.6439865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038360953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217767425363E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408293 0.001589922 -0.003163908 2 6 -0.044953779 0.014217505 -0.020283863 3 6 0.046296773 -0.011026110 0.021841173 4 6 0.046325630 0.010960374 0.021860315 5 6 -0.044997887 -0.014149114 -0.020295777 6 6 -0.002417728 -0.001591310 -0.003168563 7 1 0.001985734 -0.001121771 0.003629726 8 1 -0.002039114 0.000779168 -0.001440627 9 1 0.000086402 0.001638975 0.000668768 10 1 0.000084701 -0.001636034 0.000670390 11 1 -0.002042516 -0.000776360 -0.001442277 12 1 0.001985673 0.001117230 0.003628470 13 1 0.000973380 0.001156639 -0.000629723 14 1 0.000073362 -0.001548353 -0.000621954 15 1 0.000077747 0.001546876 -0.000621892 16 1 0.000969916 -0.001157637 -0.000630259 ------------------------------------------------------------------- Cartesian Forces: Max 0.046325630 RMS 0.015042858 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509073 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87397 # 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 1.241624 -0.672114 -0.304263 2 6 0 0.145079 -1.351834 0.445905 3 6 0 -1.285454 -0.767555 -0.163002 4 6 0 -1.284016 0.769764 -0.163240 5 6 0 0.147517 1.351597 0.445938 6 6 0 1.242898 0.669968 -0.304173 7 1 0 1.910963 -1.271899 -0.908130 8 1 0 0.168668 -2.444161 0.358374 9 1 0 -1.392476 -1.179225 -1.175952 10 1 0 -1.389950 1.181312 -1.176348 11 1 0 0.173007 2.443878 0.358458 12 1 0 1.913401 1.268572 -0.907919 13 1 0 0.159567 1.100523 1.520692 14 1 0 -2.085648 1.186911 0.459791 15 1 0 -2.087721 -1.182983 0.460372 16 1 0 0.157752 -1.100856 1.520682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492375 0.000000 3 C 2.532822 1.660895 0.000000 4 C 2.911659 2.629552 1.537320 0.000000 5 C 2.419769 2.703432 2.629642 1.660998 0.000000 6 C 1.342083 2.419815 2.911866 2.532807 1.492362 7 H 1.082780 2.226690 3.320641 3.864083 3.438892 8 H 2.174965 1.096083 2.279760 3.565345 3.796826 9 H 2.820548 2.241493 1.098633 2.199070 3.377450 10 H 3.334803 3.377107 2.199062 1.098627 2.241566 11 H 3.360142 3.796822 3.565436 2.279856 1.096075 12 H 2.140548 3.438943 3.864374 3.320667 2.226695 13 H 2.764698 2.677579 2.900453 2.242535 1.103757 14 H 3.887222 3.379579 2.201844 1.097631 2.239272 15 H 3.454012 2.239223 1.097638 2.201830 3.379437 16 H 2.165415 1.103764 2.242482 2.900604 2.677630 6 7 8 9 10 6 C 0.000000 7 H 2.140543 0.000000 8 H 3.360169 2.452310 0.000000 9 H 3.335372 3.315573 2.528119 0.000000 10 H 2.820293 4.121434 4.234231 2.360539 0.000000 11 H 2.174972 4.293220 4.888041 4.234623 2.528347 12 H 1.082779 2.540472 4.293248 4.122181 3.315388 13 H 2.165437 3.820334 3.730396 3.857199 3.111521 14 H 3.453996 4.887725 4.275150 2.958841 1.777914 15 H 3.887284 4.227314 2.586941 1.777902 2.958991 16 H 2.764679 3.000355 1.776386 3.111460 3.857155 11 12 13 14 15 11 H 0.000000 12 H 2.452351 0.000000 13 H 1.776393 3.000388 0.000000 14 H 2.586843 4.227255 2.484747 0.000000 15 H 4.274974 4.887875 3.374757 2.369894 0.000000 16 H 3.730434 3.820287 2.201379 3.375235 2.484583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178697 4.4041546 2.6636452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061901293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142839758317E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002797044 0.001056363 -0.002370690 2 6 -0.036897713 0.011258089 -0.017920210 3 6 0.038628166 -0.007782537 0.018696068 4 6 0.038652804 0.007730460 0.018714332 5 6 -0.036938467 -0.011204284 -0.017931933 6 6 -0.002806317 -0.001057120 -0.002375258 7 1 0.001782871 -0.000985765 0.003467557 8 1 -0.001893534 0.000605980 -0.001447494 9 1 0.000270297 0.001500065 0.000639800 10 1 0.000268585 -0.001497585 0.000641358 11 1 -0.001896318 -0.000603394 -0.001448916 12 1 0.001782671 0.000981749 0.003466471 13 1 0.000636578 0.001086452 -0.000687178 14 1 0.000285090 -0.001370705 -0.000378186 15 1 0.000288619 0.001369219 -0.000378338 16 1 0.000633713 -0.001086986 -0.000687382 ------------------------------------------------------------------- Cartesian Forces: Max 0.038652804 RMS 0.012512113 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813468 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13524 # 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 1.240191 -0.671674 -0.305217 2 6 0 0.128991 -1.347121 0.437717 3 6 0 -1.268453 -0.770611 -0.154631 4 6 0 -1.267004 0.772798 -0.154861 5 6 0 0.131410 1.346907 0.437745 6 6 0 1.241459 0.669527 -0.305130 7 1 0 1.921107 -1.277393 -0.888612 8 1 0 0.158146 -2.441191 0.349827 9 1 0 -1.390645 -1.171001 -1.172595 10 1 0 -1.388130 1.173101 -1.172982 11 1 0 0.162472 2.440923 0.349904 12 1 0 1.923543 1.274043 -0.888407 13 1 0 0.162540 1.106775 1.516930 14 1 0 -2.083787 1.179591 0.458412 15 1 0 -2.085842 -1.175670 0.458991 16 1 0 0.160710 -1.107110 1.516918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497647 0.000000 3 C 2.515106 1.623603 0.000000 4 C 2.897435 2.606531 1.543410 0.000000 5 C 2.419929 2.694029 2.606608 1.623682 0.000000 6 C 1.341202 2.419975 2.897638 2.515081 1.497636 7 H 1.082077 2.230626 3.311925 3.860793 3.442265 8 H 2.175108 1.097983 2.253997 3.551829 3.789213 9 H 2.814777 2.221130 1.100679 2.197595 3.354058 10 H 3.326301 3.353733 2.197585 1.100675 2.221182 11 H 3.358411 3.789210 3.551908 2.254069 1.097977 12 H 2.143104 3.442313 3.861071 3.311937 2.230634 13 H 2.764857 2.680939 2.892479 2.224864 1.106017 14 H 3.880611 3.358733 2.200881 1.099417 2.221603 15 H 3.449713 2.221561 1.099423 2.200872 3.358579 16 H 2.162189 1.106023 2.224818 2.892623 2.680984 6 7 8 9 10 6 C 0.000000 7 H 2.143099 0.000000 8 H 3.358438 2.448711 0.000000 9 H 3.326863 3.325608 2.515931 0.000000 10 H 2.814514 4.127570 4.215807 2.344103 0.000000 11 H 2.175115 4.295648 4.882117 4.216179 2.516131 12 H 1.082076 2.551437 4.295674 4.128298 3.325409 13 H 2.162210 3.816209 3.734999 3.851518 3.105576 14 H 3.449699 4.887782 4.260061 2.943791 1.773535 15 H 3.880666 4.228714 2.578555 1.773526 2.943954 16 H 2.764836 2.985728 1.772535 3.105522 3.851471 11 12 13 14 15 11 H 0.000000 12 H 2.448753 0.000000 13 H 1.772541 2.985759 0.000000 14 H 2.578451 4.228656 2.484300 0.000000 15 H 4.259878 4.887918 3.374020 2.355262 0.000000 16 H 3.735033 3.816158 2.213886 3.374493 2.484131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456946 4.4638626 2.6832417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265038919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.826022147197E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002820245 0.000633580 -0.001530139 2 6 -0.027129800 0.007446915 -0.014592550 3 6 0.028966005 -0.004392932 0.014630748 4 6 0.028983822 0.004356917 0.014646510 5 6 -0.027163139 -0.007409643 -0.014602735 6 6 -0.002829548 -0.000634308 -0.001534608 7 1 0.001534822 -0.000786848 0.003166095 8 1 -0.001632131 0.000380997 -0.001419249 9 1 0.000328323 0.001296350 0.000544371 10 1 0.000326664 -0.001294206 0.000545768 11 1 -0.001634142 -0.000378787 -0.001420389 12 1 0.001534360 0.000783471 0.003165147 13 1 0.000384522 0.001041905 -0.000655770 14 1 0.000382816 -0.001129355 -0.000143568 15 1 0.000385471 0.001128110 -0.000143900 16 1 0.000382201 -0.001042166 -0.000655730 ------------------------------------------------------------------- Cartesian Forces: Max 0.028983822 RMS 0.009380642 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625357 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39646 # 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 1.238312 -0.671314 -0.305921 2 6 0 0.113682 -1.343446 0.428810 3 6 0 -1.251928 -0.772571 -0.145977 4 6 0 -1.250470 0.774739 -0.146197 5 6 0 0.116082 1.343253 0.428831 6 6 0 1.239574 0.669167 -0.305836 7 1 0 1.933332 -1.283262 -0.864505 8 1 0 0.146072 -2.439090 0.338115 9 1 0 -1.388210 -1.161483 -1.168901 10 1 0 -1.385707 1.163600 -1.169277 11 1 0 0.150384 2.438838 0.338184 12 1 0 1.935763 1.279886 -0.864307 13 1 0 0.165039 1.115421 1.512280 14 1 0 -2.080863 1.171627 0.458365 15 1 0 -2.082900 -1.167715 0.458941 16 1 0 0.163191 -1.115758 1.512268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502127 0.000000 3 C 2.497425 1.587819 0.000000 4 C 2.882814 2.584232 1.547311 0.000000 5 C 2.420277 2.686700 2.584292 1.587869 0.000000 6 C 1.340481 2.420320 2.883010 2.497388 1.502120 7 H 1.081457 2.233251 3.304992 3.858488 3.445823 8 H 2.175501 1.099868 2.228460 3.537455 3.783550 9 H 2.807778 2.200334 1.102814 2.194049 3.330067 10 H 3.316289 3.329765 2.194038 1.102813 2.200362 11 H 3.357306 3.783548 3.537519 2.228507 1.099864 12 H 2.146023 3.445867 3.858750 3.304986 2.233262 13 H 2.765898 2.687485 2.884810 2.206870 1.108226 14 H 3.872659 3.338038 2.198243 1.101167 2.203836 15 H 3.444107 2.203806 1.101171 2.198240 3.337871 16 H 2.158524 1.108230 2.206834 2.884948 2.687525 6 7 8 9 10 6 C 0.000000 7 H 2.146017 0.000000 8 H 3.357333 2.444695 0.000000 9 H 3.316837 3.337683 2.501479 0.000000 10 H 2.807507 4.134736 4.194992 2.325085 0.000000 11 H 2.175508 4.298767 4.877931 4.195341 2.501649 12 H 1.081456 2.563149 4.298790 4.135439 3.337468 13 H 2.158545 3.811778 3.743471 3.845206 3.098045 14 H 3.444093 4.887763 4.243935 2.927656 1.769894 15 H 3.872706 4.230245 2.568912 1.769888 2.927832 16 H 2.765874 2.968249 1.769219 3.098000 3.845159 11 12 13 14 15 11 H 0.000000 12 H 2.444735 0.000000 13 H 1.769223 2.968278 0.000000 14 H 2.568800 4.230185 2.481526 0.000000 15 H 4.243744 4.887881 3.372753 2.339343 0.000000 16 H 3.743501 3.811723 2.231181 3.373222 2.481355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737251 4.5252287 2.7019294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575185966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400312217755E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.002302967 0.000274268 -0.000578265 2 6 -0.015863846 0.002850408 -0.010327783 3 6 0.017372429 -0.001135687 0.009675132 4 6 0.017380165 0.001117393 0.009686244 5 6 -0.015884451 -0.002830587 -0.010334526 6 6 -0.002312119 -0.000275781 -0.000582601 7 1 0.001214095 -0.000489662 0.002651304 8 1 -0.001221180 0.000112157 -0.001343533 9 1 0.000233140 0.000994176 0.000392356 10 1 0.000231608 -0.000992285 0.000393428 11 1 -0.001222215 -0.000110496 -0.001344299 12 1 0.001213234 0.000487083 0.002650430 13 1 0.000229282 0.001029477 -0.000538154 14 1 0.000351829 -0.000801952 0.000069359 15 1 0.000353621 0.000801168 0.000068909 16 1 0.000227376 -0.001029681 -0.000538000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017380165 RMS 0.005718631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005013063 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65739 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236073 -0.671044 -0.305738 2 6 0 0.100611 -1.343004 0.418395 3 6 0 -1.237562 -0.772566 -0.136928 4 6 0 -1.236100 0.774722 -0.137138 5 6 0 0.102995 1.342825 0.418410 6 6 0 1.237323 0.668894 -0.305659 7 1 0 1.950690 -1.288869 -0.831612 8 1 0 0.131906 -2.439618 0.318150 9 1 0 -1.386821 -1.149995 -1.164683 10 1 0 -1.384339 1.152139 -1.165046 11 1 0 0.136212 2.439385 0.318211 12 1 0 1.953105 1.285456 -0.831426 13 1 0 0.168007 1.131519 1.506311 14 1 0 -2.077007 1.163052 0.461289 15 1 0 -2.079022 -1.159146 0.461857 16 1 0 0.166132 -1.131861 1.506300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 C 2.481466 1.557078 0.000000 4 C 2.868851 2.565185 1.547288 0.000000 5 C 2.421555 2.685830 2.565224 1.557097 0.000000 6 C 1.339939 2.421590 2.869030 2.481415 1.505045 7 H 1.081170 2.233436 3.303650 3.859577 3.449978 8 H 2.176298 1.101631 2.204904 3.522884 3.783883 9 H 2.801206 2.180790 1.104994 2.187030 3.307550 10 H 3.305898 3.307280 2.187020 1.104995 2.180793 11 H 3.357644 3.783883 3.522930 2.204924 1.101629 12 H 2.149041 3.450013 3.859811 3.303622 2.233448 13 H 2.770112 2.703954 2.881215 2.190832 1.110137 14 H 3.863772 3.320267 2.192977 1.102741 2.187822 15 H 3.437630 2.187806 1.102744 2.192979 3.320082 16 H 2.154207 1.110140 2.190810 2.881354 2.703990 6 7 8 9 10 6 C 0.000000 7 H 2.149036 0.000000 8 H 3.357667 2.440112 0.000000 9 H 3.306420 3.356963 2.483638 0.000000 10 H 2.800925 4.146338 4.171281 2.302135 0.000000 11 H 2.176304 4.302825 4.879005 4.171601 2.483774 12 H 1.081168 2.574327 4.302845 4.146998 3.356726 13 H 2.154227 3.808165 3.763781 3.841485 3.089717 14 H 3.437613 4.889361 4.228359 2.910382 1.767731 15 H 3.863801 4.234202 2.558997 1.767727 2.910573 16 H 2.770083 2.945357 1.767230 3.089683 3.841445 11 12 13 14 15 11 H 0.000000 12 H 2.440147 0.000000 13 H 1.767231 2.945384 0.000000 14 H 2.558874 4.234135 2.476520 0.000000 15 H 4.228158 4.889449 3.374488 2.322199 0.000000 16 H 3.763808 3.808105 2.263381 3.374959 2.476353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972963 4.5841422 2.7155815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561509331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165554067607E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900217 -0.000047545 0.000586522 2 6 -0.004776365 -0.001779032 -0.005696510 3 6 0.005268646 0.000923318 0.004423115 4 6 0.005265358 -0.000925077 0.004427810 5 6 -0.004780032 0.001783729 -0.005698204 6 6 -0.000908104 0.000044177 0.000582492 7 1 0.000732346 -0.000038737 0.001786724 8 1 -0.000623958 -0.000131646 -0.001187377 9 1 -0.000044364 0.000541576 0.000228323 10 1 -0.000045633 -0.000539984 0.000228855 11 1 -0.000623883 0.000132549 -0.001187618 12 1 0.000731046 0.000037279 0.001785787 13 1 0.000159302 0.001036145 -0.000374930 14 1 0.000193647 -0.000368798 0.000235140 15 1 0.000194630 0.000368538 0.000234684 16 1 0.000157581 -0.001036492 -0.000374813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698204 RMS 0.002190561 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014470705 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91531 # 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 1.235836 -0.670921 -0.301979 2 6 0 0.095079 -1.351076 0.406031 3 6 0 -1.232775 -0.770818 -0.128967 4 6 0 -1.231325 0.772981 -0.129169 5 6 0 0.097466 1.350902 0.406044 6 6 0 1.237067 0.668760 -0.301911 7 1 0 1.973503 -1.289181 -0.795024 8 1 0 0.120825 -2.446613 0.281362 9 1 0 -1.394277 -1.140448 -1.159191 10 1 0 -1.391828 1.142638 -1.159541 11 1 0 0.125147 2.446395 0.281424 12 1 0 1.975879 1.285720 -0.794867 13 1 0 0.172204 1.165194 1.498703 14 1 0 -2.073575 1.157455 0.471317 15 1 0 -2.075567 -1.153553 0.471871 16 1 0 0.170273 -1.165550 1.498692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505063 0.000000 3 C 2.476681 1.544706 0.000000 4 C 2.863843 2.560743 1.543800 0.000000 5 C 2.425891 2.701979 2.560756 1.544711 0.000000 6 C 1.339681 2.425914 2.863986 2.476624 1.505061 7 H 1.081431 2.230435 3.315502 3.868695 3.454290 8 H 2.176377 1.102907 2.192918 3.516053 3.799632 9 H 2.805844 2.170821 1.106378 2.179153 3.298800 10 H 3.305908 3.298563 2.179151 1.106380 2.170813 11 H 3.360305 3.799634 3.516082 2.192924 1.102906 12 H 2.149197 3.454310 3.868880 3.315451 2.230442 13 H 2.782999 2.744358 2.893340 2.184878 1.110845 14 H 3.859163 3.316633 2.187584 1.103534 2.180619 15 H 3.434700 2.180609 1.103536 2.187585 3.316429 16 H 2.150000 1.110848 2.184864 2.893495 2.744397 6 7 8 9 10 6 C 0.000000 7 H 2.149193 0.000000 8 H 3.360320 2.435297 0.000000 9 H 3.306378 3.390676 2.465116 0.000000 10 H 2.805563 4.167982 4.152956 2.283087 0.000000 11 H 2.176381 4.304613 4.893010 4.153247 2.465234 12 H 1.081429 2.574902 4.304626 4.168570 3.390415 13 H 2.150021 3.811800 3.811785 3.851526 3.084310 14 H 3.434684 4.895762 4.223834 2.898337 1.767681 15 H 3.859159 4.244807 2.555862 1.767680 2.898534 16 H 2.782969 2.920284 1.767896 3.084281 3.851506 11 12 13 14 15 11 H 0.000000 12 H 2.435320 0.000000 13 H 1.767897 2.920314 0.000000 14 H 2.555739 4.244732 2.469637 0.000000 15 H 4.223629 4.895804 3.388724 2.311009 0.000000 16 H 3.811815 3.811739 2.330745 3.389204 2.469474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963258 4.6134895 2.7083712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165259405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.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) = 0.587867400355E-03 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622930 -0.000149144 0.001532664 2 6 -0.000441489 -0.003137547 -0.003416875 3 6 -0.000126770 0.000308989 0.001843918 4 6 -0.000131015 -0.000305113 0.001845535 5 6 -0.000437622 0.003137387 -0.003416722 6 6 0.000618218 0.000144813 0.001529361 7 1 0.000260483 0.000239760 0.000836608 8 1 -0.000155110 -0.000055054 -0.000940515 9 1 -0.000301490 0.000150402 0.000177917 10 1 -0.000302316 -0.000149214 0.000178119 11 1 -0.000154794 0.000055377 -0.000940366 12 1 0.000259470 -0.000240124 0.000835600 13 1 0.000069622 0.000932539 -0.000337027 14 1 0.000075738 -0.000070461 0.000304607 15 1 0.000076181 0.000070321 0.000304214 16 1 0.000067963 -0.000932932 -0.000337039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416875 RMS 0.001135576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029664504 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16566 # 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 1.238653 -0.670811 -0.295367 2 6 0 0.093851 -1.361877 0.393590 3 6 0 -1.234576 -0.770309 -0.122831 4 6 0 -1.233139 0.772485 -0.123027 5 6 0 0.096253 1.361702 0.393604 6 6 0 1.239870 0.668636 -0.295311 7 1 0 1.991086 -1.285256 -0.770906 8 1 0 0.116437 -2.454583 0.240682 9 1 0 -1.410022 -1.136481 -1.152458 10 1 0 -1.407604 1.138722 -1.152800 11 1 0 0.120782 2.454373 0.240752 12 1 0 1.993425 1.281757 -0.770781 13 1 0 0.174389 1.203560 1.490339 14 1 0 -2.070564 1.155299 0.485910 15 1 0 -2.072540 -1.151405 0.486445 16 1 0 0.172388 -1.203932 1.490328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 C 2.481236 1.543167 0.000000 4 C 2.867500 2.565794 1.542794 0.000000 5 C 2.431227 2.723580 2.565790 1.543168 0.000000 6 C 1.339448 2.431240 2.867612 2.481177 1.504262 7 H 1.081589 2.227425 3.330175 3.879391 3.457291 8 H 2.174525 1.103584 2.189556 3.516761 3.819400 9 H 2.822576 2.168572 1.106795 2.176044 3.301529 10 H 3.318475 3.301316 2.176045 1.106797 2.168564 11 H 3.362117 3.819403 3.516782 2.189562 1.103583 12 H 2.146676 3.457302 3.879536 3.330113 2.227430 13 H 2.799047 2.791202 2.912672 2.184013 1.110829 14 H 3.859532 3.321053 2.185728 1.103916 2.178582 15 H 3.436015 2.178571 1.103918 2.185727 3.320841 16 H 2.147055 1.110833 2.184002 2.912842 2.791251 6 7 8 9 10 6 C 0.000000 7 H 2.146674 0.000000 8 H 3.362125 2.430009 0.000000 9 H 3.318897 3.425676 2.451185 0.000000 10 H 2.822302 4.191969 4.144434 2.275205 0.000000 11 H 2.174529 4.301896 4.908957 4.144711 2.451303 12 H 1.081588 2.567013 4.301903 4.192494 3.425404 13 H 2.147077 3.822017 3.866135 3.869177 3.081086 14 H 3.436004 4.902336 4.227807 2.893583 1.767813 15 H 3.859501 4.255808 2.559354 1.767811 2.893777 16 H 2.799025 2.903008 1.768862 3.081054 3.869177 11 12 13 14 15 11 H 0.000000 12 H 2.430024 0.000000 13 H 1.768862 2.903045 0.000000 14 H 2.559237 4.255733 2.459882 0.000000 15 H 4.227607 4.902342 3.406222 2.306705 0.000000 16 H 3.866174 3.821968 2.407493 3.406709 2.459724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809619 4.6164885 2.6887157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094947542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.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) = -0.138018592452E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000772293 -0.000065009 0.001579194 2 6 -0.000194271 -0.002408239 -0.002750057 3 6 -0.000514617 -0.000000582 0.001321696 4 6 -0.000516886 0.000003400 0.001323029 5 6 -0.000190661 0.002408062 -0.002750283 6 6 0.000769834 0.000062031 0.001576612 7 1 0.000217642 0.000129338 0.000457445 8 1 -0.000065669 0.000061903 -0.000736901 9 1 -0.000315331 0.000065259 0.000180548 10 1 -0.000315892 -0.000064338 0.000180763 11 1 -0.000065641 -0.000061644 -0.000736766 12 1 0.000217130 -0.000129671 0.000456750 13 1 0.000014497 0.000741632 -0.000326711 14 1 0.000087141 -0.000042723 0.000275924 15 1 0.000087362 0.000042488 0.000275567 16 1 0.000013069 -0.000741907 -0.000326810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750283 RMS 0.000917555 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 = 0.025172038 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42627 # 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 1.242477 -0.670665 -0.287917 2 6 0 0.092857 -1.372145 0.380547 3 6 0 -1.237325 -0.770108 -0.116804 4 6 0 -1.235897 0.772296 -0.116993 5 6 0 0.095276 1.371970 0.380560 6 6 0 1.243685 0.668479 -0.287872 7 1 0 2.007335 -1.281384 -0.749358 8 1 0 0.113166 -2.461086 0.199081 9 1 0 -1.428655 -1.133881 -1.144690 10 1 0 -1.426264 1.136174 -1.145023 11 1 0 0.117531 2.460883 0.199158 12 1 0 2.009646 1.277851 -0.749262 13 1 0 0.175460 1.242090 1.480877 14 1 0 -2.066881 1.153250 0.502534 15 1 0 -2.068845 -1.149367 0.503047 16 1 0 0.173385 -1.242476 1.480867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487687 1.542463 0.000000 4 C 2.872923 2.571334 1.542405 0.000000 5 C 2.436245 2.744116 2.571321 1.542462 0.000000 6 C 1.339144 2.436254 2.873014 2.487630 1.503511 7 H 1.082087 2.224893 3.345048 3.890506 3.460198 8 H 2.172122 1.104144 2.187011 3.517760 3.837391 9 H 2.843162 2.167514 1.107017 2.174127 3.305758 10 H 3.334887 3.305564 2.174130 1.107019 2.167506 11 H 3.362936 3.837396 3.517779 2.187017 1.104143 12 H 2.144318 3.460206 3.890624 3.344981 2.224897 13 H 2.815277 2.837564 2.932147 2.183076 1.110854 14 H 3.860483 3.325202 2.184272 1.104298 2.176611 15 H 3.437969 2.176600 1.104299 2.184271 3.324990 16 H 2.144416 1.110856 2.183068 2.932326 2.837623 6 7 8 9 10 6 C 0.000000 7 H 2.144316 0.000000 8 H 3.362941 2.424687 0.000000 9 H 3.335271 3.461801 2.438115 0.000000 10 H 2.842898 4.217906 4.137238 2.270055 0.000000 11 H 2.172127 4.298325 4.921970 4.137504 2.438233 12 H 1.082086 2.559235 4.298329 4.218379 3.461527 13 H 2.144436 3.833749 3.919233 3.887418 3.077675 14 H 3.437963 4.908554 4.231798 2.889921 1.767802 15 H 3.860436 4.266284 2.564015 1.767801 2.890110 16 H 2.815267 2.887696 1.769636 3.077641 3.887434 11 12 13 14 15 11 H 0.000000 12 H 2.424699 0.000000 13 H 1.769637 2.887739 0.000000 14 H 2.563902 4.266214 2.448089 0.000000 15 H 4.231605 4.908538 3.422297 2.302617 0.000000 16 H 3.919281 3.833715 2.484567 3.422781 2.447936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664735 4.6144401 2.6679525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857912578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715509877153E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645591 -0.000061048 0.001281060 2 6 -0.000137488 -0.001726538 -0.002148397 3 6 -0.000454502 -0.000026475 0.001008278 4 6 -0.000455783 0.000028166 0.001009393 5 6 -0.000134596 0.001726535 -0.002148713 6 6 0.000644446 0.000059119 0.001279288 7 1 0.000156375 0.000088188 0.000344941 8 1 -0.000045110 0.000124231 -0.000555398 9 1 -0.000255725 0.000046693 0.000171208 10 1 -0.000256129 -0.000046027 0.000171425 11 1 -0.000045269 -0.000124004 -0.000555345 12 1 0.000156112 -0.000088425 0.000344500 13 1 0.000000510 0.000566444 -0.000314897 14 1 0.000091057 -0.000038309 0.000213971 15 1 0.000091144 0.000038037 0.000213685 16 1 -0.000000632 -0.000566587 -0.000315000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148713 RMS 0.000705615 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 = 0.033008944 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68755 # 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 1.246549 -0.670509 -0.280285 2 6 0 0.091866 -1.381742 0.367245 3 6 0 -1.240267 -0.769905 -0.110748 4 6 0 -1.238846 0.772103 -0.110931 5 6 0 0.094302 1.381568 0.367255 6 6 0 1.247751 0.668312 -0.280251 7 1 0 2.023247 -1.277846 -0.727449 8 1 0 0.110055 -2.466150 0.157444 9 1 0 -1.448043 -1.131624 -1.136347 10 1 0 -1.445677 1.133966 -1.136670 11 1 0 0.114433 2.465955 0.157526 12 1 0 2.025539 1.274281 -0.727375 13 1 0 0.176269 1.280159 1.470498 14 1 0 -2.062737 1.151198 0.519767 15 1 0 -2.064691 -1.147329 0.520257 16 1 0 0.174119 -1.280554 1.470489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494570 1.541882 0.000000 4 C 2.878715 2.576527 1.542009 0.000000 5 C 2.440902 2.763311 2.576509 1.541880 0.000000 6 C 1.338821 2.440910 2.878791 2.494516 1.502811 7 H 1.082624 2.222472 3.359889 3.901748 3.462902 8 H 2.169690 1.104667 2.184616 3.518216 3.853467 9 H 2.864663 2.166717 1.107187 2.172422 3.309952 10 H 3.352254 3.309771 2.172426 1.107188 2.166710 11 H 3.363149 3.853474 3.518235 2.184621 1.104666 12 H 2.142176 3.462909 3.901848 3.359821 2.222477 13 H 2.831227 2.882709 2.951217 2.182107 1.110922 14 H 3.861356 3.328868 2.182806 1.104667 2.174660 15 H 3.439846 2.174650 1.104668 2.182804 3.328661 16 H 2.141839 1.110924 2.182100 2.951399 2.882775 6 7 8 9 10 6 C 0.000000 7 H 2.142175 0.000000 8 H 3.363151 2.419795 0.000000 9 H 3.352607 3.498347 2.425392 0.000000 10 H 2.864410 4.244731 4.129876 2.265592 0.000000 11 H 2.169695 4.294508 4.932108 4.130135 2.425506 12 H 1.082623 2.552128 4.294509 4.245162 3.498078 13 H 2.141857 3.845216 3.970306 3.905218 3.073989 14 H 3.439845 4.914374 4.235270 2.886492 1.767723 15 H 3.861300 4.276102 2.569133 1.767721 2.886675 16 H 2.831228 2.872319 1.770263 3.073952 3.905243 11 12 13 14 15 11 H 0.000000 12 H 2.419806 0.000000 13 H 1.770263 2.872365 0.000000 14 H 2.569022 4.276039 2.435912 0.000000 15 H 4.235089 4.914342 3.437668 2.298528 0.000000 16 H 3.970361 3.845197 2.560714 3.438141 2.435767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537170 4.6108835 2.6477815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652131583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115112667672E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 0.000468740 -0.000068817 0.000959302 2 6 -0.000092413 -0.001209187 -0.001582367 3 6 -0.000330207 -0.000038506 0.000743649 4 6 -0.000330902 0.000039480 0.000744497 5 6 -0.000090283 0.001209278 -0.001582644 6 6 0.000468292 0.000067574 0.000958243 7 1 0.000090868 0.000069832 0.000268664 8 1 -0.000031308 0.000160810 -0.000395066 9 1 -0.000185130 0.000036619 0.000150354 10 1 -0.000185414 -0.000036174 0.000150554 11 1 -0.000031571 -0.000160651 -0.000395074 12 1 0.000090731 -0.000069958 0.000268404 13 1 -0.000005004 0.000418081 -0.000293850 14 1 0.000084724 -0.000031235 0.000149727 15 1 0.000084735 0.000030974 0.000149530 16 1 -0.000005857 -0.000418122 -0.000293921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582644 RMS 0.000516435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045023736 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94885 # 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 1.250585 -0.670348 -0.272562 2 6 0 0.090881 -1.390915 0.353800 3 6 0 -1.243169 -0.769704 -0.104653 4 6 0 -1.241753 0.771908 -0.104828 5 6 0 0.093334 1.390743 0.353808 6 6 0 1.251783 0.668143 -0.272535 7 1 0 2.038706 -1.274522 -0.705058 8 1 0 0.107044 -2.470017 0.115707 9 1 0 -1.467517 -1.129490 -1.127607 10 1 0 -1.465176 1.131879 -1.127921 11 1 0 0.111432 2.469829 0.115789 12 1 0 2.040983 1.270926 -0.705001 13 1 0 0.176983 1.318196 1.459299 14 1 0 -2.058204 1.149196 0.537141 15 1 0 -2.060151 -1.145343 0.537608 16 1 0 0.174757 -1.318595 1.459290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501375 1.541353 0.000000 4 C 2.884439 2.581483 1.541612 0.000000 5 C 2.445336 2.781659 2.581464 1.541351 0.000000 6 C 1.338492 2.445345 2.884506 2.501323 1.502153 7 H 1.083149 2.220079 3.374319 3.912744 3.465445 8 H 2.167313 1.105174 2.182360 3.518233 3.868119 9 H 2.886173 2.165990 1.107345 2.170797 3.313974 10 H 3.369722 3.313805 2.170802 1.107346 2.165984 11 H 3.362916 3.868129 3.518254 2.182366 1.105173 12 H 2.140158 3.465452 3.912830 3.374253 2.220083 13 H 2.847151 2.927255 2.970202 2.181223 1.111022 14 H 3.861923 3.332318 2.181366 1.105017 2.172803 15 H 3.441362 2.172793 1.105018 2.181364 3.332119 16 H 2.139379 1.111024 2.181218 2.970382 2.927325 6 7 8 9 10 6 C 0.000000 7 H 2.140157 0.000000 8 H 3.362916 2.415404 0.000000 9 H 3.370049 3.534570 2.412900 0.000000 10 H 2.885932 4.271624 4.122152 2.261370 0.000000 11 H 2.167318 4.290494 4.939848 4.122404 2.413010 12 H 1.083148 2.545449 4.290493 4.272021 3.534309 13 H 2.139395 3.856506 4.020035 3.922706 3.070033 14 H 3.441367 4.919567 4.238468 2.883176 1.767601 15 H 3.861861 4.285036 2.574781 1.767599 2.883353 16 H 2.847162 2.856685 1.770755 3.069994 3.922737 11 12 13 14 15 11 H 0.000000 12 H 2.415415 0.000000 13 H 1.770756 2.856733 0.000000 14 H 2.574671 4.284982 2.423839 0.000000 15 H 4.238299 4.919526 3.453014 2.294540 0.000000 16 H 4.020095 3.856498 2.636791 3.453471 2.423701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416861 4.6071135 2.6284014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491177652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000078 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) = -0.146041624396E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290433 -0.000077691 0.000666532 2 6 -0.000050565 -0.000808166 -0.001062200 3 6 -0.000199731 -0.000050204 0.000507263 4 6 -0.000200065 0.000050737 0.000507815 5 6 -0.000049135 0.000808259 -0.001062400 6 6 0.000290339 0.000076948 0.000666003 7 1 0.000031753 0.000056927 0.000197109 8 1 -0.000019604 0.000186940 -0.000253144 9 1 -0.000117955 0.000028879 0.000126514 10 1 -0.000118141 -0.000028613 0.000126683 11 1 -0.000019936 -0.000186857 -0.000253172 12 1 0.000031674 -0.000056953 0.000196965 13 1 -0.000009177 0.000290499 -0.000272671 14 1 0.000074952 -0.000024462 0.000090758 15 1 0.000074924 0.000024241 0.000090647 16 1 -0.000009768 -0.000290483 -0.000272702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062400 RMS 0.000351487 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 = 0.066013045 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21017 # 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 1.254433 -0.670188 -0.264751 2 6 0 0.089914 -1.399840 0.340280 3 6 0 -1.245898 -0.769515 -0.098529 4 6 0 -1.244488 0.771725 -0.098697 5 6 0 0.092384 1.399670 0.340286 6 6 0 1.255628 0.667974 -0.264730 7 1 0 2.053504 -1.271327 -0.682415 8 1 0 0.104146 -2.472814 0.073769 9 1 0 -1.486780 -1.127408 -1.118554 10 1 0 -1.484460 1.129842 -1.118860 11 1 0 0.108542 2.472634 0.073848 12 1 0 2.055770 1.267701 -0.682371 13 1 0 0.177618 1.356532 1.447305 14 1 0 -2.053290 1.147238 0.554464 15 1 0 -2.055231 -1.143401 0.554911 16 1 0 0.175316 -1.356933 1.447296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.507818 1.540862 0.000000 4 C 2.889861 2.586315 1.541241 0.000000 5 C 2.449641 2.799511 2.586295 1.540860 0.000000 6 C 1.338163 2.449649 2.889920 2.507770 1.501519 7 H 1.083663 2.217680 3.388037 3.923205 3.467871 8 H 2.164998 1.105669 2.180260 3.517896 3.881662 9 H 2.907281 2.165267 1.107503 2.169222 3.317846 10 H 3.386908 3.317685 2.169227 1.107505 2.165261 11 H 3.362298 3.881673 3.517919 2.180264 1.105668 12 H 2.138215 3.467878 3.923282 3.387974 2.217685 13 H 2.863261 2.971663 2.989327 2.180483 1.111133 14 H 3.862018 3.335686 2.179960 1.105347 2.171063 15 H 3.442333 2.171054 1.105348 2.179958 3.335495 16 H 2.137105 1.111135 2.180478 2.989503 2.971735 6 7 8 9 10 6 C 0.000000 7 H 2.138213 0.000000 8 H 3.362297 2.411510 0.000000 9 H 3.387214 3.569950 2.400582 0.000000 10 H 2.907051 4.298056 4.114020 2.257252 0.000000 11 H 2.165003 4.286264 4.945450 4.114266 2.400687 12 H 1.083662 2.539029 4.286261 4.298426 3.569700 13 H 2.137120 3.867855 4.068893 3.940027 3.065794 14 H 3.442342 4.923930 4.241506 2.879920 1.767451 15 H 3.861953 4.292906 2.581036 1.767449 2.880091 16 H 2.863277 2.840878 1.771111 3.065752 3.940059 11 12 13 14 15 11 H 0.000000 12 H 2.411520 0.000000 13 H 1.771112 2.840927 0.000000 14 H 2.580927 4.292860 2.412037 0.000000 15 H 4.241349 4.923882 3.468667 2.290640 0.000000 16 H 4.068956 3.867854 2.713466 3.469108 2.411906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296620 4.6038778 2.6098712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376742606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165851031196E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000135049 -0.000085813 0.000405973 2 6 -0.000014149 -0.000482614 -0.000597328 3 6 -0.000086646 -0.000060448 0.000298313 4 6 -0.000086739 0.000060702 0.000298571 5 6 -0.000013324 0.000482647 -0.000597420 6 6 0.000135112 0.000085457 0.000405747 7 1 -0.000016714 0.000045937 0.000131024 8 1 -0.000009738 0.000206414 -0.000126930 9 1 -0.000058687 0.000022359 0.000102779 10 1 -0.000058790 -0.000022239 0.000102905 11 1 -0.000010112 -0.000206386 -0.000126955 12 1 -0.000016765 -0.000045882 0.000130958 13 1 -0.000012770 0.000177277 -0.000252957 14 1 0.000063720 -0.000018533 0.000039159 15 1 0.000063681 0.000018361 0.000039125 16 1 -0.000013128 -0.000177239 -0.000252963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597420 RMS 0.000211633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109151482 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47150 # 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 1.258043 -0.670029 -0.256853 2 6 0 0.088971 -1.408569 0.326704 3 6 0 -1.248416 -0.769345 -0.092378 4 6 0 -1.247008 0.771560 -0.092544 5 6 0 0.091458 1.408402 0.326710 6 6 0 1.259237 0.667808 -0.256835 7 1 0 2.067583 -1.268229 -0.659623 8 1 0 0.101371 -2.474561 0.031618 9 1 0 -1.505742 -1.125363 -1.109215 10 1 0 -1.503436 1.127836 -1.109518 11 1 0 0.105772 2.474389 0.031697 12 1 0 2.069841 1.264576 -0.659586 13 1 0 0.178167 1.395239 1.434489 14 1 0 -2.047998 1.145317 0.571682 15 1 0 -2.049931 -1.141494 0.572116 16 1 0 0.175792 -1.395642 1.434479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513812 1.540403 0.000000 4 C 2.894903 2.591057 1.540906 0.000000 5 C 2.453842 2.816972 2.591038 1.540400 0.000000 6 C 1.337838 2.453851 2.894957 2.513767 1.500904 7 H 1.084169 2.215275 3.400956 3.933044 3.470198 8 H 2.162739 1.106150 2.178316 3.517221 3.894172 9 H 2.927859 2.164528 1.107665 2.167690 3.321579 10 H 3.403693 3.321423 2.167696 1.107666 2.164522 11 H 3.361303 3.894185 3.517248 2.178320 1.106149 12 H 2.136331 3.470205 3.933114 3.400896 2.215280 13 H 2.879601 3.016038 3.008635 2.179892 1.111245 14 H 3.861588 3.339010 2.178586 1.105655 2.169446 15 H 3.442698 2.169438 1.105656 2.178585 3.338823 16 H 2.135038 1.111247 2.179887 3.008808 3.016111 6 7 8 9 10 6 C 0.000000 7 H 2.136329 0.000000 8 H 3.361301 2.408120 0.000000 9 H 3.403986 3.604330 2.388441 0.000000 10 H 2.927637 4.323854 4.105467 2.253200 0.000000 11 H 2.162745 4.281801 4.948952 4.105712 2.388541 12 H 1.084168 2.532807 4.281797 4.324207 3.604087 13 H 2.135052 3.879338 4.116953 3.957197 3.061252 14 H 3.442711 4.927405 4.244405 2.876707 1.767282 15 H 3.861519 4.299671 2.587916 1.767280 2.876875 16 H 2.879622 2.824955 1.771334 3.061207 3.957230 11 12 13 14 15 11 H 0.000000 12 H 2.408129 0.000000 13 H 1.771336 2.825005 0.000000 14 H 2.587806 4.299632 2.400564 0.000000 15 H 4.244257 4.927351 3.484698 2.286812 0.000000 16 H 4.117018 3.879342 2.790882 3.485130 2.400438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174348 4.6014131 2.5921976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309488166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961603449E-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=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011161 -0.000093031 0.000175750 2 6 0.000016286 -0.000211578 -0.000190407 3 6 0.000001392 -0.000068589 0.000115872 4 6 0.000001476 0.000068625 0.000115847 5 6 0.000016618 0.000211527 -0.000190403 6 6 0.000011311 0.000092969 0.000175719 7 1 -0.000055092 0.000036502 0.000072268 8 1 -0.000001603 0.000219730 -0.000015157 9 1 -0.000008368 0.000016738 0.000080564 10 1 -0.000008407 -0.000016728 0.000080610 11 1 -0.000002003 -0.000219710 -0.000015168 12 1 -0.000055130 -0.000036381 0.000072245 13 1 -0.000015789 0.000075323 -0.000233860 14 1 0.000052051 -0.000013474 -0.000005006 15 1 0.000052039 0.000013364 -0.000004992 16 1 -0.000015944 -0.000075286 -0.000233884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233884 RMS 0.000105582 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 = 0.227938342 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73285 # 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 1.231327 -0.712441 -0.278585 2 6 0 0.369003 -1.415427 0.518478 3 6 0 -1.499944 -0.682317 -0.256125 4 6 0 -1.498631 0.684853 -0.256412 5 6 0 0.371561 1.414819 0.518528 6 6 0 1.232701 0.710339 -0.278471 7 1 0 1.813346 -1.221732 -1.046675 8 1 0 0.242283 -2.484051 0.408529 9 1 0 -1.310571 -1.244914 -1.162765 10 1 0 -1.308045 1.246703 -1.163256 11 1 0 0.246871 2.483697 0.408777 12 1 0 1.815888 1.218650 -1.046325 13 1 0 0.024643 1.036223 1.475334 14 1 0 -1.999069 1.251584 0.519188 15 1 0 -2.001553 -1.247716 0.519690 16 1 0 0.023199 -1.036380 1.475517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368614 0.000000 3 C 2.731530 2.151842 0.000000 4 C 3.066854 2.915422 1.367170 0.000000 5 C 2.428955 2.830248 2.915579 2.151976 0.000000 6 C 1.422781 2.428989 3.067139 2.731540 1.368599 7 H 1.089993 2.138539 3.448743 3.902406 3.388215 8 H 2.142180 1.081713 2.592946 3.676259 3.902563 9 H 2.743456 2.382566 1.083685 2.140291 3.567983 10 H 3.327056 3.567584 2.140287 1.083681 2.382800 11 H 3.414223 3.902579 3.676561 2.593279 1.081709 12 H 2.158760 3.388281 3.902926 3.448904 2.138534 13 H 2.755022 2.654194 2.876751 2.332974 1.085893 14 H 3.863845 3.566611 2.142478 1.083134 2.376244 15 H 3.372725 2.376481 1.083133 2.142449 3.566618 16 H 2.154387 1.085900 2.333219 2.877184 2.654348 6 7 8 9 10 6 C 0.000000 7 H 2.158746 0.000000 8 H 3.414239 2.485821 0.000000 9 H 3.327646 3.126159 2.532939 0.000000 10 H 2.743341 3.981186 4.335038 2.491619 0.000000 11 H 2.142188 4.278129 4.967750 4.335657 2.533615 12 H 1.089993 2.440383 4.278180 3.982142 3.126247 13 H 2.154399 3.828622 3.684802 3.734428 2.963531 14 H 3.372469 4.806634 4.357852 3.087961 1.818834 15 H 3.864122 4.124030 2.564309 1.818824 3.087943 16 H 2.755068 3.098456 1.811687 2.963606 3.734676 11 12 13 14 15 11 H 0.000000 12 H 2.485856 0.000000 13 H 1.811660 3.098483 0.000000 14 H 2.564087 4.123811 2.248557 0.000000 15 H 4.357885 4.807101 3.199235 2.499302 0.000000 16 H 3.684957 3.828652 2.072604 3.199831 2.248975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833998 3.8274716 2.4373660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258170146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000874 0.000000 -0.002917 Rot= 0.999999 0.000001 0.001452 0.000000 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) = 0.111876868950 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168218 -0.002596888 0.000635755 2 6 0.010105712 -0.003804937 0.003810866 3 6 -0.010443759 0.002454602 -0.004167233 4 6 -0.010448765 -0.002429632 -0.004164406 5 6 0.010104368 0.003787429 0.003816550 6 6 -0.000162679 0.002591255 0.000633242 7 1 -0.000230242 0.000161658 -0.000289801 8 1 0.000422650 -0.000211453 0.000279774 9 1 0.000353977 -0.000022259 0.000289173 10 1 0.000355382 0.000023337 0.000290457 11 1 0.000421882 0.000210012 0.000275561 12 1 -0.000232585 -0.000161932 -0.000291501 13 1 -0.000481361 -0.000060628 -0.000607912 14 1 0.000443204 0.000018408 0.000050765 15 1 0.000452865 -0.000022471 0.000056003 16 1 -0.000492430 0.000063497 -0.000617295 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448765 RMS 0.003367514 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 = 0.000022848 at pt 19 Maximum DWI gradient std dev = 0.032773821 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230751 -0.717099 -0.277200 2 6 0 0.386169 -1.421515 0.524206 3 6 0 -1.517252 -0.677249 -0.263010 4 6 0 -1.515953 0.679827 -0.263289 5 6 0 0.388731 1.420872 0.524267 6 6 0 1.232125 0.714990 -0.277092 7 1 0 1.809599 -1.219158 -1.052648 8 1 0 0.251662 -2.488813 0.414228 9 1 0 -1.303962 -1.246980 -1.159607 10 1 0 -1.301423 1.248782 -1.160081 11 1 0 0.256218 2.488429 0.414411 12 1 0 1.812082 1.216070 -1.052344 13 1 0 0.014642 1.034310 1.467190 14 1 0 -1.992633 1.253633 0.521715 15 1 0 -1.994996 -1.249803 0.522267 16 1 0 0.013035 -1.034393 1.467283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360798 0.000000 3 C 2.748329 2.190127 0.000000 4 C 3.081554 2.941744 1.357077 0.000000 5 C 2.433572 2.842389 2.941886 2.190254 0.000000 6 C 1.432090 2.433593 3.081818 2.748337 1.360794 7 H 1.090159 2.133909 3.461955 3.910055 3.387520 8 H 2.139079 1.081347 2.620968 3.691040 3.913635 9 H 2.735724 2.392119 1.083501 2.135630 3.580235 10 H 3.325067 3.579844 2.135630 1.083498 2.392334 11 H 3.421031 3.913644 3.691289 2.621242 1.081344 12 H 2.162391 3.387564 3.910521 3.462077 2.133911 13 H 2.754860 2.656751 2.875713 2.337292 1.085576 14 H 3.861639 3.579822 2.137776 1.082916 2.387230 15 H 3.365764 2.387350 1.082921 2.137769 3.579758 16 H 2.150984 1.085582 2.337359 2.875976 2.656832 6 7 8 9 10 6 C 0.000000 7 H 2.162381 0.000000 8 H 3.421050 2.488155 0.000000 9 H 3.325642 3.115521 2.537532 0.000000 10 H 2.735593 3.972497 4.342826 2.495764 0.000000 11 H 2.139079 4.279189 4.977245 4.343384 2.538109 12 H 1.090159 2.435230 4.279241 3.973393 3.115540 13 H 2.150988 3.827476 3.684739 3.720627 2.946282 14 H 3.365604 4.801071 4.365125 3.090984 1.818304 15 H 3.861826 4.117795 2.567935 1.818306 3.090998 16 H 2.754880 3.100296 1.811410 2.946223 3.720717 11 12 13 14 15 11 H 0.000000 12 H 2.488168 0.000000 13 H 1.811399 3.100302 0.000000 14 H 2.567794 4.117636 2.229614 0.000000 15 H 4.365087 4.801434 3.185702 2.503438 0.000000 16 H 3.684828 3.827489 2.068703 3.186200 2.229719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606687 3.7812830 2.4149741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313793280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000350 0.000000 -0.000119 Rot= 1.000000 0.000001 -0.000046 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) = 0.109542593167 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035480 -0.003471505 0.000852915 2 6 0.015320696 -0.005904722 0.005795124 3 6 -0.016022923 0.003392624 -0.006367807 4 6 -0.016028282 -0.003360642 -0.006366337 5 6 0.015328112 0.005875602 0.005796403 6 6 -0.000034942 0.003468938 0.000850376 7 1 -0.000276030 0.000218974 -0.000430066 8 1 0.000833420 -0.000403786 0.000505853 9 1 0.000378550 -0.000085179 0.000284481 10 1 0.000377862 0.000084868 0.000284793 11 1 0.000832983 0.000401929 0.000504514 12 1 -0.000278324 -0.000218836 -0.000431414 13 1 -0.000629573 -0.000049332 -0.000717389 14 1 0.000432118 0.000088302 0.000080001 15 1 0.000433783 -0.000088511 0.000079379 16 1 -0.000631971 0.000051277 -0.000720826 ------------------------------------------------------------------- Cartesian Forces: Max 0.016028282 RMS 0.005112995 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 = 0.000017216 at pt 45 Maximum DWI gradient std dev = 0.020714565 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 1.230732 -0.720881 -0.276234 2 6 0 0.403127 -1.428017 0.530444 3 6 0 -1.534972 -0.673406 -0.270033 4 6 0 -1.533678 0.676019 -0.270310 5 6 0 0.405696 1.427342 0.530507 6 6 0 1.232108 0.718769 -0.276128 7 1 0 1.806592 -1.216583 -1.058240 8 1 0 0.263944 -2.494454 0.421312 9 1 0 -1.299959 -1.248768 -1.157358 10 1 0 -1.297429 1.250566 -1.157831 11 1 0 0.268500 2.494045 0.421485 12 1 0 1.809052 1.213498 -1.057952 13 1 0 0.006837 1.033693 1.459951 14 1 0 -1.988817 1.255437 0.523068 15 1 0 -1.991177 -1.251613 0.523618 16 1 0 0.005204 -1.033750 1.460029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354881 0.000000 3 C 2.766118 2.228549 0.000000 4 C 3.097310 2.969746 1.349426 0.000000 5 C 2.438519 2.855360 2.969882 2.228669 0.000000 6 C 1.439650 2.438536 3.097566 2.766122 1.354878 7 H 1.090353 2.130337 3.475969 3.919207 3.387768 8 H 2.137010 1.081004 2.651466 3.709675 3.925876 9 H 2.731198 2.404435 1.083337 2.132201 3.594400 10 H 3.324969 3.594020 2.132201 1.083334 2.404657 11 H 3.427601 3.925884 3.709913 2.651724 1.081001 12 H 2.165030 3.387805 3.919657 3.476076 2.130338 13 H 2.755139 2.661024 2.878230 2.344125 1.085318 14 H 3.861375 3.594771 2.134343 1.082740 2.400688 15 H 3.361865 2.400804 1.082741 2.134337 3.594697 16 H 2.148119 1.085319 2.344163 2.878461 2.661086 6 7 8 9 10 6 C 0.000000 7 H 2.165022 0.000000 8 H 3.427618 2.490340 0.000000 9 H 3.325526 3.108299 2.547494 0.000000 10 H 2.731074 3.966320 4.353936 2.499335 0.000000 11 H 2.137010 4.280663 4.988501 4.354475 2.548060 12 H 1.090353 2.430082 4.280711 3.967188 3.108307 13 H 2.148125 3.826768 3.686828 3.710479 2.932734 14 H 3.361709 4.797557 4.375725 3.093445 1.817543 15 H 3.861549 4.114189 2.576953 1.817546 3.093454 16 H 2.755151 3.101630 1.810949 2.932643 3.710545 11 12 13 14 15 11 H 0.000000 12 H 2.490348 0.000000 13 H 1.810941 3.101636 0.000000 14 H 2.576810 4.114024 2.215752 0.000000 15 H 4.375674 4.797903 3.176697 2.507051 0.000000 16 H 3.686900 3.826776 2.067443 3.177168 2.215822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352864 3.7316342 2.3907840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975987343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106579058929 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419496 -0.003233113 0.000645755 2 6 0.017284049 -0.007019400 0.006929245 3 6 -0.018580918 0.002862577 -0.007358142 4 6 -0.018584444 -0.002826211 -0.007356400 5 6 0.017291996 0.006986587 0.006931159 6 6 0.000419908 0.003230235 0.000642873 7 1 -0.000229209 0.000234550 -0.000447947 8 1 0.001225968 -0.000540218 0.000697725 9 1 0.000178566 -0.000094382 0.000199468 10 1 0.000177756 0.000094458 0.000199327 11 1 0.001226248 0.000537791 0.000697038 12 1 -0.000231063 -0.000234350 -0.000449104 13 1 -0.000502163 0.000057734 -0.000662281 14 1 0.000203937 0.000098940 -0.000002534 15 1 0.000203993 -0.000099271 -0.000002691 16 1 -0.000504121 -0.000055924 -0.000663490 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584444 RMS 0.005837858 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011148036 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 1.231198 -0.723876 -0.275617 2 6 0 0.419822 -1.434775 0.537045 3 6 0 -1.552964 -0.670653 -0.277139 4 6 0 -1.551673 0.673302 -0.277415 5 6 0 0.422398 1.434068 0.537110 6 6 0 1.232574 0.721761 -0.275514 7 1 0 1.804491 -1.214093 -1.063245 8 1 0 0.279441 -2.500920 0.429799 9 1 0 -1.298998 -1.250265 -1.156211 10 1 0 -1.296477 1.252066 -1.156686 11 1 0 0.284002 2.500481 0.429966 12 1 0 1.806931 1.211009 -1.062969 13 1 0 0.001726 1.034591 1.454047 14 1 0 -1.988159 1.256967 0.523028 15 1 0 -1.990522 -1.253143 0.523577 16 1 0 0.000074 -1.034629 1.454115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350603 0.000000 3 C 2.784671 2.266861 0.000000 4 C 3.113917 2.999021 1.343956 0.000000 5 C 2.443646 2.868845 2.999152 2.266975 0.000000 6 C 1.445638 2.443659 3.114168 2.784669 1.350601 7 H 1.090566 2.127660 3.490815 3.929838 3.388816 8 H 2.135728 1.080682 2.684650 3.732132 3.939046 9 H 2.730278 2.419814 1.083151 2.129844 3.610566 10 H 3.327126 3.610196 2.129844 1.083148 2.420041 11 H 3.433876 3.939055 3.732363 2.684898 1.080680 12 H 2.166834 3.388848 3.930277 3.490909 2.127660 13 H 2.756001 2.667108 2.884774 2.354047 1.085044 14 H 3.863397 3.611654 2.131991 1.082541 2.417095 15 H 3.361297 2.417215 1.082542 2.131986 3.611575 16 H 2.145742 1.085045 2.354070 2.884986 2.667156 6 7 8 9 10 6 C 0.000000 7 H 2.166827 0.000000 8 H 3.433890 2.492164 0.000000 9 H 3.327667 3.105091 2.563403 0.000000 10 H 2.730162 3.963164 4.368678 2.502332 0.000000 11 H 2.135727 4.282478 5.001403 4.369204 2.563965 12 H 1.090566 2.425103 4.282522 3.964008 3.105094 13 H 2.145746 3.826656 3.691347 3.704848 2.923791 14 H 3.361136 4.796519 4.390036 3.095320 1.816560 15 H 3.863566 4.113593 2.592002 1.816563 3.095327 16 H 2.756008 3.102455 1.810326 2.923678 3.704902 11 12 13 14 15 11 H 0.000000 12 H 2.492168 0.000000 13 H 1.810319 3.102459 0.000000 14 H 2.591854 4.113418 2.208142 0.000000 15 H 4.389979 4.796856 3.173099 2.510111 0.000000 16 H 3.691409 3.826661 2.069221 3.173548 2.208195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079294 3.6791242 2.3651290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272670476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396558902 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807515 -0.002655561 0.000423616 2 6 0.017513983 -0.007303472 0.007298615 3 6 -0.019258254 0.002106703 -0.007596176 4 6 -0.019259922 -0.002069648 -0.007595004 5 6 0.017522495 0.007270386 0.007299847 6 6 0.000807201 0.002652602 0.000420780 7 1 -0.000154732 0.000227790 -0.000407749 8 1 0.001538043 -0.000617138 0.000828097 9 1 -0.000077728 -0.000087050 0.000088066 10 1 -0.000078541 0.000087494 0.000087818 11 1 0.001538700 0.000614204 0.000827776 12 1 -0.000156319 -0.000227669 -0.000408710 13 1 -0.000292080 0.000181959 -0.000527384 14 1 -0.000078171 0.000093613 -0.000105581 15 1 -0.000078649 -0.000093373 -0.000105872 16 1 -0.000293541 -0.000180839 -0.000528137 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259922 RMS 0.005979918 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007654941 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 1.232015 -0.726237 -0.275220 2 6 0 0.436240 -1.441569 0.543809 3 6 0 -1.571072 -0.668690 -0.284260 4 6 0 -1.569783 0.671373 -0.284534 5 6 0 0.438825 1.440832 0.543875 6 6 0 1.233390 0.724120 -0.275119 7 1 0 1.803216 -1.211699 -1.067622 8 1 0 0.297940 -2.507985 0.439443 9 1 0 -1.300908 -1.251511 -1.156123 10 1 0 -1.298395 1.253317 -1.156601 11 1 0 0.302509 2.507511 0.439608 12 1 0 1.805640 1.208616 -1.067356 13 1 0 -0.000876 1.036916 1.449538 14 1 0 -1.990493 1.258265 0.521704 15 1 0 -1.992863 -1.254435 0.522249 16 1 0 -0.002543 -1.036944 1.449601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347503 0.000000 3 C 2.803692 2.304853 0.000000 4 C 3.131050 3.028995 1.340064 0.000000 5 C 2.448725 2.882402 3.029121 2.304959 0.000000 6 C 1.450357 2.448734 3.131296 2.803685 1.347502 7 H 1.090800 2.125599 3.506328 3.941612 3.390340 8 H 2.134916 1.080399 2.720286 3.757772 3.952709 9 H 2.732691 2.437946 1.082966 2.128249 3.628412 10 H 3.331433 3.628053 2.128249 1.082964 2.438179 11 H 3.439780 3.952718 3.757998 2.720527 1.080397 12 H 2.167990 3.390367 3.942043 3.506411 2.125599 13 H 2.757448 2.674754 2.894938 2.366876 1.084762 14 H 3.867543 3.630238 2.130410 1.082340 2.436269 15 H 3.363746 2.436397 1.082340 2.130407 3.630157 16 H 2.143753 1.084763 2.366890 2.895137 2.674793 6 7 8 9 10 6 C 0.000000 7 H 2.167984 0.000000 8 H 3.439792 2.493483 0.000000 9 H 3.331959 3.105640 2.584738 0.000000 10 H 2.732581 3.962854 4.386689 2.504830 0.000000 11 H 2.134914 4.284435 5.015498 4.387203 2.585301 12 H 1.090800 2.420317 4.284475 3.963678 3.105639 13 H 2.143758 3.827155 3.698095 3.703573 2.919306 14 H 3.363579 4.797802 4.407758 3.096709 1.815415 15 H 3.867710 4.115790 2.612666 1.815418 3.096715 16 H 2.757451 3.102856 1.809606 2.919177 3.703623 11 12 13 14 15 11 H 0.000000 12 H 2.493485 0.000000 13 H 1.809600 3.102859 0.000000 14 H 2.612511 4.115604 2.206456 0.000000 15 H 4.407698 4.798134 3.174613 2.512701 0.000000 16 H 3.698149 3.827158 2.073861 3.175047 2.206504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797748 3.6248311 2.3385992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302922004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216482695 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063919 -0.002059001 0.000277018 2 6 0.016861898 -0.007058283 0.007168607 3 6 -0.018868734 0.001465271 -0.007405721 4 6 -0.018869201 -0.001429323 -0.007404920 5 6 0.016870285 0.007026534 0.007169420 6 6 0.001062998 0.002056028 0.000274301 7 1 -0.000082155 0.000211521 -0.000345540 8 1 0.001750225 -0.000640625 0.000895758 9 1 -0.000309303 -0.000073893 -0.000014525 10 1 -0.000310019 0.000074684 -0.000014814 11 1 0.001751050 0.000637325 0.000895650 12 1 -0.000083523 -0.000211497 -0.000346351 13 1 -0.000086526 0.000289649 -0.000377224 14 1 -0.000331238 0.000082241 -0.000196829 15 1 -0.000331908 -0.000081533 -0.000197120 16 1 -0.000087769 -0.000289097 -0.000377711 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869201 RMS 0.005805188 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= -0.0001485768 Current lowest Hessian eigenvalue = 0.0000209374 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490246 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 1.233089 -0.728098 -0.274941 2 6 0 0.452396 -1.448247 0.550600 3 6 0 -1.589204 -0.667275 -0.291350 4 6 0 -1.587916 0.669993 -0.291624 5 6 0 0.454988 1.447479 0.550667 6 6 0 1.234464 0.725978 -0.274843 7 1 0 1.802656 -1.209399 -1.071394 8 1 0 0.319076 -2.515416 0.449958 9 1 0 -1.305350 -1.252545 -1.156985 10 1 0 -1.302845 1.254362 -1.157465 11 1 0 0.323656 2.514903 0.450122 12 1 0 1.805065 1.206315 -1.071137 13 1 0 -0.001292 1.040503 1.446356 14 1 0 -1.995498 1.259371 0.519268 15 1 0 -1.997876 -1.255531 0.519809 16 1 0 -0.002973 -1.040526 1.446416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345219 0.000000 3 C 2.822996 2.342419 0.000000 4 C 3.148492 3.059273 1.337269 0.000000 5 C 2.453610 2.895726 3.059395 2.342519 0.000000 6 C 1.454076 2.453617 3.148734 2.822985 1.345219 7 H 1.091052 2.123938 3.522369 3.954254 3.392092 8 H 2.134339 1.080164 2.758024 3.785947 3.966503 9 H 2.738014 2.458417 1.082792 2.127168 3.647601 10 H 3.337657 3.647252 2.127169 1.082790 2.458655 11 H 3.445263 3.966513 3.786168 2.758258 1.080163 12 H 2.168649 3.392115 3.954678 3.522443 2.123938 13 H 2.759441 2.683671 2.908194 2.382273 1.084472 14 H 3.873574 3.650255 2.129353 1.082144 2.457896 15 H 3.368820 2.458032 1.082144 2.129350 3.650172 16 H 2.142085 1.084473 2.382284 2.908384 2.683703 6 7 8 9 10 6 C 0.000000 7 H 2.168644 0.000000 8 H 3.445273 2.494233 0.000000 9 H 3.338170 3.109483 2.610721 0.000000 10 H 2.737909 3.965054 4.407455 2.506908 0.000000 11 H 2.134338 4.286359 5.030321 4.407961 2.611284 12 H 1.091052 2.415716 4.286394 3.965860 3.109480 13 H 2.142089 3.828231 3.706752 3.706214 2.918846 14 H 3.368645 4.801146 4.428440 3.097718 1.814174 15 H 3.873741 4.120449 2.638268 1.814177 3.097722 16 H 2.759441 3.102930 1.808852 2.918704 3.706261 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 H 1.808847 3.102933 0.000000 14 H 2.638108 4.120252 2.210034 0.000000 15 H 4.428379 4.801475 3.180662 2.514904 0.000000 16 H 3.706799 3.828233 2.081030 3.181083 2.210083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516893 3.5695784 2.3116321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152365732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971562875370E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-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=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210116 -0.001551419 0.000206308 2 6 0.015785443 -0.006519821 0.006752115 3 6 -0.017908173 0.001001997 -0.006985230 4 6 -0.017907998 -0.000968120 -0.006984689 5 6 0.015793321 0.006490187 0.006752662 6 6 0.001208791 0.001548510 0.000203765 7 1 -0.000022969 0.000192146 -0.000281224 8 1 0.001863291 -0.000622784 0.000909504 9 1 -0.000484019 -0.000060084 -0.000094952 10 1 -0.000484615 0.000061134 -0.000095245 11 1 0.001864150 0.000619279 0.000909520 12 1 -0.000024150 -0.000192207 -0.000281918 13 1 0.000078766 0.000367146 -0.000242125 14 1 -0.000524447 0.000069838 -0.000262892 15 1 -0.000525149 -0.000068777 -0.000263152 16 1 0.000077643 -0.000367026 -0.000242449 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908173 RMS 0.005466493 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117517 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56716 # 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 1.234366 -0.729568 -0.274711 2 6 0 0.468314 -1.454711 0.557334 3 6 0 -1.607317 -0.666235 -0.298384 4 6 0 -1.606029 0.668987 -0.298657 5 6 0 0.470914 1.453913 0.557401 6 6 0 1.235740 0.727445 -0.274616 7 1 0 1.802692 -1.207179 -1.074626 8 1 0 0.342409 -2.522996 0.461059 9 1 0 -1.311917 -1.253404 -1.158655 10 1 0 -1.309418 1.255234 -1.159139 11 1 0 0.347000 2.522439 0.461224 12 1 0 1.805087 1.204095 -1.074377 13 1 0 0.000114 1.045146 1.444358 14 1 0 -2.002798 1.260321 0.515919 15 1 0 -2.005185 -1.256466 0.516457 16 1 0 -0.001580 -1.045169 1.444415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343491 0.000000 3 C 2.842488 2.379536 0.000000 4 C 3.166129 3.089613 1.335223 0.000000 5 C 2.458223 2.908625 3.089732 2.379629 0.000000 6 C 1.457013 2.458228 3.166367 2.842471 1.343491 7 H 1.091316 2.122529 3.538832 3.967556 3.393900 8 H 2.133853 1.079979 2.797454 3.816063 3.980151 9 H 2.745783 2.480800 1.082634 2.126426 3.667820 10 H 3.345518 3.667481 2.126426 1.082632 2.481042 11 H 3.450300 3.980160 3.816281 2.797682 1.079978 12 H 2.168926 3.393920 3.967973 3.538897 2.122529 13 H 2.761918 2.693568 2.924006 2.399853 1.084175 14 H 3.881235 3.671445 2.128641 1.081959 2.481622 15 H 3.376131 2.481767 1.081959 2.128639 3.671362 16 H 2.140692 1.084176 2.399860 2.924190 2.693595 6 7 8 9 10 6 C 0.000000 7 H 2.168921 0.000000 8 H 3.450307 2.494419 0.000000 9 H 3.346019 3.116085 2.640480 0.000000 10 H 2.745683 3.969364 4.430417 2.508640 0.000000 11 H 2.133851 4.288114 5.045437 4.430915 2.641042 12 H 1.091316 2.411275 4.288146 3.970154 3.116079 13 H 2.140696 3.829822 3.716946 3.712201 2.921850 14 H 3.375948 4.806260 4.451572 3.098440 1.812904 15 H 3.881403 4.127214 2.668027 1.812907 3.098443 16 H 2.761917 3.102774 1.808119 2.921698 3.712248 11 12 13 14 15 11 H 0.000000 12 H 2.494418 0.000000 13 H 1.808114 3.102776 0.000000 14 H 2.667861 4.127008 2.218097 0.000000 15 H 4.451510 4.806588 3.190555 2.516788 0.000000 16 H 3.716987 3.829823 2.090315 3.190965 2.218149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242507 3.5139397 2.2845227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887523915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942780065762E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285778 -0.001150247 0.000186717 2 6 0.014525209 -0.005847891 0.006195750 3 6 -0.016667497 0.000685237 -0.006452543 4 6 -0.016667041 -0.000653871 -0.006452183 5 6 0.014532389 0.005820700 0.006196132 6 6 0.001284265 0.001147445 0.000184378 7 1 0.000020456 0.000172516 -0.000224032 8 1 0.001889517 -0.000576529 0.000882255 9 1 -0.000597973 -0.000047503 -0.000151001 10 1 -0.000598459 0.000048709 -0.000151273 11 1 0.001890322 0.000572971 0.000882330 12 1 0.000019429 -0.000172638 -0.000224624 13 1 0.000197522 0.000412863 -0.000133037 14 1 -0.000654869 0.000058077 -0.000302697 15 1 -0.000655532 -0.000056787 -0.000302905 16 1 0.000196484 -0.000413052 -0.000133267 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667497 RMS 0.005050971 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251650 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # 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 1.235823 -0.730733 -0.274482 2 6 0 0.484024 -1.460909 0.563967 3 6 0 -1.625405 -0.665453 -0.305350 4 6 0 -1.624116 0.668238 -0.305623 5 6 0 0.486632 1.460081 0.564035 6 6 0 1.237195 0.728606 -0.274390 7 1 0 1.803210 -1.205028 -1.077402 8 1 0 0.367476 -2.530538 0.472493 9 1 0 -1.320221 -1.254118 -1.160995 10 1 0 -1.317728 1.255964 -1.161482 11 1 0 0.372077 2.529934 0.472659 12 1 0 1.805593 1.201941 -1.077160 13 1 0 0.003016 1.050631 1.443381 14 1 0 -2.012042 1.261139 0.511841 15 1 0 -2.014438 -1.257266 0.512377 16 1 0 0.001309 -1.050657 1.443436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.862139 2.416227 0.000000 4 C 3.183919 3.119889 1.333691 0.000000 5 C 2.462532 2.920991 3.120004 2.416315 0.000000 6 C 1.459340 2.462536 3.184154 2.862118 1.342146 7 H 1.091587 2.121278 3.555644 3.981373 3.395659 8 H 2.133377 1.079841 2.838161 3.847606 3.993447 9 H 2.755576 2.504707 1.082494 2.125904 3.688811 10 H 3.354751 3.688480 2.125904 1.082492 2.504952 11 H 3.454884 3.993456 3.847821 2.838383 1.079841 12 H 2.168907 3.395676 3.981784 3.555702 2.121277 13 H 2.764802 2.704177 2.941897 2.419256 1.083874 14 H 3.890307 3.693590 2.128156 1.081789 2.507125 15 H 3.385348 2.507278 1.081788 2.128154 3.693507 16 H 2.139537 1.083875 2.419263 2.942077 2.704199 6 7 8 9 10 6 C 0.000000 7 H 2.168904 0.000000 8 H 3.454890 2.494090 0.000000 9 H 3.355240 3.124935 2.673172 0.000000 10 H 2.755479 3.975400 4.455040 2.510083 0.000000 11 H 2.133375 4.289612 5.060474 4.455530 2.673735 12 H 1.091587 2.406971 4.289640 3.976176 3.124926 13 H 2.139541 3.831846 3.728301 3.720968 2.927770 14 H 3.385157 4.812881 4.476658 3.098954 1.811660 15 H 3.890476 4.135766 2.701171 1.811662 3.098956 16 H 2.764799 3.102466 1.807444 2.927609 3.721015 11 12 13 14 15 11 H 0.000000 12 H 2.494087 0.000000 13 H 1.807441 3.102468 0.000000 14 H 2.700999 4.135550 2.229919 0.000000 15 H 4.476596 4.813207 3.203635 2.518406 0.000000 16 H 3.728338 3.831846 2.101289 3.204037 2.229976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978107 3.4582762 2.2574506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555856708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916128331461E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322496 -0.000844326 0.000195686 2 6 0.013209127 -0.005138263 0.005588207 3 6 -0.015313537 0.000471465 -0.005876028 4 6 -0.015313007 -0.000442773 -0.005875813 5 6 0.013215515 0.005113586 0.005588493 6 6 0.001320941 0.000841630 0.000193582 7 1 0.000049609 0.000153690 -0.000176972 8 1 0.001845752 -0.000513213 0.000826858 9 1 -0.000659734 -0.000036696 -0.000185452 10 1 -0.000660126 0.000037975 -0.000185699 11 1 0.001846455 0.000509748 0.000826958 12 1 0.000048724 -0.000153851 -0.000177481 13 1 0.000276095 0.000430645 -0.000050469 14 1 -0.000731422 0.000047370 -0.000320534 15 1 -0.000732011 -0.000045947 -0.000320697 16 1 0.000275125 -0.000431039 -0.000050637 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313537 RMS 0.004607894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726822 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08973 # 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 1.237460 -0.731658 -0.274225 2 6 0 0.499557 -1.466811 0.570480 3 6 0 -1.643483 -0.664850 -0.312245 4 6 0 -1.642193 0.667669 -0.312519 5 6 0 0.502172 1.465955 0.570548 6 6 0 1.238829 0.729528 -0.274134 7 1 0 1.804114 -1.202936 -1.079809 8 1 0 0.393822 -2.537887 0.484048 9 1 0 -1.329928 -1.254711 -1.163877 10 1 0 -1.327440 1.256575 -1.164367 11 1 0 0.398434 2.537234 0.484216 12 1 0 1.806485 1.199847 -1.079574 13 1 0 0.007163 1.056756 1.443276 14 1 0 -2.022937 1.261842 0.507191 15 1 0 -2.025341 -1.257947 0.507724 16 1 0 0.005443 -1.056788 1.443329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.881967 2.452542 0.000000 4 C 3.201872 3.150046 1.332520 0.000000 5 C 2.466534 2.932767 3.150157 2.452625 0.000000 6 C 1.461186 2.466537 3.202103 2.881942 1.341073 7 H 1.091864 2.120130 3.572759 3.995614 3.397309 8 H 2.132877 1.079747 2.879751 3.880138 4.006242 9 H 2.767046 2.529821 1.082372 2.125527 3.710369 10 H 3.365135 3.710046 2.125528 1.082370 2.530069 11 H 3.459024 4.006250 3.880349 2.879968 1.079747 12 H 2.168660 3.397323 3.996018 3.572810 2.120130 13 H 2.768007 2.715256 2.961489 2.440201 1.083574 14 H 3.900620 3.716521 2.127817 1.081634 2.534138 15 H 3.396217 2.534299 1.081633 2.127815 3.716438 16 H 2.138589 1.083574 2.440207 2.961664 2.715275 6 7 8 9 10 6 C 0.000000 7 H 2.168657 0.000000 8 H 3.459029 2.493324 0.000000 9 H 3.365614 3.135596 2.708046 0.000000 10 H 2.766953 3.982834 4.480844 2.511287 0.000000 11 H 2.132876 4.290802 5.075123 4.481326 2.708607 12 H 1.091864 2.402784 4.290826 3.983597 3.135585 13 H 2.138592 3.834214 3.740465 3.732015 2.936137 14 H 3.396019 4.820790 4.503244 3.099317 1.810484 15 H 3.900791 4.145843 2.736998 1.810486 3.099319 16 H 2.768004 3.102064 1.806852 2.935968 3.732064 11 12 13 14 15 11 H 0.000000 12 H 2.493322 0.000000 13 H 1.806849 3.102065 0.000000 14 H 2.736821 4.145617 2.244911 0.000000 15 H 4.503180 4.821116 3.219345 2.519790 0.000000 16 H 3.740498 3.834213 2.113544 3.219740 2.244973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725728 3.4027960 2.2305155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189640464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891739688733E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340415 -0.000615894 0.000217910 2 6 0.011905473 -0.004443207 0.004978958 3 6 -0.013940578 0.000326516 -0.005294744 4 6 -0.013940074 -0.000300495 -0.005294644 5 6 0.011911051 0.004421009 0.004979182 6 6 0.001338923 0.000613291 0.000216057 7 1 0.000067259 0.000135945 -0.000139976 8 1 0.001749374 -0.000441892 0.000754158 9 1 -0.000681380 -0.000027730 -0.000202720 10 1 -0.000681696 0.000029019 -0.000202940 11 1 0.001749954 0.000438607 0.000754258 12 1 0.000066498 -0.000136125 -0.000140410 13 1 0.000324283 0.000426051 0.000009575 14 1 -0.000766189 0.000037814 -0.000321993 15 1 -0.000766694 -0.000036336 -0.000322116 16 1 0.000323383 -0.000426575 0.000009445 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940578 RMS 0.004164724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442218 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35102 # 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 1.239293 -0.732394 -0.273916 2 6 0 0.514939 -1.472401 0.576865 3 6 0 -1.661578 -0.664376 -0.319072 4 6 0 -1.660288 0.667229 -0.319345 5 6 0 0.517561 1.471517 0.576933 6 6 0 1.240661 0.730260 -0.273829 7 1 0 1.805321 -1.200899 -1.081932 8 1 0 0.421018 -2.544920 0.495548 9 1 0 -1.340771 -1.255202 -1.167193 10 1 0 -1.338288 1.257086 -1.167686 11 1 0 0.425638 2.544216 0.495718 12 1 0 1.807681 1.197807 -1.081703 13 1 0 0.012384 1.063329 1.443923 14 1 0 -2.035257 1.262440 0.502089 15 1 0 -2.037668 -1.258521 0.502620 16 1 0 0.010650 -1.063370 1.443974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.902020 2.488540 0.000000 4 C 3.220028 3.180067 1.331607 0.000000 5 C 2.470235 2.943919 3.180175 2.488618 0.000000 6 C 1.462655 2.470237 3.220257 2.901991 1.340198 7 H 1.092141 2.119057 3.590153 4.010223 3.398818 8 H 2.132347 1.079690 2.921859 3.913284 4.018421 9 H 2.779929 2.555889 1.082266 2.125248 3.732340 10 H 3.376504 3.732025 2.125248 1.082265 2.556140 11 H 3.462736 4.018429 3.913492 2.922070 1.079689 12 H 2.168238 3.398830 4.010622 3.590196 2.119057 13 H 2.771444 2.726588 2.982494 2.462488 1.083278 14 H 3.912062 3.740113 2.127572 1.081495 2.562458 15 H 3.408563 2.562628 1.081494 2.127571 3.740030 16 H 2.137816 1.083279 2.462494 2.982667 2.726603 6 7 8 9 10 6 C 0.000000 7 H 2.168236 0.000000 8 H 3.462740 2.492214 0.000000 9 H 3.376974 3.147715 2.744445 0.000000 10 H 2.779839 3.991405 4.507411 2.512289 0.000000 11 H 2.132346 4.291664 5.089138 4.507887 2.745005 12 H 1.092141 2.398707 4.291685 3.992156 3.147701 13 H 2.137819 3.836833 3.753113 3.744935 2.946585 14 H 3.408358 4.829823 4.530929 3.099570 1.809404 15 H 3.912233 4.157245 2.774889 1.809406 3.099570 16 H 2.771440 3.101605 1.806352 2.946410 3.744986 11 12 13 14 15 11 H 0.000000 12 H 2.492211 0.000000 13 H 1.806349 3.101607 0.000000 14 H 2.774707 4.157012 2.262639 0.000000 15 H 4.530865 4.830149 3.237245 2.520962 0.000000 16 H 3.753142 3.836833 2.126699 3.237634 2.262707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486538 3.3476036 2.2037661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810147518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869635914343E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350871 -0.000447726 0.000243980 2 6 0.010650355 -0.003788478 0.004394017 3 6 -0.012601147 0.000227124 -0.004730579 4 6 -0.012600713 -0.000203678 -0.004730574 5 6 0.010655137 0.003768654 0.004394201 6 6 0.001349505 0.000445191 0.000242381 7 1 0.000076229 0.000119252 -0.000111675 8 1 0.001616256 -0.000369273 0.000672498 9 1 -0.000674362 -0.000020490 -0.000207140 10 1 -0.000674617 0.000021745 -0.000207334 11 1 0.001616708 0.000366238 0.000672586 12 1 0.000075580 -0.000119435 -0.000112043 13 1 0.000351130 0.000404688 0.000052150 14 1 -0.000770408 0.000029472 -0.000312212 15 1 -0.000770828 -0.000027995 -0.000312300 16 1 0.000350306 -0.000405288 0.000052044 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601147 RMS 0.003736476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326840 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61233 # 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 1.241356 -0.732980 -0.273543 2 6 0 0.530189 -1.477666 0.583121 3 6 0 -1.679726 -0.663998 -0.325833 4 6 0 -1.678436 0.666884 -0.326107 5 6 0 0.532818 1.476752 0.583190 6 6 0 1.242721 0.730843 -0.273457 7 1 0 1.806765 -1.198919 -1.083844 8 1 0 0.448655 -2.551540 0.506849 9 1 0 -1.352545 -1.255608 -1.170851 10 1 0 -1.350066 1.257514 -1.171348 11 1 0 0.453284 2.550783 0.507020 12 1 0 1.809114 1.195823 -1.083622 13 1 0 0.018581 1.070174 1.445237 14 1 0 -2.048835 1.262942 0.496624 15 1 0 -2.051253 -1.258997 0.497154 16 1 0 0.016833 -1.070225 1.445287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.922364 2.524278 0.000000 4 C 3.238451 3.209956 1.330883 0.000000 5 C 2.473648 2.954419 3.210060 2.524351 0.000000 6 C 1.463824 2.473649 3.238676 2.922332 1.339473 7 H 1.092416 2.118045 3.607816 4.025172 3.400170 8 H 2.131794 1.079663 2.964150 3.946718 4.029894 9 H 2.794033 2.582715 1.082176 2.125035 3.754603 10 H 3.388744 3.754295 2.125036 1.082175 2.582967 11 H 3.466041 4.029902 3.946922 2.964356 1.079662 12 H 2.167685 3.400180 4.025566 3.607854 2.118045 13 H 2.775022 2.737969 3.004711 2.485994 1.082992 14 H 3.924566 3.764276 2.127387 1.081372 2.591938 15 H 3.422271 2.592114 1.081372 2.127386 3.764193 16 H 2.137187 1.082992 2.486001 3.004882 2.737982 6 7 8 9 10 6 C 0.000000 7 H 2.167683 0.000000 8 H 3.466043 2.490853 0.000000 9 H 3.389205 3.161016 2.781805 0.000000 10 H 2.793946 4.000912 4.534383 2.513123 0.000000 11 H 2.131792 4.292205 5.102325 4.534852 2.782361 12 H 1.092416 2.394743 4.292223 4.001651 3.161000 13 H 2.137189 3.839614 3.765946 3.759410 2.958852 14 H 3.422061 4.839864 4.559367 3.099740 1.808436 15 H 3.924739 4.169828 2.814304 1.808437 3.099740 16 H 2.775019 3.101116 1.805943 2.958672 3.759462 11 12 13 14 15 11 H 0.000000 12 H 2.490850 0.000000 13 H 1.805941 3.101117 0.000000 14 H 2.814115 4.169587 2.282813 0.000000 15 H 4.559301 4.840189 3.257009 2.521940 0.000000 16 H 3.765971 3.839613 2.140399 3.257393 2.282886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261261 3.2927388 2.1772216 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431191499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849768930144E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359131 -0.000325245 0.000268365 2 6 0.009462460 -0.003184980 0.003846248 3 6 -0.011323917 0.000158158 -0.004195402 4 6 -0.011323564 -0.000137147 -0.004195474 5 6 0.009466479 0.003167390 0.003846403 6 6 0.001357921 0.000322753 0.000267012 7 1 0.000079072 0.000103490 -0.000090404 8 1 0.001460049 -0.000300019 0.000587952 9 1 -0.000647961 -0.000014796 -0.000202416 10 1 -0.000648167 0.000015989 -0.000202586 11 1 0.001460380 0.000297279 0.000588022 12 1 0.000078522 -0.000103667 -0.000090712 13 1 0.000363463 0.000371475 0.000081815 14 1 -0.000753124 0.000022380 -0.000295244 15 1 -0.000753464 -0.000020942 -0.000295303 16 1 0.000362722 -0.000372116 0.000081723 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323917 RMS 0.003331147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320776 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87364 # 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 1.243687 -0.733448 -0.273094 2 6 0 0.545322 -1.482587 0.589250 3 6 0 -1.697963 -0.663690 -0.332532 4 6 0 -1.696672 0.666611 -0.332806 5 6 0 0.547957 1.481645 0.589319 6 6 0 1.245051 0.731307 -0.273010 7 1 0 1.808395 -1.197004 -1.085611 8 1 0 0.476353 -2.557671 0.517828 9 1 0 -1.365094 -1.255944 -1.174774 10 1 0 -1.362618 1.257872 -1.175274 11 1 0 0.480988 2.556862 0.518001 12 1 0 1.810734 1.193905 -1.085394 13 1 0 0.025709 1.077119 1.447163 14 1 0 -2.063552 1.263354 0.490864 15 1 0 -2.065976 -1.259381 0.491393 16 1 0 0.023947 -1.077183 1.447211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.943077 2.559805 0.000000 4 C 3.257214 3.239718 1.330302 0.000000 5 C 2.476780 2.964234 3.239819 2.559874 0.000000 6 C 1.464756 2.476780 3.257437 2.943042 1.338865 7 H 1.092686 2.117090 3.625755 4.040454 3.401361 8 H 2.131231 1.079659 3.006314 3.980152 4.040583 9 H 2.809229 2.610141 1.082099 2.124870 3.777060 10 H 3.401781 3.776758 2.124870 1.082098 2.610395 11 H 3.468960 4.040590 3.980351 3.006514 1.079658 12 H 2.167041 3.401369 4.040844 3.625787 2.117089 13 H 2.778652 2.749201 3.027999 2.510658 1.082719 14 H 3.938107 3.788944 2.127237 1.081266 2.622465 15 H 3.437283 2.622646 1.081265 2.127236 3.788860 16 H 2.136672 1.082720 2.510665 3.028169 2.749212 6 7 8 9 10 6 C 0.000000 7 H 2.167039 0.000000 8 H 3.468962 2.489331 0.000000 9 H 3.402235 3.175288 2.819631 0.000000 10 H 2.809144 4.011207 4.561445 2.513817 0.000000 11 H 2.131230 4.292445 5.114535 4.561907 2.820184 12 H 1.092686 2.390910 4.292460 4.011936 3.175270 13 H 2.136674 3.842466 3.778682 3.775192 2.972761 14 H 3.437067 4.850836 4.588254 3.099848 1.807583 15 H 3.938281 4.183490 2.854766 1.807585 3.099848 16 H 2.778649 3.100612 1.805621 2.972574 3.775245 11 12 13 14 15 11 H 0.000000 12 H 2.489328 0.000000 13 H 1.805620 3.100613 0.000000 14 H 2.854573 4.183241 2.305256 0.000000 15 H 4.588186 4.851161 3.278396 2.522737 0.000000 16 H 3.778704 3.842465 2.154302 3.278775 2.305334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050452 3.2382033 2.1508861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061868985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832045495506E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366786 -0.000236578 0.000287724 2 6 0.008351097 -0.002636250 0.003341548 3 6 -0.010123847 0.000109836 -0.003695337 4 6 -0.010123572 -0.000091095 -0.003695469 5 6 0.008354398 0.002620740 0.003341680 6 6 0.001365741 0.000234108 0.000286600 7 1 0.000077809 0.000088563 -0.000074487 8 1 0.001292045 -0.000237121 0.000504851 9 1 -0.000609174 -0.000010425 -0.000191468 10 1 -0.000609338 0.000011537 -0.000191615 11 1 0.001292270 0.000234701 0.000504901 12 1 0.000077347 -0.000088728 -0.000074743 13 1 0.000365826 0.000330491 0.000102004 14 1 -0.000721146 0.000016534 -0.000274038 15 1 -0.000721416 -0.000015160 -0.000274073 16 1 0.000365174 -0.000331150 0.000101921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123847 RMS 0.002952829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372657 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13494 # 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 1.246337 -0.733823 -0.272561 2 6 0 0.560340 -1.487143 0.595251 3 6 0 -1.716325 -0.663437 -0.339170 4 6 0 -1.715034 0.666392 -0.339444 5 6 0 0.562980 1.486174 0.595320 6 6 0 1.247699 0.731677 -0.272480 7 1 0 1.810175 -1.195169 -1.087287 8 1 0 0.503752 -2.563255 0.528386 9 1 0 -1.378298 -1.256221 -1.178897 10 1 0 -1.375826 1.258174 -1.179400 11 1 0 0.508393 2.562396 0.528560 12 1 0 1.812505 1.192067 -1.087076 13 1 0 0.033763 1.083998 1.449668 14 1 0 -2.079322 1.263686 0.484858 15 1 0 -2.081752 -1.259683 0.485386 16 1 0 0.031987 -1.084076 1.449715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.964247 2.595156 0.000000 4 C 3.276400 3.269357 1.329830 0.000000 5 C 2.479633 2.973318 3.269455 2.595222 0.000000 6 C 1.465500 2.479633 3.276619 2.964209 1.338351 7 H 1.092946 2.116193 3.643985 4.056080 3.402391 8 H 2.130674 1.079671 3.048066 4.013323 4.050415 9 H 2.825430 2.638037 1.082033 2.124739 3.799623 10 H 3.415574 3.799327 2.124739 1.082033 2.638292 11 H 3.471514 4.050421 4.013518 3.048260 1.079671 12 H 2.166340 3.402398 4.056465 3.644012 2.116192 13 H 2.782244 2.760086 3.052258 2.536456 1.082464 14 H 3.952687 3.814061 2.127109 1.081175 2.653952 15 H 3.453576 2.654139 1.081174 2.127108 3.813977 16 H 2.136249 1.082464 2.536462 3.052427 2.760095 6 7 8 9 10 6 C 0.000000 7 H 2.166339 0.000000 8 H 3.471516 2.487730 0.000000 9 H 3.416020 3.190373 2.857492 0.000000 10 H 2.825347 4.022186 4.588318 2.514396 0.000000 11 H 2.130673 4.292422 5.125653 4.588774 2.858042 12 H 1.092947 2.387237 4.292435 4.022906 3.190353 13 H 2.136250 3.845307 3.791056 3.792083 2.988190 14 H 3.453356 4.862695 4.617320 3.099911 1.806846 15 H 3.952862 4.198161 2.895856 1.806847 3.099911 16 H 2.782241 3.100108 1.805375 2.987999 3.792139 11 12 13 14 15 11 H 0.000000 12 H 2.487727 0.000000 13 H 1.805374 3.100109 0.000000 14 H 2.895656 4.197907 2.329866 0.000000 15 H 4.617250 4.863019 3.301224 2.523370 0.000000 16 H 3.791074 3.845306 2.168074 3.301600 2.329948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854652 3.1839819 2.1247583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708602541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816342994237E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001372953 -0.000172546 0.000300081 2 6 0.007320654 -0.002142517 0.002882104 3 6 -0.009007934 0.000075774 -0.003233183 4 6 -0.009007723 -0.000059133 -0.003233359 5 6 0.007323289 0.002128929 0.002882216 6 6 0.001372064 0.000170085 0.000299165 7 1 0.000074102 0.000074436 -0.000062438 8 1 0.001121425 -0.000182285 0.000426274 9 1 -0.000563090 -0.000007137 -0.000176526 10 1 -0.000563220 0.000008158 -0.000176654 11 1 0.001121563 0.000180188 0.000426305 12 1 0.000073718 -0.000074585 -0.000062648 13 1 0.000360946 0.000285088 0.000115030 14 1 -0.000679464 0.000011862 -0.000250652 15 1 -0.000679673 -0.000010571 -0.000250669 16 1 0.000360388 -0.000285747 0.000114955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007934 RMS 0.002603421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441093 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39625 # 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 1.249361 -0.734122 -0.271942 2 6 0 0.575237 -1.491305 0.601123 3 6 0 -1.734847 -0.663228 -0.345745 4 6 0 -1.733555 0.666216 -0.346019 5 6 0 0.577882 1.490308 0.601193 6 6 0 1.250721 0.731970 -0.271862 7 1 0 1.812085 -1.193436 -1.088914 8 1 0 0.530520 -2.568252 0.538442 9 1 0 -1.392064 -1.256452 -1.183159 10 1 0 -1.389595 1.258429 -1.183665 11 1 0 0.535166 2.567342 0.538617 12 1 0 1.814406 1.190330 -1.088709 13 1 0 0.042748 1.090642 1.452730 14 1 0 -2.096082 1.263945 0.478643 15 1 0 -2.098517 -1.259910 0.479171 16 1 0 0.040960 -1.090736 1.452774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.985962 2.630354 0.000000 4 C 3.296092 3.298864 1.329444 0.000000 5 C 2.482204 2.981615 3.298958 2.630415 0.000000 6 C 1.466093 2.482204 3.296309 2.985922 1.337913 7 H 1.093194 2.115360 3.662533 4.072072 3.403264 8 H 2.130138 1.079696 3.089141 4.045997 4.059322 9 H 2.842582 2.666288 1.081978 2.124634 3.822210 10 H 3.430100 3.821920 2.124634 1.081977 2.666544 11 H 3.473722 4.059326 4.046187 3.089329 1.079695 12 H 2.165618 3.403269 4.072452 3.662556 2.115359 13 H 2.785707 2.770420 3.077404 2.563375 1.082228 14 H 3.968329 3.839577 2.126993 1.081098 2.686326 15 H 3.471154 2.686518 1.081098 2.126992 3.839492 16 H 2.135896 1.082228 2.563382 3.077571 2.770428 6 7 8 9 10 6 C 0.000000 7 H 2.165617 0.000000 8 H 3.473723 2.486125 0.000000 9 H 3.430539 3.206155 2.895006 0.000000 10 H 2.842501 4.033780 4.614757 2.514882 0.000000 11 H 2.130137 4.292183 5.135596 4.615206 2.895550 12 H 1.093194 2.383768 4.292193 4.034491 3.206132 13 H 2.135898 3.848054 3.802807 3.809914 3.005052 14 H 3.470929 4.875421 4.646326 3.099939 1.806218 15 H 3.968505 4.213801 2.937194 1.806219 3.099939 16 H 2.785705 3.099615 1.805194 3.004857 3.809971 11 12 13 14 15 11 H 0.000000 12 H 2.486123 0.000000 13 H 1.805193 3.099616 0.000000 14 H 2.936990 4.213541 2.356581 0.000000 15 H 4.646254 4.875745 3.325346 2.523855 0.000000 16 H 3.802823 3.848053 2.181379 3.325718 2.356668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674469 3.1300564 2.0988383 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376593308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802519973781E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375270 -0.000126245 0.000304389 2 6 0.006372988 -0.001703074 0.002468107 3 6 -0.007978528 0.000051717 -0.002809838 4 6 -0.007978371 -0.000037000 -0.002810046 5 6 0.006375013 0.001691249 0.002468201 6 6 0.001374524 0.000123790 0.000303653 7 1 0.000069300 0.000061154 -0.000052991 8 1 0.000955512 -0.000136167 0.000354409 9 1 -0.000513361 -0.000004701 -0.000159277 10 1 -0.000513462 0.000005626 -0.000159387 11 1 0.000955581 0.000134386 0.000354425 12 1 0.000068985 -0.000061288 -0.000053162 13 1 0.000350329 0.000238042 0.000122297 14 1 -0.000631742 0.000008243 -0.000226504 15 1 -0.000631901 -0.000007044 -0.000226506 16 1 0.000349866 -0.000238689 0.000122229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978528 RMS 0.002283584 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 = 0.002496486 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65755 # 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 1.252815 -0.734361 -0.271235 2 6 0 0.590000 -1.495039 0.606863 3 6 0 -1.753555 -0.663052 -0.352253 4 6 0 -1.752264 0.666075 -0.352528 5 6 0 0.592649 1.494015 0.606933 6 6 0 1.254174 0.732203 -0.271157 7 1 0 1.814124 -1.191832 -1.090521 8 1 0 0.556359 -2.572632 0.547942 9 1 0 -1.406316 -1.256644 -1.187506 10 1 0 -1.403850 1.258647 -1.188015 11 1 0 0.561007 2.571673 0.548116 12 1 0 1.816437 1.188722 -1.090320 13 1 0 0.052670 1.096883 1.456323 14 1 0 -2.113782 1.264139 0.472251 15 1 0 -2.116220 -1.260071 0.472779 16 1 0 0.050869 -1.096996 1.456366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008307 2.665400 0.000000 4 C 3.316373 3.328219 1.329127 0.000000 5 C 2.484483 2.989055 3.328310 2.665458 0.000000 6 C 1.466564 2.484483 3.316587 3.008266 1.337540 7 H 1.093425 2.114599 3.681438 4.088468 3.403986 8 H 2.129634 1.079726 3.129305 4.077965 4.067236 9 H 2.860648 2.694785 1.081930 2.124550 3.844736 10 H 3.445349 3.844452 2.124551 1.081930 2.695040 11 H 3.475600 4.067240 4.078150 3.129487 1.079726 12 H 2.164905 3.403991 4.088845 3.681456 2.114599 13 H 2.788953 2.779994 3.103348 2.591394 1.082014 14 H 3.985066 3.865439 2.126884 1.081035 2.719513 15 H 3.490033 2.719709 1.081035 2.126883 3.865354 16 H 2.135599 1.082014 2.591401 3.103515 2.780000 6 7 8 9 10 6 C 0.000000 7 H 2.164905 0.000000 8 H 3.475601 2.484581 0.000000 9 H 3.445782 3.222551 2.931841 0.000000 10 H 2.860570 4.045949 4.640545 2.515292 0.000000 11 H 2.129634 4.291783 5.144307 4.640986 2.932380 12 H 1.093425 2.380555 4.291792 4.046652 3.222527 13 H 2.135601 3.850630 3.813685 3.828519 3.023266 14 H 3.489804 4.889018 4.675060 3.099943 1.805690 15 H 3.985242 4.230387 2.978447 1.805691 3.099943 16 H 2.788951 3.099145 1.805064 3.023067 3.828578 11 12 13 14 15 11 H 0.000000 12 H 2.484579 0.000000 13 H 1.805063 3.099145 0.000000 14 H 2.978237 4.230122 2.385348 0.000000 15 H 4.674985 4.889341 3.350623 2.524211 0.000000 16 H 3.813698 3.850629 2.193880 3.350993 2.385438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510591 3.0764189 2.0731313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070799382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790423609563E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370660 -0.000092597 0.000300382 2 6 0.005508652 -0.001317247 0.002098593 3 6 -0.007035306 0.000034756 -0.002425123 4 6 -0.007035193 -0.000021797 -0.002425352 5 6 0.005510131 0.001307027 0.002098667 6 6 0.001370039 0.000090154 0.000299804 7 1 0.000064468 0.000048843 -0.000045115 8 1 0.000799969 -0.000098650 0.000290710 9 1 -0.000462596 -0.000002912 -0.000140984 10 1 -0.000462674 0.000003743 -0.000141078 11 1 0.000799989 0.000097162 0.000290717 12 1 0.000064216 -0.000048963 -0.000045251 13 1 0.000334797 0.000191707 0.000124611 14 1 -0.000580732 0.000005519 -0.000202572 15 1 -0.000580850 -0.000004417 -0.000202564 16 1 0.000334429 -0.000192329 0.000124554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035306 RMS 0.001993242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520845 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91885 # 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 1.256757 -0.734551 -0.270445 2 6 0 0.604603 -1.498308 0.612465 3 6 0 -1.772472 -0.662903 -0.358684 4 6 0 -1.771180 0.665961 -0.358960 5 6 0 0.607256 1.497257 0.612535 6 6 0 1.258114 0.732386 -0.270368 7 1 0 1.816315 -1.190385 -1.092118 8 1 0 0.581014 -2.576377 0.556856 9 1 0 -1.420985 -1.256805 -1.191885 10 1 0 -1.418521 1.258834 -1.192397 11 1 0 0.585664 2.575373 0.557031 12 1 0 1.818620 1.187271 -1.091921 13 1 0 0.063507 1.102557 1.460410 14 1 0 -2.132375 1.264278 0.465711 15 1 0 -2.134818 -1.260174 0.466239 16 1 0 0.061695 -1.102691 1.460452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031361 2.700282 0.000000 4 C 3.337315 3.357391 1.328864 0.000000 5 C 2.486457 2.995566 3.357479 2.700336 0.000000 6 C 1.466938 2.486457 3.337526 3.031317 1.337221 7 H 1.093634 2.113921 3.700750 4.105321 3.404568 8 H 2.129174 1.079760 3.168358 4.109050 4.074099 9 H 2.879601 2.723418 1.081890 2.124483 3.867111 10 H 3.461314 3.866832 2.124484 1.081890 2.723673 11 H 3.477165 4.074102 4.109230 3.168535 1.079760 12 H 2.164235 3.404571 4.105694 3.700765 2.113921 13 H 2.791894 2.788602 3.129980 2.620458 1.081825 14 H 4.002932 3.891590 2.126778 1.080985 2.753438 15 H 3.510237 2.753637 1.080984 2.126777 3.891503 16 H 2.135346 1.081825 2.620465 3.130146 2.788607 6 7 8 9 10 6 C 0.000000 7 H 2.164234 0.000000 8 H 3.477166 2.483155 0.000000 9 H 3.461740 3.239517 2.967720 0.000000 10 H 2.879524 4.058681 4.665498 2.515641 0.000000 11 H 2.129173 4.291285 5.151752 4.665934 2.968254 12 H 1.093634 2.377657 4.291292 4.059377 3.239490 13 H 2.135347 3.852963 3.823452 3.847723 3.042731 14 H 3.510006 4.903505 4.703342 3.099930 1.805254 15 H 4.003108 4.247916 3.019328 1.805254 3.099929 16 H 2.791893 3.098708 1.804973 3.042528 3.847784 11 12 13 14 15 11 H 0.000000 12 H 2.483153 0.000000 13 H 1.804973 3.098708 0.000000 14 H 3.019114 4.247648 2.416087 0.000000 15 H 4.703264 4.903827 3.376908 2.524454 0.000000 16 H 3.823462 3.852962 2.205249 3.377276 2.416180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363735 3.0230801 2.0476491 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796482044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779895453363E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356027 -0.000067960 0.000288609 2 6 0.004727409 -0.000984635 0.001771785 3 6 -0.006176429 0.000022856 -0.002078255 4 6 -0.006176346 -0.000011489 -0.002078491 5 6 0.004728415 0.000975862 0.001771846 6 6 0.001355516 0.000065542 0.000288158 7 1 0.000060384 0.000037683 -0.000038043 8 1 0.000658924 -0.000069048 0.000235956 9 1 -0.000412635 -0.000001603 -0.000122577 10 1 -0.000412696 0.000002341 -0.000122658 11 1 0.000658910 0.000067827 0.000235954 12 1 0.000060184 -0.000037790 -0.000038148 13 1 0.000314909 0.000148085 0.000122494 14 1 -0.000528559 0.000003520 -0.000179545 15 1 -0.000528644 -0.000002518 -0.000179529 16 1 0.000314631 -0.000148673 0.000122444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176429 RMS 0.001731822 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 = 0.002508249 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18014 # 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 1.261237 -0.734702 -0.269579 2 6 0 0.619017 -1.501079 0.617918 3 6 0 -1.791608 -0.662776 -0.365024 4 6 0 -1.790317 0.665869 -0.365300 5 6 0 0.621673 1.500000 0.617988 6 6 0 1.262592 0.732530 -0.269504 7 1 0 1.818708 -1.189126 -1.093693 8 1 0 0.604292 -2.579483 0.565192 9 1 0 -1.436007 -1.256942 -1.196245 10 1 0 -1.433545 1.258998 -1.196760 11 1 0 0.608943 2.578436 0.565367 12 1 0 1.821007 1.186008 -1.093500 13 1 0 0.075199 1.107516 1.464930 14 1 0 -2.151822 1.264371 0.459050 15 1 0 -2.154267 -1.260230 0.459578 16 1 0 0.073378 -1.107670 1.464969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055183 2.734967 0.000000 4 C 3.358979 3.386336 1.328645 0.000000 5 C 2.488115 3.001080 3.386420 2.735019 0.000000 6 C 1.467233 2.488114 3.359188 3.055139 1.336948 7 H 1.093818 2.113335 3.720536 4.122696 3.405018 8 H 2.128764 1.079793 3.206152 4.139115 4.079863 9 H 2.899407 2.752074 1.081856 2.124431 3.889244 10 H 3.477981 3.888970 2.124431 1.081856 2.752329 11 H 3.478434 4.079865 4.139290 3.206322 1.079793 12 H 2.163635 3.405020 4.123065 3.720548 2.113335 13 H 2.794454 2.796056 3.157156 2.650461 1.081660 14 H 4.021960 3.917971 2.126675 1.080946 2.788020 15 H 3.531786 2.788222 1.080945 2.126674 3.917883 16 H 2.135128 1.081660 2.650468 3.157322 2.796060 6 7 8 9 10 6 C 0.000000 7 H 2.163634 0.000000 8 H 3.478435 2.481895 0.000000 9 H 3.478402 3.257036 3.002431 0.000000 10 H 2.899332 4.071988 4.689476 2.515941 0.000000 11 H 2.128764 4.290749 5.157921 4.689905 3.002959 12 H 1.093818 2.375135 4.290755 4.072677 3.257008 13 H 2.135129 3.854988 3.831896 3.867331 3.063306 14 H 3.531553 4.918919 4.731030 3.099905 1.804898 15 H 4.022136 4.266408 3.059612 1.804898 3.099904 16 H 2.794452 3.098316 1.804910 3.063100 3.867394 11 12 13 14 15 11 H 0.000000 12 H 2.481893 0.000000 13 H 1.804910 3.098317 0.000000 14 H 3.059394 4.266136 2.448677 0.000000 15 H 4.730949 4.919241 3.404037 2.524602 0.000000 16 H 3.831905 3.854988 2.215187 3.404404 2.448772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234556 2.9700753 2.0224094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559324584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770776271515E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-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 0.001328875 -0.000049736 0.000270415 2 6 0.004028326 -0.000704875 0.001485260 3 6 -0.005399195 0.000014545 -0.001768044 4 6 -0.005399134 -0.000004617 -0.001768279 5 6 0.004028933 0.000697397 0.001485305 6 6 0.001328458 0.000047367 0.000270071 7 1 0.000057509 0.000027869 -0.000031285 8 1 0.000534981 -0.000046340 0.000190216 9 1 -0.000364731 -0.000000636 -0.000104724 10 1 -0.000364777 0.000001287 -0.000104793 11 1 0.000534943 0.000045351 0.000190210 12 1 0.000057354 -0.000027970 -0.000031366 13 1 0.000291254 0.000108840 0.000116435 14 1 -0.000476895 0.000002084 -0.000157920 15 1 -0.000476956 -0.000001180 -0.000157899 16 1 0.000291054 -0.000109387 0.000116395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399195 RMS 0.001498359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463671 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44144 # 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 1.266294 -0.734822 -0.268647 2 6 0 0.633207 -1.503327 0.623210 3 6 0 -1.810966 -0.662666 -0.371254 4 6 0 -1.809674 0.665795 -0.371531 5 6 0 0.635864 1.502222 0.623280 6 6 0 1.267648 0.732641 -0.268573 7 1 0 1.821384 -1.188078 -1.095214 8 1 0 0.626072 -2.581959 0.572982 9 1 0 -1.451315 -1.257058 -1.200532 10 1 0 -1.448855 1.259141 -1.201050 11 1 0 0.630722 2.580871 0.573156 12 1 0 1.823677 1.184956 -1.095024 13 1 0 0.087639 1.111637 1.469790 14 1 0 -2.172081 1.264426 0.452292 15 1 0 -2.174529 -1.260247 0.452822 16 1 0 0.085811 -1.111815 1.469828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 3.079815 2.769413 0.000000 4 C 3.381404 3.415006 1.328462 0.000000 5 C 2.489446 3.005550 3.415087 2.769462 0.000000 6 C 1.467464 2.489446 3.381610 3.079769 1.336715 7 H 1.093974 2.112849 3.740875 4.140670 3.405348 8 H 2.128412 1.079825 3.242594 4.168077 4.084502 9 H 2.920024 2.780632 1.081828 2.124389 3.911040 10 H 3.495326 3.910772 2.124389 1.081828 2.780886 11 H 3.479426 4.084505 4.168247 3.242759 1.079825 12 H 2.163128 3.405350 4.141036 3.740884 2.112848 13 H 2.796569 2.802209 3.184697 2.681238 1.081520 14 H 4.042174 3.944528 2.126574 1.080917 2.823179 15 H 3.554694 2.823384 1.080917 2.126573 3.944439 16 H 2.134938 1.081520 2.681246 3.184865 2.802212 6 7 8 9 10 6 C 0.000000 7 H 2.163128 0.000000 8 H 3.479426 2.480837 0.000000 9 H 3.495741 3.275120 3.035827 0.000000 10 H 2.919950 4.085897 4.712384 2.516201 0.000000 11 H 2.128411 4.290234 5.162832 4.712807 3.036350 12 H 1.093974 2.373035 4.290238 4.086580 3.275090 13 H 2.134938 3.856657 3.838857 3.887122 3.084795 14 H 3.554458 4.935313 4.758035 3.099873 1.804612 15 H 4.042349 4.285900 3.099149 1.804613 3.099872 16 H 2.796568 3.097978 1.804865 3.084586 3.887187 11 12 13 14 15 11 H 0.000000 12 H 2.480835 0.000000 13 H 1.804865 3.097979 0.000000 14 H 3.098926 4.285625 2.482938 0.000000 15 H 4.757951 4.935634 3.431830 2.524674 0.000000 16 H 3.838864 3.856657 2.223452 3.432197 2.483036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123496 2.9174666 1.9974321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365122337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762910331606E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-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 0.001287859 -0.000036141 0.000247883 2 6 0.003409542 -0.000477132 0.001235968 3 6 -0.004700323 0.000008756 -0.001493005 4 6 -0.004700282 -0.000000118 -0.001493233 5 6 0.003409827 0.000470800 0.001235999 6 6 0.001287518 0.000033843 0.000247624 7 1 0.000055977 0.000019567 -0.000024645 8 1 0.000429274 -0.000029375 0.000152914 9 1 -0.000319677 0.000000093 -0.000087851 10 1 -0.000319711 0.000000476 -0.000087911 11 1 0.000429222 0.000028583 0.000152907 12 1 0.000055860 -0.000019663 -0.000024705 13 1 0.000264610 0.000075232 0.000107080 14 1 -0.000427066 0.000001060 -0.000138048 15 1 -0.000427108 -0.000000251 -0.000138025 16 1 0.000264478 -0.000075730 0.000107049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700323 RMS 0.001291517 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 = 0.002400619 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70272 # 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 1.271956 -0.734917 -0.267657 2 6 0 0.647136 -1.505046 0.628323 3 6 0 -1.830537 -0.662572 -0.377352 4 6 0 -1.829245 0.665736 -0.377630 5 6 0 0.649794 1.503915 0.628393 6 6 0 1.273308 0.732726 -0.267584 7 1 0 1.824447 -1.187257 -1.096629 8 1 0 0.646315 -2.583829 0.580276 9 1 0 -1.466835 -1.257158 -1.204691 10 1 0 -1.464377 1.259268 -1.205212 11 1 0 0.650964 2.582702 0.580451 12 1 0 1.826735 1.184129 -1.096443 13 1 0 0.100671 1.114847 1.474870 14 1 0 -2.193120 1.264451 0.445460 15 1 0 -2.195570 -1.260232 0.445990 16 1 0 0.098836 -1.115050 1.474907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105274 2.803571 0.000000 4 C 3.404610 3.443356 1.328309 0.000000 5 C 2.490454 3.008963 3.443433 2.803616 0.000000 6 C 1.467643 2.490454 3.404814 3.105227 1.336517 7 H 1.094099 2.112466 3.761857 4.159329 3.405572 8 H 2.128119 1.079852 3.277664 4.195910 4.088029 9 H 2.941385 2.808961 1.081805 2.124357 3.932409 10 H 3.513304 3.932146 2.124357 1.081805 2.809213 11 H 3.480161 4.088030 4.196075 3.277822 1.079852 12 H 2.162731 3.405574 4.159691 3.761863 2.112465 13 H 2.798203 2.806975 3.212399 2.712570 1.081404 14 H 4.063589 3.971222 2.126476 1.080898 2.858840 15 H 3.578964 2.859048 1.080898 2.126475 3.971130 16 H 2.134769 1.081404 2.712579 3.212568 2.806977 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480161 2.480004 0.000000 9 H 3.513715 3.293798 3.067828 0.000000 10 H 2.941312 4.100444 4.734172 2.516427 0.000000 11 H 2.128119 4.289785 5.166533 4.734589 3.068345 12 H 1.094099 2.371387 4.289788 4.101122 3.293766 13 H 2.134770 3.857940 3.844246 3.906857 3.106940 14 H 3.578727 4.952752 4.784331 3.099838 1.804386 15 H 4.063764 4.306453 3.137874 1.804387 3.099838 16 H 2.798202 3.097700 1.804829 3.106730 3.906925 11 12 13 14 15 11 H 0.000000 12 H 2.480003 0.000000 13 H 1.804829 3.097700 0.000000 14 H 3.137647 4.306175 2.518639 0.000000 15 H 4.784243 4.953073 3.460103 2.524684 0.000000 16 H 3.844252 3.857939 2.229898 3.460469 2.518739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030623 2.8653391 1.9727338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219111369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756149143483E-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=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233078 -0.000025928 0.000223498 2 6 0.002868006 -0.000299517 0.001020381 3 6 -0.004076037 0.000004697 -0.001251335 4 6 -0.004076009 0.000002790 -0.001251553 5 6 0.002868044 0.000294187 0.001020399 6 6 0.001232804 0.000023728 0.000223310 7 1 0.000055630 0.000012867 -0.000018160 8 1 0.000341572 -0.000017064 0.000122938 9 1 -0.000277911 0.000000673 -0.000072193 10 1 -0.000277935 -0.000000179 -0.000072244 11 1 0.000341516 0.000016434 0.000122933 12 1 0.000055544 -0.000012961 -0.000018204 13 1 0.000235985 0.000048020 0.000095285 14 1 -0.000380083 0.000000320 -0.000120172 15 1 -0.000380112 0.000000400 -0.000120148 16 1 0.000235908 -0.000048465 0.000095265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076037 RMS 0.001109612 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 = 0.002334761 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96401 # 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 1.278234 -0.734992 -0.266615 2 6 0 0.660773 -1.506255 0.633231 3 6 0 -1.850308 -0.662489 -0.383294 4 6 0 -1.849016 0.665690 -0.383573 5 6 0 0.663430 1.505099 0.633301 6 6 0 1.279585 0.732790 -0.266543 7 1 0 1.828020 -1.186663 -1.097872 8 1 0 0.665063 -2.585138 0.587130 9 1 0 -1.482480 -1.257243 -1.208661 10 1 0 -1.480023 1.259381 -1.209185 11 1 0 0.669710 2.583977 0.587304 12 1 0 1.830303 1.183530 -1.097688 13 1 0 0.114094 1.117135 1.480029 14 1 0 -2.214919 1.264453 0.438567 15 1 0 -2.217370 -1.260193 0.439099 16 1 0 0.112257 -1.117364 1.480065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131556 2.837392 0.000000 4 C 3.428598 3.471351 1.328179 0.000000 5 C 2.491153 3.011356 3.471424 2.837434 0.000000 6 C 1.467783 2.491153 3.428799 3.131508 1.336349 7 H 1.094194 2.112185 3.783580 4.178759 3.405703 8 H 2.127885 1.079875 3.311404 4.222646 4.090498 9 H 2.963400 2.836918 1.081786 2.124333 3.953264 10 H 3.531848 3.953005 2.124333 1.081786 2.837169 11 H 3.480666 4.090499 4.222805 3.311556 1.079875 12 H 2.162450 3.405705 4.179119 3.783584 2.112184 13 H 2.799351 2.810356 3.240048 2.744197 1.081311 14 H 4.086218 3.998040 2.126382 1.080887 2.894949 15 H 3.604596 2.895158 1.080886 2.126381 3.997946 16 H 2.134620 1.081311 2.744208 3.240218 2.810358 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 3.480666 2.479401 0.000000 9 H 3.532254 3.313105 3.098404 0.000000 10 H 2.963328 4.115662 4.754836 2.516626 0.000000 11 H 2.127885 4.289432 5.169116 4.755247 3.098915 12 H 1.094194 2.370194 4.289434 4.116335 3.313072 13 H 2.134620 3.858834 3.848073 3.926293 3.129428 14 H 3.604359 4.971315 4.809960 3.099803 1.804213 15 H 4.086393 4.328148 3.175817 1.804213 3.099802 16 H 2.799350 3.097484 1.804796 3.129217 3.926364 11 12 13 14 15 11 H 0.000000 12 H 2.479400 0.000000 13 H 1.804796 3.097484 0.000000 14 H 3.175586 4.327869 2.555513 0.000000 15 H 4.809868 4.971635 3.488689 2.524648 0.000000 16 H 3.848077 3.858834 2.234500 3.489057 2.555616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955479 2.8137944 1.9483215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125126664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750354443661E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166102 -0.000018230 0.000199697 2 6 0.002399286 -0.000168571 0.000834718 3 6 -0.003522035 0.000001781 -0.001040893 4 6 -0.003522010 0.000004685 -0.001041094 5 6 0.002399151 0.000164108 0.000834725 6 6 0.001165887 0.000016148 0.000199566 7 1 0.000056103 0.000007760 -0.000012017 8 1 0.000270531 -0.000008475 0.000098885 9 1 -0.000239601 0.000001174 -0.000057818 10 1 -0.000239620 -0.000000748 -0.000057862 11 1 0.000270475 0.000007977 0.000098881 12 1 0.000056044 -0.000007854 -0.000012046 13 1 0.000206531 0.000027403 0.000082064 14 1 -0.000336663 -0.000000249 -0.000104440 15 1 -0.000336681 0.000000886 -0.000104416 16 1 0.000206500 -0.000027795 0.000082051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522035 RMS 0.000950663 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 = 0.002279657 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22530 # 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 1.285127 -0.735052 -0.265518 2 6 0 0.674090 -1.507003 0.637905 3 6 0 -1.870261 -0.662415 -0.389054 4 6 0 -1.868969 0.665653 -0.389333 5 6 0 0.676747 1.505822 0.637975 6 6 0 1.286477 0.732837 -0.265446 7 1 0 1.832233 -1.186281 -1.098868 8 1 0 0.682420 -2.585954 0.593576 9 1 0 -1.498142 -1.257316 -1.212371 10 1 0 -1.495687 1.259482 -1.212898 11 1 0 0.687064 2.584760 0.593750 12 1 0 1.834513 1.183141 -1.098685 13 1 0 0.127688 1.118562 1.485112 14 1 0 -2.237480 1.264440 0.431618 15 1 0 -2.239933 -1.260137 0.432151 16 1 0 0.125849 -1.118816 1.485147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158641 2.870835 0.000000 4 C 3.453350 3.498971 1.328068 0.000000 5 C 2.491575 3.012826 3.499041 2.870874 0.000000 6 C 1.467890 2.491574 3.453549 3.158592 1.336206 7 H 1.094259 2.111998 3.806144 4.199046 3.405758 8 H 2.127706 1.079894 3.343911 4.248369 4.092021 9 H 2.985947 2.864343 1.081772 2.124314 3.973519 10 H 3.550862 3.973266 2.124315 1.081772 2.864591 11 H 3.480974 4.092022 4.248524 3.344059 1.079894 12 H 2.162280 3.405759 4.199404 3.806146 2.111998 13 H 2.800046 2.812455 3.267441 2.775844 1.081239 14 H 4.110077 4.025008 2.126293 1.080883 2.931479 15 H 3.631598 2.931690 1.080882 2.126292 4.024912 16 H 2.134486 1.081239 2.775857 3.267614 2.812457 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480974 2.479015 0.000000 9 H 3.551265 3.333066 3.127551 0.000000 10 H 2.985876 4.131562 4.774398 2.516799 0.000000 11 H 2.127706 4.289186 5.170716 4.774804 3.128057 12 H 1.094259 2.369423 4.289188 4.132232 3.333032 13 H 2.134486 3.859368 3.850455 3.945191 3.151898 14 H 3.631360 4.991090 4.835037 3.099769 1.804082 15 H 4.110250 4.351092 3.213098 1.804083 3.099769 16 H 2.800045 3.097326 1.804762 3.151688 3.945266 11 12 13 14 15 11 H 0.000000 12 H 2.479015 0.000000 13 H 1.804762 3.097326 0.000000 14 H 3.212863 4.350812 2.593290 0.000000 15 H 4.834941 4.991410 3.517465 2.524578 0.000000 16 H 3.850458 3.859368 2.237378 3.517834 2.593395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897004 2.7629402 1.9241872 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084912822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400170690E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089678 -0.000012428 0.000178357 2 6 0.001997620 -0.000079012 0.000675273 3 6 -0.003033471 -0.000000425 -0.000859208 4 6 -0.003033450 0.000005990 -0.000859392 5 6 0.001997376 0.000075295 0.000675271 6 6 0.001089514 0.000010481 0.000178273 7 1 0.000056946 0.000004129 -0.000006445 8 1 0.000214054 -0.000002849 0.000079339 9 1 -0.000204747 0.000001661 -0.000044660 10 1 -0.000204761 -0.000001298 -0.000044697 11 1 0.000214000 0.000002453 0.000079337 12 1 0.000056910 -0.000004224 -0.000006462 13 1 0.000177410 0.000013015 0.000068430 14 1 -0.000297238 -0.000000749 -0.000090931 15 1 -0.000297249 0.000001311 -0.000090908 16 1 0.000177409 -0.000013352 0.000068425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033471 RMS 0.000812498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247893 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48659 # 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 1.292626 -0.735100 -0.264354 2 6 0 0.687069 -1.507364 0.642306 3 6 0 -1.890377 -0.662350 -0.394604 4 6 0 -1.889085 0.665624 -0.394886 5 6 0 0.689723 1.506159 0.642377 6 6 0 1.293974 0.732872 -0.264283 7 1 0 1.837216 -1.186080 -1.099538 8 1 0 0.698535 -2.586366 0.599618 9 1 0 -1.513691 -1.257377 -1.215738 10 1 0 -1.511237 1.259571 -1.216268 11 1 0 0.703175 2.585142 0.599792 12 1 0 1.839494 1.182931 -1.099356 13 1 0 0.141221 1.119254 1.489966 14 1 0 -2.260839 1.264416 0.424601 15 1 0 -2.263292 -1.260069 0.425137 16 1 0 0.139383 -1.119533 1.490001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186497 2.903869 0.000000 4 C 3.478843 3.526218 1.327974 0.000000 5 C 2.491765 3.013524 3.526283 2.903905 0.000000 6 C 1.467972 2.491765 3.479040 3.186447 1.336085 7 H 1.094300 2.111891 3.829644 4.220268 3.405753 8 H 2.127575 1.079907 3.375319 4.273202 4.092758 9 H 3.008873 2.891049 1.081763 2.124301 3.993089 10 H 3.570223 3.992840 2.124301 1.081763 2.891296 11 H 3.481122 4.092759 4.273352 3.375462 1.079907 12 H 2.162207 3.405754 4.220625 3.829646 2.111891 13 H 2.800357 2.813467 3.294405 2.807238 1.081184 14 H 4.135194 4.052199 2.126209 1.080884 2.968448 15 H 3.659992 2.968661 1.080884 2.126208 4.052100 16 H 2.134366 1.081184 2.807255 3.294582 2.813468 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 3.570622 3.353680 3.155261 0.000000 10 H 3.008803 4.148129 4.792886 2.516949 0.000000 11 H 2.127575 4.289043 5.171510 4.793287 3.155761 12 H 1.094300 2.369012 4.289045 4.148795 3.353646 13 H 2.134366 3.859597 3.851615 3.963325 3.173958 14 H 3.659754 5.012184 4.859737 3.099739 1.803989 15 H 4.135367 4.375418 3.249912 1.803990 3.099738 16 H 2.800357 3.097221 1.804724 3.173748 3.963404 11 12 13 14 15 11 H 0.000000 12 H 2.478815 0.000000 13 H 1.804725 3.097221 0.000000 14 H 3.249675 4.375136 2.631723 0.000000 15 H 4.859638 5.012503 3.546368 2.524486 0.000000 16 H 3.851617 3.859598 2.238788 3.546739 2.631832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853587 2.7128823 1.9003075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097939521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173298682E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-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 0.001007232 -0.000008024 0.000160419 2 6 0.001656233 -0.000023854 0.000538738 3 6 -0.002605103 -0.000002259 -0.000703560 4 6 -0.002605086 0.000007036 -0.000703727 5 6 0.001655934 0.000020771 0.000538728 6 6 0.001007117 0.000006224 0.000160376 7 1 0.000057744 0.000001764 -0.000001621 8 1 0.000169698 0.000000454 0.000063127 9 1 -0.000173231 0.000002211 -0.000032544 10 1 -0.000173241 -0.000001903 -0.000032576 11 1 0.000169649 -0.000000768 0.000063126 12 1 0.000057725 -0.000001861 -0.000001629 13 1 0.000149615 0.000004007 0.000055244 14 1 -0.000261958 -0.000001276 -0.000079683 15 1 -0.000261963 0.000001770 -0.000079661 16 1 0.000149636 -0.000004292 0.000055245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605103 RMS 0.000692905 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 = 0.002261564 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74788 # 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 1.300714 -0.735139 -0.263105 2 6 0 0.699692 -1.507434 0.646391 3 6 0 -1.910638 -0.662291 -0.399919 4 6 0 -1.909346 0.665602 -0.400202 5 6 0 0.702344 1.506206 0.646461 6 6 0 1.302062 0.732896 -0.263034 7 1 0 1.843096 -1.186018 -1.099808 8 1 0 0.713571 -2.586477 0.605223 9 1 0 -1.528961 -1.257429 -1.218659 10 1 0 -1.526507 1.259648 -1.219192 11 1 0 0.718207 2.585226 0.605396 12 1 0 1.845373 1.182859 -1.099627 13 1 0 0.154471 1.119388 1.494445 14 1 0 -2.285070 1.264386 0.417487 15 1 0 -2.287524 -1.259993 0.418024 16 1 0 0.152635 -1.119693 1.494481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215090 2.936470 0.000000 4 C 3.505047 3.553101 1.327894 0.000000 5 C 2.491783 3.013642 3.553163 2.936502 0.000000 6 C 1.468036 2.491783 3.505242 3.215040 1.335983 7 H 1.094322 2.111845 3.854173 4.242495 3.405707 8 H 2.127483 1.079917 3.405771 4.297278 4.092907 9 H 3.031984 2.916815 1.081758 2.124291 4.011866 10 H 3.589771 4.011622 2.124291 1.081758 2.917058 11 H 3.481153 4.092907 4.297423 3.405909 1.079917 12 H 2.162207 3.405707 4.242851 3.854175 2.111845 13 H 2.800380 2.813656 3.320793 2.838124 1.081143 14 H 4.161628 4.079729 2.126131 1.080891 3.005919 15 H 3.689832 3.006134 1.080890 2.126130 4.079627 16 H 2.134262 1.081143 2.838145 3.320974 2.813657 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590167 3.374906 3.181488 0.000000 10 H 3.031915 4.165304 4.810314 2.517078 0.000000 11 H 2.127483 4.288983 5.171705 4.810710 3.181983 12 H 1.094322 2.368878 4.288984 4.165969 3.374873 13 H 2.134262 3.859598 3.851850 3.980469 3.195181 14 H 3.689594 5.034721 4.884285 3.099713 1.803928 15 H 4.161800 4.401285 3.286515 1.803928 3.099712 16 H 2.800379 3.097158 1.804684 3.194974 3.980553 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 1.804684 3.097158 0.000000 14 H 3.286274 4.401004 2.670622 0.000000 15 H 4.884182 5.035040 3.575399 2.524380 0.000000 16 H 3.851852 3.859598 2.239082 3.575774 2.670734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823261 2.6637183 1.8766487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162003246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573616619E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922336 -0.000004670 0.000145867 2 6 0.001367827 0.000005031 0.000422342 3 6 -0.002231415 -0.000004005 -0.000571098 4 6 -0.002231399 0.000008093 -0.000571248 5 6 0.001367514 -0.000007578 0.000422326 6 6 0.000922261 0.000003022 0.000145856 7 1 0.000058197 0.000000394 0.000002368 8 1 0.000135037 0.000002020 0.000049446 9 1 -0.000144915 0.000002912 -0.000021202 10 1 -0.000144924 -0.000002653 -0.000021229 11 1 0.000134995 -0.000002271 0.000049447 12 1 0.000058192 -0.000000492 0.000002368 13 1 0.000123892 -0.000000798 0.000043101 14 1 -0.000230760 -0.000001943 -0.000070736 15 1 -0.000230760 0.000002376 -0.000070716 16 1 0.000123925 0.000000562 0.000043108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231415 RMS 0.000589750 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 = 0.002394023 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00917 # 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 1.309377 -0.735171 -0.261745 2 6 0 0.711943 -1.507318 0.650110 3 6 0 -1.931026 -0.662237 -0.404968 4 6 0 -1.929734 0.665586 -0.405252 5 6 0 0.714592 1.506066 0.650180 6 6 0 1.310725 0.732913 -0.261674 7 1 0 1.849989 -1.186047 -1.099607 8 1 0 0.727684 -2.586394 0.610328 9 1 0 -1.543744 -1.257470 -1.221004 10 1 0 -1.541291 1.259715 -1.221540 11 1 0 0.732315 2.585116 0.610502 12 1 0 1.852266 1.182877 -1.099426 13 1 0 0.167223 1.119163 1.498413 14 1 0 -2.310297 1.264354 0.410221 15 1 0 -2.312753 -1.259914 0.410761 16 1 0 0.165392 -1.119493 1.498449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244387 2.968608 0.000000 4 C 3.531934 3.579631 1.327824 0.000000 5 C 2.491690 3.013385 3.579689 2.968636 0.000000 6 C 1.468084 2.491690 3.532127 3.244337 1.335896 7 H 1.094332 2.111841 3.879816 4.265791 3.405635 8 H 2.127418 1.079925 3.435396 4.320723 4.092676 9 H 3.055040 2.941362 1.081759 2.124284 4.029707 10 H 3.609305 4.029467 2.124284 1.081759 2.941603 11 H 3.481109 4.092676 4.320864 3.435529 1.079925 12 H 2.162254 3.405636 4.266147 3.879818 2.111841 13 H 2.800220 2.813315 3.346475 2.868257 1.081114 14 H 4.189473 4.107754 2.126061 1.080902 3.044004 15 H 3.721216 3.044221 1.080901 2.126060 4.107649 16 H 2.134172 1.081113 2.868283 3.346661 2.813316 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609699 3.396654 3.206119 0.000000 10 H 3.054972 4.182989 4.826649 2.517186 0.000000 11 H 2.127418 4.288979 5.171513 4.827041 3.206610 12 H 1.094332 2.368925 4.288979 4.183653 3.396622 13 H 2.134172 3.859456 3.851489 3.996375 3.215107 14 H 3.720978 5.058856 4.908934 3.099692 1.803895 15 H 4.189644 4.428892 3.323196 1.803895 3.099692 16 H 2.800219 3.097127 1.804642 3.214904 3.996466 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 1.804642 3.097127 0.000000 14 H 3.322953 4.428612 2.709861 0.000000 15 H 4.908828 5.059176 3.604618 2.524269 0.000000 16 H 3.851491 3.859456 2.238657 3.604997 2.709979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804027 2.6155370 1.8531767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274583617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734512752227E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838226 -0.000002124 0.000133961 2 6 0.001125157 0.000016013 0.000323823 3 6 -0.001906902 -0.000005947 -0.000458975 4 6 -0.001906882 0.000009439 -0.000459108 5 6 0.001124854 -0.000018109 0.000323800 6 6 0.000838189 0.000000625 0.000133977 7 1 0.000058140 -0.000000272 0.000005545 8 1 0.000107898 0.000002413 0.000037852 9 1 -0.000119679 0.000003895 -0.000010259 10 1 -0.000119688 -0.000003680 -0.000010281 11 1 0.000107864 -0.000002613 0.000037855 12 1 0.000058147 0.000000174 0.000005552 13 1 0.000100694 -0.000002696 0.000032304 14 1 -0.000203379 -0.000002894 -0.000064190 15 1 -0.000203376 0.000003274 -0.000064171 16 1 0.000100736 0.000002503 0.000032315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906902 RMS 0.000501081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829149 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27046 # 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 1.318606 -0.735198 -0.260253 2 6 0 0.723799 -1.507107 0.653410 3 6 0 -1.951517 -0.662188 -0.409718 4 6 0 -1.950225 0.665575 -0.410003 5 6 0 0.726444 1.505833 0.653479 6 6 0 1.319953 0.732923 -0.260181 7 1 0 1.858007 -1.186124 -1.098871 8 1 0 0.740998 -2.586212 0.614862 9 1 0 -1.557773 -1.257501 -1.222606 10 1 0 -1.555320 1.259771 -1.223145 11 1 0 0.745626 2.584909 0.615036 12 1 0 1.860286 1.182940 -1.098687 13 1 0 0.179275 1.118762 1.501738 14 1 0 -2.336699 1.264323 0.402721 15 1 0 -2.339154 -1.259833 0.403263 16 1 0 0.177450 -1.119115 1.501777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274351 3.000240 0.000000 4 C 3.559472 3.605800 1.327764 0.000000 5 C 2.491542 3.012941 3.605854 3.000265 0.000000 6 C 1.468121 2.491542 3.559665 3.274301 1.335821 7 H 1.094334 2.111858 3.906649 4.290216 3.405554 8 H 2.127372 1.079931 3.464284 4.343633 4.092254 9 H 3.077739 2.964340 1.081767 2.124279 4.046401 10 H 3.628569 4.046166 2.124279 1.081767 2.964577 11 H 3.481027 4.092254 4.343770 3.464413 1.079931 12 H 2.162323 3.405554 4.290573 3.906654 2.111858 13 H 2.799974 2.812713 3.371309 2.897396 1.081093 14 H 4.218871 4.136462 2.125998 1.080917 3.082865 15 H 3.754292 3.083083 1.080917 2.125997 4.136353 16 H 2.134099 1.081093 2.897429 3.371501 2.812714 6 7 8 9 10 6 C 0.000000 7 H 2.162323 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.628961 3.418765 3.228949 0.000000 10 H 3.077672 4.201030 4.841790 2.517273 0.000000 11 H 2.127372 4.289005 5.171124 4.842178 3.229436 12 H 1.094334 2.369065 4.289005 4.201694 3.418736 13 H 2.134099 3.859250 3.850834 4.010738 3.233218 14 H 3.754055 5.084783 4.933948 3.099679 1.803888 15 H 4.219041 4.458475 3.360267 1.803889 3.099678 16 H 2.799974 3.097116 1.804599 3.233019 4.010835 11 12 13 14 15 11 H 0.000000 12 H 2.478877 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360022 4.458198 2.749391 0.000000 15 H 4.933839 5.085105 3.634123 2.524158 0.000000 16 H 3.850835 3.859250 2.237878 3.634508 2.749515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794240 2.5684231 1.8298702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434678333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731912840920E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-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=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757519 -0.000000247 0.000123716 2 6 0.000921482 0.000016655 0.000241204 3 6 -0.001626279 -0.000008440 -0.000364474 4 6 -0.001626256 0.000011414 -0.000364593 5 6 0.000921202 -0.000018371 0.000241175 6 6 0.000757516 -0.000001107 0.000123755 7 1 0.000057521 -0.000000498 0.000008022 8 1 0.000086493 0.000002138 0.000028133 9 1 -0.000097470 0.000005357 0.000000813 10 1 -0.000097480 -0.000005179 0.000000793 11 1 0.000086465 -0.000002301 0.000028136 12 1 0.000057540 0.000000401 0.000008036 13 1 0.000080235 -0.000002884 0.000022903 14 1 -0.000179387 -0.000004342 -0.000060277 15 1 -0.000179379 0.000004674 -0.000060262 16 1 0.000080280 0.000002730 0.000022920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626279 RMS 0.000425157 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 = 0.003979171 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53174 # 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 1.328394 -0.735221 -0.258611 2 6 0 0.735224 -1.506873 0.656238 3 6 0 -1.972078 -0.662144 -0.414127 4 6 0 -1.970786 0.665568 -0.414414 5 6 0 0.737866 1.505579 0.656307 6 6 0 1.329742 0.732929 -0.258539 7 1 0 1.867260 -1.186215 -1.097536 8 1 0 0.753596 -2.586003 0.618758 9 1 0 -1.570708 -1.257522 -1.223250 10 1 0 -1.568256 1.259814 -1.223792 11 1 0 0.758220 2.584677 0.618933 12 1 0 1.869543 1.183016 -1.097350 13 1 0 0.190427 1.118326 1.504291 14 1 0 -2.364511 1.264296 0.394864 15 1 0 -2.366967 -1.259754 0.395409 16 1 0 0.188609 -1.118700 1.504333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304942 3.031292 0.000000 4 C 3.587628 3.631567 1.327712 0.000000 5 C 2.491381 3.012453 3.631617 3.031312 0.000000 6 C 1.468150 2.491381 3.587819 3.304893 1.335757 7 H 1.094334 2.111883 3.934745 4.315826 3.405474 8 H 2.127338 1.079937 3.492475 4.366052 4.091785 9 H 3.099697 2.985293 1.081782 2.124277 4.061646 10 H 3.647235 4.061415 2.124277 1.081782 2.985527 11 H 3.480934 4.091785 4.366186 3.492601 1.079937 12 H 2.162396 3.405474 4.316185 3.934753 2.111883 13 H 2.799720 2.812058 3.395118 2.925279 1.081079 14 H 4.250017 4.166059 2.125944 1.080937 3.122709 15 H 3.789271 3.122929 1.080937 2.125944 4.165948 16 H 2.134043 1.081079 2.925321 3.395319 2.812058 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 3.480934 2.478975 0.000000 9 H 3.647625 3.441005 3.249653 0.000000 10 H 3.099631 4.219215 4.855543 2.517337 0.000000 11 H 2.127337 4.289040 5.170682 4.855928 3.250137 12 H 1.094334 2.369233 4.289041 4.219882 3.440981 13 H 2.134043 3.859039 3.850115 4.023149 3.248911 14 H 3.789035 5.112744 4.959589 3.099674 1.803909 15 H 4.250187 4.490320 3.398049 1.803910 3.099674 16 H 2.799720 3.097120 1.804559 3.248720 4.023254 11 12 13 14 15 11 H 0.000000 12 H 2.478975 0.000000 13 H 1.804559 3.097120 0.000000 14 H 3.397803 4.490047 2.789237 0.000000 15 H 4.959477 5.113069 3.664034 2.524052 0.000000 16 H 3.850116 3.859040 2.237026 3.664426 2.789369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792927 2.5224658 1.8067323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644636648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729705159140E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682046 0.000000984 0.000114333 2 6 0.000750886 0.000012844 0.000172568 3 6 -0.001384649 -0.000011985 -0.000285085 4 6 -0.001384621 0.000014515 -0.000285191 5 6 0.000750627 -0.000014244 0.000172528 6 6 0.000682083 -0.000002203 0.000114398 7 1 0.000056360 -0.000000483 0.000009983 8 1 0.000069427 0.000001609 0.000020157 9 1 -0.000078377 0.000007608 0.000012768 10 1 -0.000078392 -0.000007461 0.000012752 11 1 0.000069408 -0.000001739 0.000020162 12 1 0.000056388 0.000000387 0.000010004 13 1 0.000062551 -0.000002287 0.000014763 14 1 -0.000158174 -0.000006611 -0.000059471 15 1 -0.000158162 0.000006900 -0.000059457 16 1 0.000062600 0.000002166 0.000014786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384649 RMS 0.000360450 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 = 0.006563989 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79301 # 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 1.338739 -0.735241 -0.256813 2 6 0 0.746164 -1.506661 0.658538 3 6 0 -1.992659 -0.662102 -0.418145 4 6 0 -1.991367 0.665564 -0.418433 5 6 0 0.748802 1.505346 0.658606 6 6 0 1.340088 0.732930 -0.256740 7 1 0 1.877856 -1.186301 -1.095543 8 1 0 0.765513 -2.585812 0.621964 9 1 0 -1.582119 -1.257531 -1.222651 10 1 0 -1.579667 1.259844 -1.223197 11 1 0 0.770134 2.584463 0.622141 12 1 0 1.880145 1.183083 -1.095352 13 1 0 0.200473 1.117937 1.505934 14 1 0 -2.394033 1.264275 0.386482 15 1 0 -2.396489 -1.259678 0.387030 16 1 0 0.198666 -1.118331 1.505981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.336105 3.061647 0.000000 4 C 3.616350 3.656844 1.327667 0.000000 5 C 2.491234 3.012007 3.656889 3.061662 0.000000 6 C 1.468172 2.491234 3.616541 3.336057 1.335702 7 H 1.094335 2.111908 3.964157 4.342669 3.405402 8 H 2.127310 1.079944 3.519943 4.387968 4.091355 9 H 3.120424 3.003638 1.081808 2.124276 4.075023 10 H 3.664882 4.074796 2.124276 1.081808 3.003868 11 H 3.480848 4.091356 4.388098 3.520065 1.079944 12 H 2.162460 3.405402 4.343032 3.964171 2.111908 13 H 2.799500 2.811472 3.417668 2.951610 1.081071 14 H 4.283163 4.196777 2.125901 1.080964 3.163792 15 H 3.826422 3.164015 1.080964 2.125901 4.196662 16 H 2.134003 1.081071 2.951663 3.417880 2.811472 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480848 2.479066 0.000000 9 H 3.665272 3.463042 3.267768 0.000000 10 H 3.120360 4.237262 4.867603 2.517377 0.000000 11 H 2.127310 4.289073 5.170276 4.867984 3.268249 12 H 1.094335 2.369385 4.289073 4.237933 3.463024 13 H 2.134003 3.858861 3.849471 4.033072 3.261471 14 H 3.826189 5.143030 4.986116 3.099681 1.803961 15 H 4.283333 4.524758 3.436871 1.803962 3.099681 16 H 2.799500 3.097132 1.804522 3.261289 4.033187 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 1.804522 3.097132 0.000000 14 H 3.436624 4.524491 2.829497 0.000000 15 H 4.986001 5.143359 3.694485 2.523955 0.000000 16 H 3.849472 3.858862 2.236270 3.694886 2.829640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799962 2.4777721 1.7837985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911602356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727828852481E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612905 0.000001521 0.000105471 2 6 0.000608378 0.000008412 0.000115893 3 6 -0.001177589 -0.000017351 -0.000218541 4 6 -0.001177552 0.000019501 -0.000218636 5 6 0.000608140 -0.000009549 0.000115843 6 6 0.000612975 -0.000002613 0.000105560 7 1 0.000054698 -0.000000339 0.000011666 8 1 0.000055684 0.000001096 0.000013764 9 1 -0.000062725 0.000011143 0.000026715 10 1 -0.000062745 -0.000011019 0.000026702 11 1 0.000055671 -0.000001202 0.000013772 12 1 0.000054734 0.000000245 0.000011696 13 1 0.000047577 -0.000001480 0.000007634 14 1 -0.000138901 -0.000010211 -0.000062608 15 1 -0.000138881 0.000010458 -0.000062598 16 1 0.000047629 0.000001389 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177589 RMS 0.000305638 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 = 0.011456352 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05426 # 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 1.349635 -0.735259 -0.254862 2 6 0 0.756547 -1.506486 0.660250 3 6 0 -2.013186 -0.662064 -0.421712 4 6 0 -2.011894 0.665564 -0.422002 5 6 0 0.759181 1.505152 0.660317 6 6 0 1.350985 0.732929 -0.254787 7 1 0 1.889892 -1.186371 -1.092834 8 1 0 0.776736 -2.585655 0.624444 9 1 0 -1.591468 -1.257529 -1.220445 10 1 0 -1.589016 1.259858 -1.220993 11 1 0 0.781355 2.584285 0.624622 12 1 0 1.892190 1.183133 -1.092635 13 1 0 0.209202 1.117630 1.506521 14 1 0 -2.425622 1.264262 0.377343 15 1 0 -2.428078 -1.259607 0.377893 16 1 0 0.207407 -1.118041 1.506575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367753 3.091134 0.000000 4 C 3.645562 3.681486 1.327629 0.000000 5 C 2.491110 3.011640 3.681525 3.091145 0.000000 6 C 1.468189 2.491110 3.645754 3.367708 1.335655 7 H 1.094338 2.111930 3.994912 4.370768 3.405340 8 H 2.127289 1.079951 3.546591 4.409300 4.091002 9 H 3.139300 3.018636 1.081849 2.124277 4.085978 10 H 3.680975 4.085756 2.124278 1.081849 3.018861 11 H 3.480777 4.091002 4.409429 3.546711 1.079951 12 H 2.162512 3.405340 4.371139 3.994934 2.111930 13 H 2.799332 2.811005 3.438663 2.976043 1.081070 14 H 4.318603 4.228863 2.125871 1.081000 3.206411 15 H 3.866062 3.206636 1.081000 2.125870 4.228744 16 H 2.133980 1.081069 2.976112 3.438889 2.811005 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480777 2.479144 0.000000 9 H 3.681365 3.484424 3.282670 0.000000 10 H 3.139239 4.254793 4.877539 2.517388 0.000000 11 H 2.127289 4.289098 5.169943 4.877919 3.283149 12 H 1.094338 2.369506 4.289098 4.255472 3.484417 13 H 2.133980 3.858729 3.848958 4.039819 3.270038 14 H 3.865833 5.175972 5.013783 3.099704 1.804052 15 H 4.318774 4.562156 3.477071 1.804052 3.099704 16 H 2.799332 3.097152 1.804489 3.269870 4.039947 11 12 13 14 15 11 H 0.000000 12 H 2.479144 0.000000 13 H 1.804490 3.097152 0.000000 14 H 3.476825 4.561898 2.870338 0.000000 15 H 5.013666 5.176307 3.725628 2.523871 0.000000 16 H 3.848959 3.858729 2.235672 3.726041 2.870496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816038 2.4344837 1.7611415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248518374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726229730127E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550566 0.000001232 0.000097258 2 6 0.000489888 0.000005335 0.000069072 3 6 -0.001001191 -0.000025706 -0.000162843 4 6 -0.001001139 0.000027531 -0.000162930 5 6 0.000489661 -0.000006254 0.000069007 6 6 0.000550679 -0.000002208 0.000097376 7 1 0.000052567 -0.000000100 0.000013344 8 1 0.000044535 0.000000736 0.000008734 9 1 -0.000051221 0.000016731 0.000044267 10 1 -0.000051252 -0.000016620 0.000044258 11 1 0.000044530 -0.000000822 0.000008745 12 1 0.000052613 0.000000007 0.000013387 13 1 0.000035201 -0.000000714 0.000001197 14 1 -0.000120363 -0.000015926 -0.000071061 15 1 -0.000120333 0.000016131 -0.000071054 16 1 0.000035258 0.000000647 0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001191 RMS 0.000259632 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 = 0.020487800 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31549 # 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 1.361060 -0.735276 -0.252770 2 6 0 0.766276 -1.506351 0.661311 3 6 0 -2.033545 -0.662029 -0.424754 4 6 0 -2.032253 0.665566 -0.425045 5 6 0 0.768905 1.504999 0.661377 6 6 0 1.362414 0.732925 -0.252691 7 1 0 1.903443 -1.186427 -1.089354 8 1 0 0.787211 -2.585536 0.626164 9 1 0 -1.598113 -1.257512 -1.216165 10 1 0 -1.595662 1.259853 -1.216716 11 1 0 0.791831 2.584146 0.626345 12 1 0 1.905756 1.183165 -1.089144 13 1 0 0.216391 1.117403 1.505900 14 1 0 -2.459666 1.264260 0.367138 15 1 0 -2.462123 -1.259542 0.367691 16 1 0 0.214614 -1.117828 1.505965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399748 3.119521 0.000000 4 C 3.675134 3.705288 1.327596 0.000000 5 C 2.491012 3.011351 3.705322 3.119526 0.000000 6 C 1.468202 2.491012 3.675328 3.399707 1.335616 7 H 1.094344 2.111949 4.026979 4.400100 3.405291 8 H 2.127273 1.079960 3.572250 4.429907 4.090727 9 H 3.155562 3.029385 1.081911 2.124283 4.093825 10 H 3.694853 4.093608 2.124283 1.081911 3.029605 11 H 3.480723 4.090727 4.430035 3.572369 1.079960 12 H 2.162551 3.405291 4.400482 4.027015 2.111949 13 H 2.799215 2.810656 3.457747 2.998183 1.081074 14 H 4.356648 4.262573 2.125855 1.081050 3.250877 15 H 3.908524 3.251106 1.081050 2.125855 4.262449 16 H 2.133972 1.081074 2.998274 3.457991 2.810656 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480722 2.479210 0.000000 9 H 3.695246 3.504572 3.293569 0.000000 10 H 3.155505 4.271328 4.884804 2.517367 0.000000 11 H 2.127273 4.289117 5.169684 4.885184 3.294048 12 H 1.094344 2.369593 4.289117 4.272018 3.504580 13 H 2.133971 3.858642 3.848574 4.042559 3.273602 14 H 3.908299 5.211905 5.042840 3.099751 1.804194 15 H 4.356820 4.602878 3.518983 1.804194 3.099751 16 H 2.799215 3.097181 1.804462 3.273451 4.042705 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 1.804463 3.097181 0.000000 14 H 3.518739 4.602634 2.911980 0.000000 15 H 5.042723 5.212250 3.757635 2.523803 0.000000 16 H 3.848575 3.858642 2.235232 3.758064 2.912159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842477 2.3927982 1.7388751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674843005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724859082997E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495099 -0.000000027 0.000090128 2 6 0.000392122 0.000004331 0.000030037 3 6 -0.000852068 -0.000038746 -0.000116267 4 6 -0.000851992 0.000040298 -0.000116347 5 6 0.000391899 -0.000005077 0.000029953 6 6 0.000495255 -0.000000839 0.000090280 7 1 0.000049989 0.000000255 0.000015307 8 1 0.000035478 0.000000568 0.000004809 9 1 -0.000045151 0.000025497 0.000067644 10 1 -0.000045198 -0.000025386 0.000067640 11 1 0.000035477 -0.000000638 0.000004822 12 1 0.000050039 -0.000000348 0.000015368 13 1 0.000025306 -0.000000023 -0.000004886 14 1 -0.000100832 -0.000024899 -0.000086833 15 1 -0.000100784 0.000025056 -0.000086831 16 1 0.000025361 -0.000000021 -0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852068 RMS 0.000221665 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 = 0.036668029 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57669 # 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 1.372963 -0.735291 -0.250555 2 6 0 0.775236 -1.506248 0.661658 3 6 0 -2.053574 -0.661997 -0.427191 4 6 0 -2.052283 0.665570 -0.427484 5 6 0 0.777859 1.504879 0.661721 6 6 0 1.374321 0.732920 -0.250472 7 1 0 1.918533 -1.186469 -1.085060 8 1 0 0.796855 -2.585447 0.627096 9 1 0 -1.601349 -1.257479 -1.209253 10 1 0 -1.598898 1.259826 -1.209808 11 1 0 0.801476 2.584040 0.627281 12 1 0 1.920866 1.183181 -1.084834 13 1 0 0.221825 1.117239 1.503926 14 1 0 -2.496527 1.264269 0.355477 15 1 0 -2.498984 -1.259484 0.356034 16 1 0 0.220070 -1.117676 1.504006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431869 3.146510 0.000000 4 C 3.704864 3.727987 1.327567 0.000000 5 C 2.490935 3.011129 3.728015 3.146507 0.000000 6 C 1.468211 2.490935 3.705062 3.431833 1.335584 7 H 1.094353 2.111968 4.060234 4.430556 3.405251 8 H 2.127263 1.079969 3.596683 4.449588 4.090517 9 H 3.168329 3.034856 1.082002 2.124293 4.097780 10 H 3.705754 4.097568 2.124294 1.082002 3.035069 11 H 3.480682 4.090517 4.449716 3.596803 1.079969 12 H 2.162581 3.405251 4.430954 4.060288 2.111968 13 H 2.799141 2.810403 3.474527 3.017601 1.081087 14 H 4.397552 4.298133 2.125859 1.081120 3.297466 15 H 3.954073 3.297698 1.081120 2.125858 4.298005 16 H 2.133978 1.081086 3.017719 3.474796 2.810403 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480682 2.479270 0.000000 9 H 3.706151 3.522787 3.299554 0.000000 10 H 3.168278 4.286285 4.888760 2.517307 0.000000 11 H 2.127263 4.289134 5.169489 4.889140 3.300034 12 H 1.094353 2.369652 4.289134 4.286992 3.522816 13 H 2.133978 3.858593 3.848295 4.040370 3.271042 14 H 3.953855 5.251097 5.073505 3.099829 1.804404 15 H 4.397727 4.647207 3.562893 1.804404 3.099828 16 H 2.799141 3.097220 1.804440 3.270915 4.040538 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 1.804441 3.097220 0.000000 14 H 3.562653 4.646981 2.954656 0.000000 15 H 5.073389 5.251456 3.790682 2.523754 0.000000 16 H 3.848296 3.858594 2.234916 3.791132 2.954861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880954 2.3529844 1.7171575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216875260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723672594777E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446338 -0.000002432 0.000084597 2 6 0.000312436 0.000005490 -0.000003050 3 6 -0.000727318 -0.000058632 -0.000077368 4 6 -0.000727205 0.000059956 -0.000077446 5 6 0.000312207 -0.000006102 -0.000003160 6 6 0.000446539 0.000001669 0.000084790 7 1 0.000046959 0.000000769 0.000017809 8 1 0.000028147 0.000000582 0.000001743 9 1 -0.000046513 0.000038882 0.000099492 10 1 -0.000046586 -0.000038752 0.000099494 11 1 0.000028151 -0.000000641 0.000001760 12 1 0.000047011 -0.000000863 0.000017897 13 1 0.000017768 0.000000656 -0.000010928 14 1 -0.000077915 -0.000038589 -0.000112392 15 1 -0.000077841 0.000038687 -0.000112396 16 1 0.000017822 -0.000000680 -0.000010839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727318 RMS 0.000191487 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 = 0.064411001 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83785 # 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 1.385241 -0.735306 -0.248245 2 6 0 0.783306 -1.506170 0.661238 3 6 0 -2.073063 -0.661967 -0.428949 4 6 0 -2.071771 0.665575 -0.429243 5 6 0 0.785922 1.504786 0.661298 6 6 0 1.386606 0.732912 -0.248157 7 1 0 1.935093 -1.186503 -1.079940 8 1 0 0.805568 -2.585383 0.627215 9 1 0 -1.600512 -1.257428 -1.199095 10 1 0 -1.598061 1.259774 -1.199652 11 1 0 0.810192 2.583959 0.627405 12 1 0 1.937456 1.183186 -1.079692 13 1 0 0.225333 1.117122 1.500493 14 1 0 -2.536422 1.264290 0.341905 15 1 0 -2.538878 -1.259434 0.342464 16 1 0 0.223608 -1.117567 1.500593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463799 3.171755 0.000000 4 C 3.734456 3.749280 1.327543 0.000000 5 C 2.490875 3.010957 3.749300 3.171745 0.000000 6 C 1.468218 2.490875 3.734660 3.463770 1.335559 7 H 1.094364 2.111989 4.094416 4.461901 3.405222 8 H 2.127260 1.079978 3.619603 4.468099 4.090358 9 H 3.176704 3.034024 1.082129 2.124311 4.097066 10 H 3.712899 4.096861 2.124312 1.082129 3.034229 11 H 3.480655 4.090357 4.468230 3.619725 1.079978 12 H 2.162604 3.405222 4.462322 4.094497 2.111990 13 H 2.799100 2.810222 3.488628 3.033886 1.081107 14 H 4.441408 4.335668 2.125884 1.081216 3.346314 15 H 4.002794 3.346551 1.081216 2.125884 4.335535 16 H 2.133998 1.081107 3.034040 3.488930 2.810222 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 3.713302 3.538323 3.299711 0.000000 10 H 3.176660 4.299045 4.888774 2.517203 0.000000 11 H 2.127260 4.289150 5.169344 4.889156 3.300195 12 H 1.094364 2.369690 4.289150 4.299776 3.538381 13 H 2.133998 3.858575 3.848094 4.032365 3.261273 14 H 4.002585 5.293626 5.105906 3.099946 1.804699 15 H 4.441588 4.695207 3.608953 1.804700 3.099946 16 H 2.799100 3.097270 1.804425 3.261179 4.032562 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 1.804426 3.097270 0.000000 14 H 3.608720 4.695008 2.998545 0.000000 15 H 5.105793 5.294005 3.824906 2.523725 0.000000 16 H 3.848094 3.858576 2.234690 3.825385 2.998786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933127 2.3153744 1.6961882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906572832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722629592309E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-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 0.000404019 -0.000006000 0.000080997 2 6 0.000248639 0.000008601 -0.000031578 3 6 -0.000624432 -0.000087441 -0.000044999 4 6 -0.000624266 0.000088577 -0.000045080 5 6 0.000248394 -0.000009119 -0.000031725 6 6 0.000404274 0.000005340 0.000081248 7 1 0.000043504 0.000001464 0.000020982 8 1 0.000022268 0.000000749 -0.000000668 9 1 -0.000057830 0.000058281 0.000142005 10 1 -0.000057940 -0.000058108 0.000142016 11 1 0.000022275 -0.000000799 -0.000000646 12 1 0.000043555 -0.000001564 0.000021110 13 1 0.000012436 0.000001383 -0.000017100 14 1 -0.000048745 -0.000058398 -0.000149790 15 1 -0.000048634 0.000058420 -0.000149803 16 1 0.000012484 -0.000001388 -0.000016969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624432 RMS 0.000169655 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 = 0.106092742 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09897 # 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 1.397744 -0.735320 -0.245874 2 6 0 0.790389 -1.506111 0.660033 3 6 0 -2.091773 -0.661940 -0.429978 4 6 0 -2.090481 0.665582 -0.430273 5 6 0 0.792997 1.504713 0.660088 6 6 0 1.399119 0.732904 -0.245778 7 1 0 1.952930 -1.186530 -1.074028 8 1 0 0.813267 -2.585336 0.626524 9 1 0 -1.595178 -1.257355 -1.185120 10 1 0 -1.592728 1.259693 -1.185680 11 1 0 0.817897 2.583898 0.626721 12 1 0 1.955334 1.183182 -1.073749 13 1 0 0.226844 1.117040 1.495573 14 1 0 -2.579281 1.264324 0.325953 15 1 0 -2.581737 -1.259392 0.326515 16 1 0 0.225160 -1.117489 1.495701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495141 3.194935 0.000000 4 C 3.763542 3.768877 1.327522 0.000000 5 C 2.490829 3.010825 3.768889 3.194914 0.000000 6 C 1.468224 2.490829 3.763754 3.495122 1.335539 7 H 1.094378 2.112013 4.129119 4.493764 3.405201 8 H 2.127264 1.079988 3.640729 4.485203 4.090237 9 H 3.179982 3.026120 1.082296 2.124336 4.091111 10 H 3.715674 4.090914 2.124336 1.082296 3.026314 11 H 3.480639 4.090237 4.485338 3.640857 1.079988 12 H 2.162622 3.405201 4.494217 4.129236 2.112014 13 H 2.799085 2.810094 3.499785 3.046751 1.081135 14 H 4.488016 4.375111 2.125932 1.081339 3.397306 15 H 4.054448 3.397549 1.081339 2.125931 4.374971 16 H 2.134031 1.081135 3.046956 3.500130 2.810094 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.480639 2.479389 0.000000 9 H 3.716088 3.550554 3.293356 0.000000 10 H 3.179948 4.309080 4.884378 2.517049 0.000000 11 H 2.127264 4.289169 5.169236 4.884764 3.293847 12 H 1.094378 2.369713 4.289169 4.309844 3.550652 13 H 2.134031 3.858582 3.847951 4.017913 3.243502 14 H 4.054250 5.339248 5.140001 3.100107 1.805088 15 H 4.488203 4.746581 3.657073 1.805088 3.100107 16 H 2.799085 3.097332 1.804416 3.243453 4.018148 11 12 13 14 15 11 H 0.000000 12 H 2.479389 0.000000 13 H 1.804417 3.097332 0.000000 14 H 3.656850 4.746418 3.043688 0.000000 15 H 5.139894 5.339655 3.860343 2.523717 0.000000 16 H 3.847951 3.858583 2.234529 3.860858 3.043977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000180 2.2803065 1.6761817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776888636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721693012850E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367838 -0.000010509 0.000079290 2 6 0.000198792 0.000013178 -0.000056290 3 6 -0.000541119 -0.000125853 -0.000018312 4 6 -0.000540884 0.000126838 -0.000018401 5 6 0.000198517 -0.000013638 -0.000056491 6 6 0.000368162 0.000009957 0.000079624 7 1 0.000039739 0.000002308 0.000024708 8 1 0.000017627 0.000001022 -0.000002571 9 1 -0.000081244 0.000084148 0.000195085 10 1 -0.000081405 -0.000083902 0.000195107 11 1 0.000017642 -0.000001068 -0.000002538 12 1 0.000039787 -0.000002419 0.000024898 13 1 0.000009043 0.000002168 -0.000023308 14 1 -0.000010871 -0.000084780 -0.000198832 15 1 -0.000010710 0.000084701 -0.000198856 16 1 0.000009084 -0.000002151 -0.000023114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541119 RMS 0.000157502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169566450 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36007 # 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 1.410284 -0.735333 -0.243478 2 6 0 0.796453 -1.506066 0.658081 3 6 0 -2.109501 -0.661914 -0.430283 4 6 0 -2.108209 0.665589 -0.430580 5 6 0 0.799049 1.504657 0.658129 6 6 0 1.411673 0.732895 -0.243371 7 1 0 1.971722 -1.186552 -1.067423 8 1 0 0.819927 -2.585305 0.625071 9 1 0 -1.585384 -1.257259 -1.166943 10 1 0 -1.582935 1.259583 -1.167505 11 1 0 0.824568 2.583854 0.625279 12 1 0 1.974183 1.183171 -1.067101 13 1 0 0.226451 1.116984 1.489256 14 1 0 -2.624646 1.264370 0.307229 15 1 0 -2.627101 -1.259358 0.307794 16 1 0 0.224822 -1.117434 1.489424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525503 3.215850 0.000000 4 C 3.791753 3.786599 1.327504 0.000000 5 C 2.490795 3.010724 3.786599 3.215816 0.000000 6 C 1.468229 2.490795 3.791978 3.525500 1.335525 7 H 1.094393 2.112039 4.163841 4.525686 3.405186 8 H 2.127274 1.079999 3.659884 4.500744 4.090148 9 H 3.177927 3.010940 1.082498 2.124364 4.079778 10 H 3.713876 4.079591 2.124364 1.082498 3.011121 11 H 3.480633 4.090148 4.500887 3.660022 1.079999 12 H 2.162636 3.405186 4.526185 4.164010 2.112040 13 H 2.799091 2.810009 3.507959 3.056168 1.081171 14 H 4.536822 4.416144 2.125998 1.081483 3.450008 15 H 4.108404 3.450259 1.081483 2.125998 4.415996 16 H 2.134074 1.081170 3.056441 3.508364 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 3.480633 2.479451 0.000000 9 H 3.714303 3.559200 3.280326 0.000000 10 H 3.177908 4.316153 4.875473 2.516843 0.000000 11 H 2.127274 4.289191 5.169161 4.875866 3.280829 12 H 1.094393 2.369724 4.289191 4.316964 3.559355 13 H 2.134074 3.858608 3.847853 3.996894 3.217544 14 H 4.108223 5.387326 5.175529 3.100300 1.805554 15 H 4.537020 4.800593 3.706859 1.805555 3.100300 16 H 2.799091 3.097402 1.804412 3.217558 3.997182 11 12 13 14 15 11 H 0.000000 12 H 2.479451 0.000000 13 H 1.804413 3.097403 0.000000 14 H 3.706652 4.800479 3.089929 0.000000 15 H 5.175432 5.387773 3.896872 2.523729 0.000000 16 H 3.847853 3.858609 2.234419 3.897440 3.090284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082344 2.2480100 1.6573105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852652112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720830377441E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337437 -0.000015358 0.000078959 2 6 0.000161038 0.000018378 -0.000077171 3 6 -0.000475141 -0.000171543 0.000003235 4 6 -0.000474824 0.000172409 0.000003133 5 6 0.000160724 -0.000018828 -0.000077449 6 6 0.000337848 0.000014932 0.000079412 7 1 0.000035905 0.000003193 0.000028545 8 1 0.000014042 0.000001334 -0.000004068 9 1 -0.000116875 0.000114911 0.000254383 10 1 -0.000117095 -0.000114564 0.000254418 11 1 0.000014059 -0.000001379 -0.000004023 12 1 0.000035936 -0.000003326 0.000028827 13 1 0.000007204 0.000002946 -0.000029109 14 1 0.000036152 -0.000116149 -0.000255117 15 1 0.000036371 0.000115948 -0.000255153 16 1 0.000007220 -0.000002903 -0.000028821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475141 RMS 0.000155803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248277816 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62118 # 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 1.422689 -0.735347 -0.241091 2 6 0 0.801566 -1.506034 0.655483 3 6 0 -2.126155 -0.661891 -0.429935 4 6 0 -2.124864 0.665596 -0.430233 5 6 0 0.804149 1.504615 0.655523 6 6 0 1.424098 0.732886 -0.240969 7 1 0 1.991074 -1.186570 -1.060276 8 1 0 0.825617 -2.585286 0.622959 9 1 0 -1.571747 -1.257139 -1.144490 10 1 0 -1.569299 1.259444 -1.145055 11 1 0 0.830273 2.583824 0.623180 12 1 0 1.993613 1.183155 -1.059895 13 1 0 0.224438 1.116953 1.481761 14 1 0 -2.671709 1.264426 0.285511 15 1 0 -2.674163 -1.259334 0.286079 16 1 0 0.222883 -1.117400 1.481983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554624 3.234542 0.000000 4 C 3.818842 3.802466 1.327488 0.000000 5 C 2.490770 3.010649 3.802453 3.234492 0.000000 6 C 1.468234 2.490770 3.819084 3.554642 1.335514 7 H 1.094408 2.112064 4.198118 4.557239 3.405177 8 H 2.127287 1.080010 3.677090 4.514730 4.090086 9 H 3.170969 2.989057 1.082718 2.124386 4.063522 10 H 3.707875 4.063349 2.124386 1.082718 2.989221 11 H 3.480635 4.090086 4.514885 3.677243 1.080010 12 H 2.162647 3.405177 4.557799 4.198356 2.112065 13 H 2.799114 2.809959 3.513425 3.062461 1.081210 14 H 4.586992 4.458247 2.126074 1.081632 3.503740 15 H 4.163733 3.504000 1.081631 2.126073 4.458089 16 H 2.134124 1.081209 3.062825 3.513910 2.809958 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 3.708320 3.564515 3.261166 0.000000 10 H 3.170971 4.320466 4.862452 2.516584 0.000000 11 H 2.127287 4.289215 5.169112 4.862855 3.261684 12 H 1.094409 2.369727 4.289214 4.321340 3.564746 13 H 2.134125 3.858650 3.847796 3.969860 3.184016 14 H 4.163574 5.436918 5.212048 3.100502 1.806061 15 H 4.587206 4.856172 3.757672 1.806061 3.100502 16 H 2.799114 3.097478 1.804412 3.184114 3.970218 11 12 13 14 15 11 H 0.000000 12 H 2.479512 0.000000 13 H 1.804413 3.097479 0.000000 14 H 3.757487 4.856126 3.136946 0.000000 15 H 5.211965 5.437420 3.934245 2.523761 0.000000 16 H 3.847795 3.858650 2.234353 3.934883 3.137389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178600 2.2184764 1.6396353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139875420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720015626515E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312297 -0.000019744 0.000079151 2 6 0.000133580 0.000023161 -0.000093610 3 6 -0.000424235 -0.000218908 0.000019913 4 6 -0.000423834 0.000219682 0.000019796 5 6 0.000133217 -0.000023633 -0.000093984 6 6 0.000312802 0.000019448 0.000079752 7 1 0.000032316 0.000003973 0.000031856 8 1 0.000011377 0.000001608 -0.000005203 9 1 -0.000161633 0.000146775 0.000311404 10 1 -0.000161914 -0.000146311 0.000311449 11 1 0.000011396 -0.000001657 -0.000005145 12 1 0.000032325 -0.000004134 0.000032250 13 1 0.000006404 0.000003602 -0.000033835 14 1 0.000089616 -0.000148707 -0.000310157 15 1 0.000089896 0.000148373 -0.000310205 16 1 0.000006389 -0.000003529 -0.000033434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424235 RMS 0.000162559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333108402 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88233 # 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 1.434850 -0.735360 -0.238730 2 6 0 0.805906 -1.506012 0.652390 3 6 0 -2.141811 -0.661869 -0.429068 4 6 0 -2.140521 0.665603 -0.429368 5 6 0 0.808471 1.504585 0.652418 6 6 0 1.436283 0.732878 -0.238588 7 1 0 2.010618 -1.186586 -1.052762 8 1 0 0.830507 -2.585279 0.620333 9 1 0 -1.555400 -1.256999 -1.118046 10 1 0 -1.552954 1.259280 -1.118614 11 1 0 0.835183 2.583808 0.620572 12 1 0 2.013258 1.183136 -1.052303 13 1 0 0.221241 1.116944 1.473395 14 1 0 -2.719491 1.264489 0.260807 15 1 0 -2.721943 -1.259317 0.261378 16 1 0 0.219780 -1.117386 1.473688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582476 3.251333 0.000000 4 C 3.844778 3.816745 1.327473 0.000000 5 C 2.490753 3.010598 3.816714 3.251263 0.000000 6 C 1.468240 2.490753 3.845044 3.582521 1.335504 7 H 1.094423 2.112087 4.231666 4.588157 3.405172 8 H 2.127303 1.080023 3.692617 4.527374 4.090049 9 H 3.160205 2.961793 1.082935 2.124392 4.043362 10 H 3.698616 4.043206 2.124392 1.082935 2.961935 11 H 3.480643 4.090049 4.527545 3.692791 1.080023 12 H 2.162657 3.405172 4.588798 4.231993 2.112088 13 H 2.799152 2.809943 3.516754 3.066290 1.081253 14 H 4.637616 4.500826 2.126146 1.081763 3.557741 15 H 4.219427 3.558014 1.081763 2.126146 4.500655 16 H 2.134178 1.081251 3.066772 3.517342 2.809942 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479566 0.000000 9 H 3.699084 3.567311 3.237104 0.000000 10 H 3.160235 4.322690 4.846180 2.516280 0.000000 11 H 2.127303 4.289238 5.169089 4.846594 3.237645 12 H 1.094424 2.369723 4.289238 4.323644 3.567641 13 H 2.134179 3.858703 3.847776 3.937972 3.144286 14 H 4.219296 5.487000 5.249043 3.100684 1.806554 15 H 4.637850 4.912168 3.808796 1.806554 3.100684 16 H 2.799152 3.097554 1.804415 3.144494 3.938421 11 12 13 14 15 11 H 0.000000 12 H 2.479567 0.000000 13 H 1.804417 3.097557 0.000000 14 H 3.808640 4.912208 3.184343 0.000000 15 H 5.248979 5.487573 3.972144 2.523807 0.000000 16 H 3.847774 3.858704 2.234331 3.972873 3.184898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286765 2.1913923 1.6230607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619387879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719231095021E-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=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291590 -0.000022982 0.000079050 2 6 0.000114859 0.000026674 -0.000104785 3 6 -0.000386150 -0.000260898 0.000031760 4 6 -0.000385683 0.000261605 0.000031623 5 6 0.000114439 -0.000027199 -0.000105278 6 6 0.000292204 0.000022827 0.000079830 7 1 0.000029188 0.000004520 0.000034074 8 1 0.000009510 0.000001789 -0.000005993 9 1 -0.000209680 0.000174947 0.000356486 10 1 -0.000210012 -0.000174361 0.000356536 11 1 0.000009534 -0.000001842 -0.000005915 12 1 0.000029170 -0.000004717 0.000034605 13 1 0.000006233 0.000004040 -0.000036910 14 1 0.000144141 -0.000177682 -0.000354326 15 1 0.000144474 0.000177214 -0.000354381 16 1 0.000006184 -0.000003936 -0.000036375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386150 RMS 0.000172992 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420125027 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 1.434484 -0.735361 -0.238854 2 6 0 0.805855 -1.506010 0.652443 3 6 0 -2.141421 -0.661871 -0.429004 4 6 0 -2.140131 0.665604 -0.429304 5 6 0 0.808422 1.504583 0.652471 6 6 0 1.435917 0.732879 -0.238713 7 1 0 2.009947 -1.186588 -1.053053 8 1 0 0.830429 -2.585278 0.620374 9 1 0 -1.554050 -1.256978 -1.115984 10 1 0 -1.551604 1.259258 -1.116552 11 1 0 0.835105 2.583807 0.620613 12 1 0 2.012583 1.183139 -1.052596 13 1 0 0.221525 1.116942 1.473636 14 1 0 -2.720063 1.264480 0.258859 15 1 0 -2.722516 -1.259308 0.259430 16 1 0 0.220061 -1.117384 1.473929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581712 3.250929 0.000000 4 C 3.844067 3.816401 1.327475 0.000000 5 C 2.490735 3.010594 3.816370 3.250859 0.000000 6 C 1.468241 2.490735 3.844332 3.581755 1.335472 7 H 1.094387 2.112009 4.230677 4.587246 3.405125 8 H 2.127286 1.080024 3.692233 4.527061 4.090046 9 H 3.157970 2.959476 1.082174 2.123992 4.041648 10 H 3.696699 4.041493 2.123992 1.082174 2.959619 11 H 3.480634 4.090045 4.527232 3.692406 1.080024 12 H 2.162641 3.405124 4.587884 4.231001 2.112009 13 H 2.799093 2.809925 3.516778 3.066318 1.081215 14 H 4.637601 4.501402 2.125749 1.080992 3.558480 15 H 4.219414 3.558753 1.080992 2.125749 4.501232 16 H 2.134102 1.081214 3.066797 3.517364 2.809924 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 3.697166 3.565247 3.234974 0.000000 10 H 3.157999 4.320977 4.844734 2.516238 0.000000 11 H 2.127286 4.289206 5.169086 4.845148 3.235514 12 H 1.094387 2.369728 4.289205 4.321928 3.565573 13 H 2.134102 3.858609 3.847759 3.936279 3.142183 14 H 4.219283 5.486515 5.249507 3.099602 1.804738 15 H 4.637835 4.911629 3.809448 1.804738 3.099602 16 H 2.799093 3.097437 1.804388 3.142388 3.936727 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 1.804390 3.097438 0.000000 14 H 3.809292 4.911667 3.185968 0.000000 15 H 5.249442 5.487086 3.973441 2.523789 0.000000 16 H 3.847758 3.858610 2.234327 3.974167 3.186520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288826 2.1921689 1.6234562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732442817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216250034E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306142 -0.000000402 0.000059257 2 6 0.000104168 0.000000434 -0.000083550 3 6 -0.000389089 0.000000036 0.000027732 4 6 -0.000389114 0.000000675 0.000027688 5 6 0.000103687 -0.000000634 -0.000083892 6 6 0.000306868 -0.000000147 0.000059833 7 1 0.000041622 -0.000000017 0.000016280 8 1 0.000009874 0.000000003 -0.000006056 9 1 0.000037605 0.000000745 0.000063637 10 1 0.000037598 -0.000000795 0.000063630 11 1 0.000009925 -0.000000022 -0.000006011 12 1 0.000041865 -0.000000057 0.000016471 13 1 -0.000007440 0.000000026 -0.000018548 14 1 -0.000103251 -0.000000273 -0.000059053 15 1 -0.000103246 0.000000444 -0.000059046 16 1 -0.000007214 -0.000000014 -0.000018372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389114 RMS 0.000109852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625753 Magnitude of analytic gradient = 0.0007610785 Magnitude of difference = 0.0000048452 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692944931 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14353 # 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 1.446750 -0.735374 -0.236409 2 6 0 0.809747 -1.506001 0.648976 3 6 0 -2.156726 -0.661849 -0.427840 4 6 0 -2.155437 0.665610 -0.428142 5 6 0 0.812291 1.504567 0.648989 6 6 0 1.448216 0.732871 -0.236241 7 1 0 2.030068 -1.186600 -1.045069 8 1 0 0.834862 -2.585283 0.617354 9 1 0 -1.537848 -1.256843 -1.088212 10 1 0 -1.535405 1.259101 -1.088785 11 1 0 0.839566 2.583804 0.617618 12 1 0 2.032837 1.183115 -1.044508 13 1 0 0.217401 1.116959 1.464505 14 1 0 -2.767007 1.264558 0.233388 15 1 0 -2.769456 -1.259307 0.233962 16 1 0 0.216061 -1.117395 1.464892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 3.609306 3.266816 0.000000 4 C 3.869789 3.829934 1.327459 0.000000 5 C 2.490743 3.010569 3.829880 3.266722 0.000000 6 C 1.468246 2.490743 3.870085 3.609386 1.335495 7 H 1.094438 2.112105 4.264455 4.618412 3.405171 8 H 2.127318 1.080037 3.706970 4.539081 4.090034 9 H 3.147272 2.931058 1.083107 2.124367 4.020746 10 H 3.687509 4.020614 2.124367 1.083107 2.931175 11 H 3.480657 4.090034 4.539274 3.707172 1.080037 12 H 2.162666 3.405170 4.619157 4.264899 2.112107 13 H 2.799204 2.809961 3.518750 3.068581 1.081295 14 H 4.687876 4.543333 2.126196 1.081840 3.611329 15 H 4.274593 3.611618 1.081840 2.126195 4.543144 16 H 2.134235 1.081293 3.069214 3.519473 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162665 0.000000 8 H 3.480657 2.479613 0.000000 9 H 3.688007 3.568867 3.209900 0.000000 10 H 3.147339 4.323882 4.827874 2.515945 0.000000 11 H 2.127318 4.289261 5.169089 4.828303 3.210473 12 H 1.094439 2.369716 4.289260 4.324938 3.569326 13 H 2.134237 3.858770 3.847794 3.902844 3.100293 14 H 4.274499 5.536655 5.286035 3.100794 1.806934 15 H 4.688137 4.967558 3.859574 1.806934 3.100794 16 H 2.799204 3.097630 1.804420 3.100642 3.903413 11 12 13 14 15 11 H 0.000000 12 H 2.479614 0.000000 13 H 1.804422 3.097633 0.000000 14 H 3.859457 4.967711 3.231737 0.000000 15 H 5.285994 5.537322 4.010261 2.523867 0.000000 16 H 3.847792 3.858771 2.234355 4.011109 3.232436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403746 2.1661534 1.6073341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247440920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718467914552E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273903 -0.000025059 0.000078352 2 6 0.000103776 0.000028863 -0.000110308 3 6 -0.000358632 -0.000285015 0.000038604 4 6 -0.000358151 0.000285671 0.000038448 5 6 0.000103292 -0.000029480 -0.000110944 6 6 0.000274648 0.000025070 0.000079364 7 1 0.000026395 0.000004828 0.000035098 8 1 0.000008341 0.000001886 -0.000006427 9 1 -0.000246988 0.000190849 0.000374768 10 1 -0.000247342 -0.000190163 0.000374805 11 1 0.000008368 -0.000001949 -0.000006326 12 1 0.000026342 -0.000005072 0.000035801 13 1 0.000006612 0.000004271 -0.000038283 14 1 0.000186281 -0.000194445 -0.000372661 15 1 0.000186639 0.000193871 -0.000372711 16 1 0.000006516 -0.000004126 -0.000037579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374805 RMS 0.000179122 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462179430 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 1.446310 -0.735375 -0.236567 2 6 0 0.809702 -1.505999 0.649052 3 6 0 -2.156272 -0.661850 -0.427768 4 6 0 -2.154983 0.665610 -0.428070 5 6 0 0.812247 1.504564 0.649065 6 6 0 1.447775 0.732872 -0.236400 7 1 0 2.029250 -1.186602 -1.045446 8 1 0 0.834788 -2.585282 0.617416 9 1 0 -1.536455 -1.256820 -1.085916 10 1 0 -1.534013 1.259077 -1.086489 11 1 0 0.839491 2.583802 0.617678 12 1 0 2.032014 1.183118 -1.044888 13 1 0 0.217767 1.116956 1.464827 14 1 0 -2.767499 1.264547 0.231213 15 1 0 -2.769949 -1.259296 0.231788 16 1 0 0.216423 -1.117393 1.465212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608401 3.266363 0.000000 4 C 3.868946 3.829548 1.327460 0.000000 5 C 2.490724 3.010564 3.829494 3.266270 0.000000 6 C 1.468248 2.490724 3.869241 3.608480 1.335460 7 H 1.094399 2.112021 4.263271 4.617320 3.405119 8 H 2.127299 1.080038 3.706540 4.538730 4.090031 9 H 3.144866 2.928593 1.082277 2.123930 4.018931 10 H 3.685448 4.018799 2.123930 1.082277 2.928711 11 H 3.480647 4.090030 4.538922 3.706741 1.080038 12 H 2.162648 3.405118 4.618060 4.263710 2.112021 13 H 2.799141 2.809941 3.518825 3.068667 1.081255 14 H 4.687717 4.543884 2.125761 1.080997 3.612034 15 H 4.274422 3.612322 1.080997 2.125760 4.543696 16 H 2.134154 1.081254 3.069295 3.519543 2.809940 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 3.685944 3.566625 3.207638 0.000000 10 H 3.144932 4.322021 4.826344 2.515899 0.000000 11 H 2.127299 4.289225 5.169086 4.826773 3.208208 12 H 1.094399 2.369722 4.289224 4.323072 3.567078 13 H 2.134154 3.858668 3.847777 3.901077 3.098087 14 H 4.274327 5.535954 5.286474 3.099612 1.804953 15 H 4.687977 4.966781 3.860191 1.804954 3.099612 16 H 2.799141 3.097504 1.804392 3.098431 3.901642 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 1.804394 3.097505 0.000000 14 H 3.860073 4.966929 3.233481 0.000000 15 H 5.286433 5.536617 4.011659 2.523844 0.000000 16 H 3.847775 3.858669 2.234350 4.012503 3.234175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405566 2.1670346 1.6077935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373326455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450422600E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290287 -0.000000430 0.000056726 2 6 0.000091692 0.000000206 -0.000086676 3 6 -0.000361888 -0.000000185 0.000033316 4 6 -0.000361933 0.000000848 0.000033248 5 6 0.000091109 -0.000000385 -0.000087103 6 6 0.000291193 -0.000000090 0.000057456 7 1 0.000039894 -0.000000007 0.000016034 8 1 0.000008701 -0.000000017 -0.000006426 9 1 0.000037666 0.000000902 0.000068705 10 1 0.000037655 -0.000000950 0.000068694 11 1 0.000008766 0.000000000 -0.000006369 12 1 0.000040193 -0.000000065 0.000016276 13 1 -0.000008031 0.000000080 -0.000018733 14 1 -0.000098780 -0.000000421 -0.000063324 15 1 -0.000098771 0.000000581 -0.000063313 16 1 -0.000007753 -0.000000068 -0.000018513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361933 RMS 0.000103698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206473 Magnitude of analytic gradient = 0.0007184383 Magnitude of difference = 0.0000063866 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765722516 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40476 # 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 1.458425 -0.735389 -0.234116 2 6 0 0.813366 -1.505999 0.645417 3 6 0 -2.171210 -0.661828 -0.426437 4 6 0 -2.169924 0.665616 -0.426743 5 6 0 0.815883 1.504558 0.645410 6 6 0 1.459933 0.732865 -0.233914 7 1 0 2.049236 -1.186612 -1.037337 8 1 0 0.838948 -2.585298 0.614187 9 1 0 -1.520348 -1.256677 -1.055724 10 1 0 -1.517911 1.258913 -1.056304 11 1 0 0.843688 2.583810 0.614482 12 1 0 2.052172 1.183093 -1.036644 13 1 0 0.213413 1.116996 1.455418 14 1 0 -2.813632 1.264627 0.203598 15 1 0 -2.816077 -1.259301 0.204180 16 1 0 0.212227 -1.117426 1.455927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635471 3.281644 0.000000 4 C 3.894205 3.842585 1.327445 0.000000 5 C 2.490740 3.010558 3.842501 3.281521 0.000000 6 C 1.468254 2.490740 3.894540 3.635598 1.335485 7 H 1.094452 2.112118 4.296599 4.648105 3.405171 8 H 2.127330 1.080053 3.720710 4.550306 4.090039 9 H 3.133667 2.898665 1.083268 2.124330 3.997030 10 H 3.675841 3.996929 2.124330 1.083268 2.898753 11 H 3.480675 4.090038 4.550526 3.720951 1.080053 12 H 2.162675 3.405171 4.648983 4.297192 2.112121 13 H 2.799269 2.810009 3.520231 3.070272 1.081336 14 H 4.737313 4.585487 2.126237 1.081899 3.664171 15 H 4.328736 3.664478 1.081899 2.126236 4.585273 16 H 2.134292 1.081334 3.071097 3.521126 2.810007 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479647 0.000000 9 H 3.676374 3.570318 3.181212 0.000000 10 H 3.133785 4.324984 4.808667 2.515591 0.000000 11 H 2.127330 4.289281 5.169109 4.809115 3.181828 12 H 1.094453 2.369708 4.289280 4.326169 3.570942 13 H 2.134295 3.858845 3.847849 3.866017 3.053911 14 H 4.328690 5.585336 5.322767 3.100880 1.807285 15 H 4.737606 5.021744 3.909678 1.807285 3.100879 16 H 2.799269 3.097701 1.804425 3.054438 3.866739 11 12 13 14 15 11 H 0.000000 12 H 2.479648 0.000000 13 H 1.804429 3.097705 0.000000 14 H 3.909611 5.022041 3.279002 0.000000 15 H 5.322755 5.586124 4.048480 2.523929 0.000000 16 H 3.847846 3.858846 2.234423 4.049485 3.279881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526217 2.1420933 1.5921600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968730703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717728278128E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258427 -0.000025357 0.000076252 2 6 0.000099016 0.000029030 -0.000109334 3 6 -0.000339686 -0.000302873 0.000040410 4 6 -0.000339232 0.000303495 0.000040222 5 6 0.000098459 -0.000029763 -0.000110130 6 6 0.000259329 0.000025542 0.000077536 7 1 0.000024127 0.000004795 0.000034454 8 1 0.000007780 0.000001844 -0.000006480 9 1 -0.000283655 0.000202493 0.000380829 10 1 -0.000284012 -0.000201696 0.000380833 11 1 0.000007815 -0.000001917 -0.000006350 12 1 0.000024042 -0.000005091 0.000035349 13 1 0.000007172 0.000004210 -0.000037474 14 1 0.000226511 -0.000207119 -0.000379752 15 1 0.000226876 0.000206432 -0.000379782 16 1 0.000007031 -0.000004024 -0.000036585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380833 RMS 0.000184072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511717698 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 1.457925 -0.735389 -0.234301 2 6 0 0.813324 -1.505997 0.645515 3 6 0 -2.170703 -0.661829 -0.426361 4 6 0 -2.169417 0.665616 -0.426667 5 6 0 0.815843 1.504556 0.645509 6 6 0 1.459432 0.732866 -0.234100 7 1 0 2.048301 -1.186614 -1.037789 8 1 0 0.838874 -2.585297 0.614267 9 1 0 -1.518934 -1.256655 -1.053210 10 1 0 -1.516498 1.258890 -1.053790 11 1 0 0.843613 2.583809 0.614561 12 1 0 2.051229 1.183097 -1.037099 13 1 0 0.213845 1.116994 1.455816 14 1 0 -2.814046 1.264614 0.201202 15 1 0 -2.816491 -1.259288 0.201784 16 1 0 0.212652 -1.117425 1.456320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634451 3.281151 0.000000 4 C 3.893254 3.842164 1.327446 0.000000 5 C 2.490721 3.010554 3.842081 3.281030 0.000000 6 C 1.468256 2.490720 3.893586 3.634576 1.335449 7 H 1.094413 2.112034 4.295257 4.646866 3.405120 8 H 2.127311 1.080054 3.720240 4.549922 4.090037 9 H 3.131137 2.896077 1.082386 2.123867 3.995136 10 H 3.673677 3.995035 2.123867 1.082386 2.896167 11 H 3.480664 4.090036 4.550141 3.720479 1.080054 12 H 2.162657 3.405118 4.647737 4.295843 2.112034 13 H 2.799206 2.809991 3.520351 3.070410 1.081296 14 H 4.737026 4.586013 2.125773 1.081002 3.664843 15 H 4.328426 3.665149 1.081002 2.125773 4.585801 16 H 2.134211 1.081295 3.071227 3.521240 2.809989 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479580 0.000000 9 H 3.674207 3.567955 3.178841 0.000000 10 H 3.131253 4.323023 4.807074 2.515546 0.000000 11 H 2.127310 4.289245 5.169108 4.807520 3.179454 12 H 1.094413 2.369713 4.289243 4.324201 3.568571 13 H 2.134211 3.858744 3.847834 3.864187 3.051613 14 H 4.328378 5.584446 5.323182 3.099623 1.805178 15 H 4.737318 5.020759 3.910260 1.805179 3.099624 16 H 2.799207 3.097575 1.804398 3.052133 3.864904 11 12 13 14 15 11 H 0.000000 12 H 2.479580 0.000000 13 H 1.804400 3.097576 0.000000 14 H 3.910193 5.021049 3.280850 0.000000 15 H 5.323170 5.585228 4.049969 2.523904 0.000000 16 H 3.847831 3.858745 2.234420 4.050968 3.281721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527756 2.1430541 1.5926697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104327797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708717378E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000275466 -0.000000459 0.000054385 2 6 0.000086761 0.000000013 -0.000084766 3 6 -0.000343159 -0.000000433 0.000033727 4 6 -0.000343243 0.000001066 0.000033606 5 6 0.000086059 -0.000000188 -0.000085287 6 6 0.000276590 -0.000000033 0.000055308 7 1 0.000037751 0.000000001 0.000015426 8 1 0.000008138 -0.000000034 -0.000006400 9 1 0.000034337 0.000001057 0.000071066 10 1 0.000034319 -0.000001098 0.000071046 11 1 0.000008220 0.000000019 -0.000006328 12 1 0.000038121 -0.000000069 0.000015731 13 1 -0.000007503 0.000000130 -0.000018125 14 1 -0.000092355 -0.000000604 -0.000065780 15 1 -0.000092340 0.000000752 -0.000065760 16 1 -0.000007162 -0.000000119 -0.000017850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343243 RMS 0.000098756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871007 Magnitude of analytic gradient = 0.0006842035 Magnitude of difference = 0.0000079444 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822063370 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66596 # 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 1.469984 -0.735404 -0.231827 2 6 0 0.817078 -1.506006 0.641889 3 6 0 -2.185678 -0.661808 -0.425057 4 6 0 -2.184397 0.665622 -0.425370 5 6 0 0.819562 1.504556 0.641857 6 6 0 1.471547 0.732859 -0.231580 7 1 0 2.068038 -1.186625 -1.029689 8 1 0 0.843067 -2.585321 0.610995 9 1 0 -1.504327 -1.256513 -1.021552 10 1 0 -1.501901 1.258730 -1.022147 11 1 0 0.847855 2.583824 0.611332 12 1 0 2.071189 1.183073 -1.028822 13 1 0 0.209776 1.117054 1.446451 14 1 0 -2.858778 1.264693 0.172007 15 1 0 -2.861213 -1.259294 0.172602 16 1 0 0.208788 -1.117480 1.447117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 3.661505 3.296602 0.000000 4 C 3.918524 3.855368 1.327431 0.000000 5 C 2.490742 3.010563 3.855244 3.296445 0.000000 6 C 1.468264 2.490741 3.918906 3.661694 1.335475 7 H 1.094465 2.112126 4.328408 4.677523 3.405174 8 H 2.127337 1.080070 3.734516 4.561603 4.090061 9 H 3.121177 2.866740 1.083384 2.124272 3.973775 10 H 3.665143 3.973718 2.124272 1.083383 2.866798 11 H 3.480695 4.090060 4.561859 3.734810 1.080070 12 H 2.162684 3.405174 4.678572 4.329195 2.112129 13 H 2.799347 2.810085 3.522087 3.072388 1.081374 14 H 4.785567 4.627038 2.126254 1.081912 3.715976 15 H 4.381471 3.716305 1.081912 2.126253 4.626788 16 H 2.134350 1.081370 3.073457 3.523208 2.810082 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 3.665717 3.573058 3.152967 0.000000 10 H 3.121367 4.327156 4.789860 2.515244 0.000000 11 H 2.127337 4.289298 5.169147 4.790330 3.153646 12 H 1.094467 2.369699 4.289297 4.328504 3.573898 13 H 2.134353 3.858930 3.847938 3.829231 3.007306 14 H 4.381489 5.632633 5.359009 3.100903 1.807526 15 H 4.785901 5.074279 3.958817 1.807527 3.100902 16 H 2.799346 3.097767 1.804430 3.008059 3.830155 11 12 13 14 15 11 H 0.000000 12 H 2.479668 0.000000 13 H 1.804435 3.097772 0.000000 14 H 3.958819 5.074764 3.325963 0.000000 15 H 5.359032 5.633575 4.086648 2.523988 0.000000 16 H 3.847934 3.858931 2.234534 4.087862 3.327071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650479 2.1184182 1.5771667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717442881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717018373597E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243574 -0.000024327 0.000072812 2 6 0.000099408 0.000027729 -0.000102324 3 6 -0.000326701 -0.000305299 0.000037293 4 6 -0.000326356 0.000305898 0.000037057 5 6 0.000098767 -0.000028614 -0.000103302 6 6 0.000244669 0.000024713 0.000074431 7 1 0.000022068 0.000004508 0.000032434 8 1 0.000007704 0.000001723 -0.000006161 9 1 -0.000307012 0.000203668 0.000365925 10 1 -0.000307330 -0.000202763 0.000365866 11 1 0.000007748 -0.000001809 -0.000005997 12 1 0.000021944 -0.000004866 0.000033560 13 1 0.000007989 0.000003940 -0.000034940 14 1 0.000252700 -0.000209273 -0.000366419 15 1 0.000253033 0.000208480 -0.000366400 16 1 0.000007795 -0.000003707 -0.000033835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366419 RMS 0.000182860 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 = 0.553011938 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 1.469447 -0.735404 -0.232034 2 6 0 0.817034 -1.506004 0.641999 3 6 0 -2.185134 -0.661809 -0.424972 4 6 0 -2.183853 0.665622 -0.425285 5 6 0 0.819520 1.504555 0.641968 6 6 0 1.471007 0.732860 -0.231789 7 1 0 2.067034 -1.186626 -1.030195 8 1 0 0.842990 -2.585321 0.611083 9 1 0 -1.502899 -1.256493 -1.018860 10 1 0 -1.500473 1.258710 -1.019455 11 1 0 0.847775 2.583824 0.611418 12 1 0 2.070175 1.183076 -1.029333 13 1 0 0.210243 1.117054 1.446899 14 1 0 -2.859139 1.264679 0.169439 15 1 0 -2.861574 -1.259280 0.170034 16 1 0 0.209245 -1.117480 1.447558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660410 3.296074 0.000000 4 C 3.917501 3.854916 1.327432 0.000000 5 C 2.490723 3.010560 3.854794 3.295919 0.000000 6 C 1.468265 2.490723 3.917881 3.660596 1.335440 7 H 1.094428 2.112045 4.326969 4.676193 3.405125 8 H 2.127319 1.080071 3.734011 4.561191 4.090060 9 H 3.118568 2.864053 1.082496 2.123808 3.971822 10 H 3.662915 3.971764 2.123808 1.082496 2.864112 11 H 3.480685 4.090058 4.561445 3.734303 1.080071 12 H 2.162666 3.405123 4.677232 4.327745 2.112045 13 H 2.799287 2.810070 3.522227 3.072549 1.081336 14 H 4.785203 4.627553 2.125785 1.081007 3.716632 15 H 4.381078 3.716958 1.081007 2.125785 4.627306 16 H 2.134273 1.081335 3.073606 3.523338 2.810068 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480684 2.479601 0.000000 9 H 3.663486 3.570635 3.150506 0.000000 10 H 3.118755 4.325147 4.788219 2.515204 0.000000 11 H 2.127319 4.289264 5.169147 4.788686 3.151182 12 H 1.094428 2.369704 4.289261 4.326484 3.571463 13 H 2.134273 3.858835 3.847926 3.827342 3.004916 14 H 4.381093 5.631625 5.359413 3.099637 1.805402 15 H 4.785535 5.073166 3.959382 1.805402 3.099638 16 H 2.799288 3.097648 1.804406 3.005658 3.828259 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 1.804409 3.097649 0.000000 14 H 3.959382 5.073642 3.327883 0.000000 15 H 5.359435 5.632560 4.088204 2.523961 0.000000 16 H 3.847922 3.858835 2.234534 4.089407 3.328979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651785 2.1194267 1.5777079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857747362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998653357E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000260358 -0.000000473 0.000051831 2 6 0.000087894 -0.000000131 -0.000077947 3 6 -0.000330206 -0.000000693 0.000029447 4 6 -0.000330354 0.000001308 0.000029228 5 6 0.000087051 -0.000000055 -0.000078572 6 6 0.000261747 0.000000012 0.000052993 7 1 0.000035103 0.000000006 0.000014400 8 1 0.000008062 -0.000000047 -0.000005986 9 1 0.000028215 0.000001186 0.000070089 10 1 0.000028186 -0.000001213 0.000070050 11 1 0.000008165 0.000000030 -0.000005892 12 1 0.000035558 -0.000000069 0.000014781 13 1 -0.000006012 0.000000166 -0.000016726 14 1 -0.000084099 -0.000000799 -0.000065674 15 1 -0.000084074 0.000000931 -0.000065639 16 1 -0.000005596 -0.000000159 -0.000016384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330354 RMS 0.000094335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568997 Magnitude of analytic gradient = 0.0006535715 Magnitude of difference = 0.0000090736 Angle between gradients (degrees)= 0.7381 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856007395 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92711 # 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 1.481513 -0.735420 -0.229538 2 6 0 0.821176 -1.506017 0.638560 3 6 0 -2.200503 -0.661787 -0.423872 4 6 0 -2.199232 0.665629 -0.424198 5 6 0 0.823616 1.504559 0.638497 6 6 0 1.483148 0.732854 -0.229231 7 1 0 2.086370 -1.186638 -1.022273 8 1 0 0.847500 -2.585351 0.607933 9 1 0 -1.490874 -1.256360 -0.986708 10 1 0 -1.488467 1.258564 -0.987330 11 1 0 0.852352 2.583844 0.608329 12 1 0 2.089802 1.183054 -1.021175 13 1 0 0.206956 1.117128 1.437913 14 1 0 -2.902102 1.264751 0.139278 15 1 0 -2.904520 -1.259283 0.139899 16 1 0 0.206224 -1.117552 1.438785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687877 3.312406 0.000000 4 C 3.943186 3.868897 1.327417 0.000000 5 C 2.490746 3.010578 3.868719 3.312210 0.000000 6 C 1.468275 2.490746 3.943628 3.688150 1.335464 7 H 1.094477 2.112129 4.360142 4.706906 3.405179 8 H 2.127340 1.080088 3.749006 4.573482 4.090094 9 H 3.111233 2.837146 1.083456 2.124201 3.952320 10 H 3.656639 3.952326 2.124201 1.083455 2.837174 11 H 3.480714 4.090092 4.573782 3.749376 1.080088 12 H 2.162694 3.405178 4.708177 4.361184 2.112132 13 H 2.799432 2.810182 3.525144 3.075882 1.081406 14 H 4.832473 4.667895 2.126248 1.081887 3.766657 15 H 4.432629 3.767008 1.081887 2.126247 4.667593 16 H 2.134405 1.081402 3.077263 3.526564 2.810178 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480715 2.479671 0.000000 9 H 3.657260 3.578100 3.126834 0.000000 10 H 3.111525 4.331246 4.772556 2.514926 0.000000 11 H 2.127339 4.289311 5.169197 4.773051 3.127607 12 H 1.094479 2.369694 4.289310 4.332802 3.579226 13 H 2.134409 3.859022 3.848053 3.794055 2.962477 14 H 4.432735 5.678324 5.394668 3.100873 1.807663 15 H 4.832856 5.124930 4.006890 1.807664 3.100872 16 H 2.799431 3.097826 1.804434 2.963515 3.795252 11 12 13 14 15 11 H 0.000000 12 H 2.479673 0.000000 13 H 1.804440 3.097833 0.000000 14 H 4.006986 5.125664 3.372609 0.000000 15 H 5.394732 5.679468 4.124736 2.524036 0.000000 16 H 3.848047 3.859022 2.234680 4.126230 3.374006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772679 2.0944585 1.5620429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431820343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716348132745E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228359 -0.000021990 0.000067701 2 6 0.000102935 0.000025015 -0.000090034 3 6 -0.000316646 -0.000294591 0.000030080 4 6 -0.000316513 0.000295177 0.000029768 5 6 0.000102196 -0.000026088 -0.000091220 6 6 0.000229694 0.000022606 0.000069732 7 1 0.000020215 0.000003980 0.000029092 8 1 0.000007949 0.000001532 -0.000005515 9 1 -0.000316052 0.000196057 0.000335252 10 1 -0.000316276 -0.000195028 0.000335089 11 1 0.000008005 -0.000001632 -0.000005307 12 1 0.000020052 -0.000004412 0.000030493 13 1 0.000008790 0.000003484 -0.000030930 14 1 0.000264250 -0.000202367 -0.000337368 15 1 0.000264500 0.000201457 -0.000337263 16 1 0.000008542 -0.000003199 -0.000029570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337368 RMS 0.000175893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579990690 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480973 -0.735420 -0.229754 2 6 0 0.821124 -1.506017 0.638668 3 6 0 -2.199948 -0.661788 -0.423775 4 6 0 -2.198676 0.665629 -0.424101 5 6 0 0.823567 1.504559 0.638607 6 6 0 1.482605 0.732855 -0.229449 7 1 0 2.085369 -1.186639 -1.022796 8 1 0 0.847416 -2.585352 0.608015 9 1 0 -1.489469 -1.256345 -0.983904 10 1 0 -1.487063 1.258549 -0.984527 11 1 0 0.852264 2.583845 0.608408 12 1 0 2.088786 1.183057 -1.021706 13 1 0 0.207416 1.117130 1.438371 14 1 0 -2.902422 1.264737 0.136613 15 1 0 -2.904840 -1.259270 0.137234 16 1 0 0.206670 -1.117554 1.439234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686766 3.311855 0.000000 4 C 3.942147 3.868426 1.327418 0.000000 5 C 2.490730 3.010577 3.868250 3.311662 0.000000 6 C 1.468276 2.490730 3.942586 3.687036 1.335432 7 H 1.094444 2.112056 4.358696 4.705568 3.405135 8 H 2.127322 1.080090 3.748482 4.573053 4.090095 9 H 3.108638 2.834417 1.082600 2.123755 3.950350 10 H 3.654426 3.950356 2.123756 1.082600 2.834448 11 H 3.480705 4.090093 4.573350 3.748848 1.080090 12 H 2.162678 3.405133 4.706826 4.359724 2.112056 13 H 2.799380 2.810171 3.525271 3.076026 1.081373 14 H 4.832080 4.668397 2.125794 1.081013 3.767294 15 H 4.432207 3.767642 1.081013 2.125794 4.668099 16 H 2.134337 1.081371 3.077392 3.526677 2.810168 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479611 0.000000 9 H 3.655043 3.575729 3.124339 0.000000 10 H 3.108926 4.329281 4.770906 2.514895 0.000000 11 H 2.127322 4.289280 5.169199 4.771397 3.125108 12 H 1.094444 2.369698 4.289277 4.330822 3.576839 13 H 2.134338 3.858937 3.848046 3.792125 2.960015 14 H 4.432308 5.677281 5.395061 3.099652 1.805612 15 H 4.832462 5.123780 4.007437 1.805612 3.099653 16 H 2.799380 3.097720 1.804414 2.961039 3.793311 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 1.804417 3.097721 0.000000 14 H 4.007530 5.124503 3.374530 0.000000 15 H 5.395124 5.678415 4.126302 2.524008 0.000000 16 H 3.848041 3.858937 2.234684 4.127782 3.375912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773881 2.0954672 1.5625871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571044897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329927581E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243933 -0.000000459 0.000048679 2 6 0.000092988 -0.000000216 -0.000067049 3 6 -0.000319982 -0.000000873 0.000021626 4 6 -0.000320233 0.000001482 0.000021247 5 6 0.000091973 0.000000003 -0.000067789 6 6 0.000245649 0.000000032 0.000050141 7 1 0.000031957 0.000000005 0.000012961 8 1 0.000008308 -0.000000053 -0.000005240 9 1 0.000020483 0.000001232 0.000065814 10 1 0.000020436 -0.000001243 0.000065749 11 1 0.000008438 0.000000033 -0.000005119 12 1 0.000032518 -0.000000061 0.000013438 13 1 -0.000003847 0.000000181 -0.000014657 14 1 -0.000074663 -0.000000936 -0.000062814 15 1 -0.000074621 0.000001050 -0.000062754 16 1 -0.000003337 -0.000000180 -0.000014234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320233 RMS 0.000089951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264674 Magnitude of analytic gradient = 0.0006231973 Magnitude of difference = 0.0000093228 Angle between gradients (degrees)= 0.8006 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 = 0.872915050 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18818 # 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 1.493069 -0.735436 -0.227254 2 6 0 0.825893 -1.506032 0.635582 3 6 0 -2.215970 -0.661765 -0.423026 4 6 0 -2.214715 0.665638 -0.423377 5 6 0 0.828277 1.504563 0.635479 6 6 0 1.494800 0.732850 -0.226865 7 1 0 2.104121 -1.186652 -1.015240 8 1 0 0.852470 -2.585383 0.605143 9 1 0 -1.480766 -1.256227 -0.952203 10 1 0 -1.478393 1.258427 -0.952874 11 1 0 0.857408 2.583864 0.605620 12 1 0 2.107929 1.183039 -1.013829 13 1 0 0.205320 1.117210 1.430071 14 1 0 -2.943385 1.264799 0.106151 15 1 0 -2.945772 -1.259266 0.106818 16 1 0 0.204928 -1.117636 1.431217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.714933 3.329620 0.000000 4 C 3.968517 3.883663 1.327404 0.000000 5 C 2.490752 3.010596 3.883408 3.329380 0.000000 6 C 1.468287 2.490752 3.969036 3.715324 1.335451 7 H 1.094488 2.112127 4.391971 4.736414 3.405185 8 H 2.127335 1.080107 3.764673 4.586350 4.090130 9 H 3.104910 2.811430 1.083484 2.124124 3.933748 10 H 3.651246 3.933848 2.124123 1.083484 2.811436 11 H 3.480732 4.090127 4.586706 3.765151 1.080107 12 H 2.162707 3.405184 4.737980 4.393357 2.112132 13 H 2.799521 2.810288 3.530067 3.081518 1.081432 14 H 4.877932 4.707999 2.126220 1.081829 3.816164 15 H 4.482110 3.816535 1.081828 2.126218 4.707619 16 H 2.134458 1.081427 3.083308 3.531891 2.810283 6 7 8 9 10 6 C 0.000000 7 H 2.162705 0.000000 8 H 3.480732 2.479661 0.000000 9 H 3.651922 3.586116 3.104186 0.000000 10 H 3.105350 4.337823 4.757648 2.514655 0.000000 11 H 2.127335 4.289321 5.169249 4.758168 3.105101 12 H 1.094490 2.369695 4.289319 4.339648 3.587632 13 H 2.134463 3.859115 3.848182 3.761824 2.921174 14 H 4.482338 5.722276 5.429679 3.100797 1.807699 15 H 4.878376 5.173558 4.053832 1.807699 3.100795 16 H 2.799519 3.097878 1.804436 2.922578 3.763395 11 12 13 14 15 11 H 0.000000 12 H 2.479663 0.000000 13 H 1.804443 3.097887 0.000000 14 H 4.054062 5.174631 3.418902 0.000000 15 H 5.429790 5.723687 4.162693 2.524066 0.000000 16 H 3.848174 3.859115 2.234846 4.164574 3.420673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889181 2.0697387 1.5465723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062544495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715726031443E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211950 -0.000018689 0.000060964 2 6 0.000107158 0.000021296 -0.000074304 3 6 -0.000306087 -0.000272625 0.000020422 4 6 -0.000306291 0.000273208 0.000019993 5 6 0.000106279 -0.000022602 -0.000075740 6 6 0.000213608 0.000019576 0.000063518 7 1 0.000018488 0.000003289 0.000024795 8 1 0.000008301 0.000001302 -0.000004651 9 1 -0.000309729 0.000181079 0.000293976 10 1 -0.000309794 -0.000179892 0.000293666 11 1 0.000008375 -0.000001419 -0.000004386 12 1 0.000018289 -0.000003808 0.000026533 13 1 0.000009376 0.000002922 -0.000026063 14 1 0.000260449 -0.000187580 -0.000297282 15 1 0.000260554 0.000186521 -0.000297048 16 1 0.000009075 -0.000002577 -0.000024395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309794 RMS 0.000163746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587872025 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 1.492556 -0.735436 -0.227467 2 6 0 0.825831 -1.506033 0.635675 3 6 0 -2.215430 -0.661766 -0.422918 4 6 0 -2.214174 0.665638 -0.423268 5 6 0 0.828219 1.504564 0.635574 6 6 0 1.494283 0.732851 -0.227081 7 1 0 2.103183 -1.186653 -1.015745 8 1 0 0.852377 -2.585385 0.605208 9 1 0 -1.479415 -1.256216 -0.949354 10 1 0 -1.477042 1.258417 -0.950025 11 1 0 0.857310 2.583866 0.605683 12 1 0 2.106971 1.183042 -1.014346 13 1 0 0.205739 1.117214 1.430504 14 1 0 -2.943682 1.264785 0.103462 15 1 0 -2.946070 -1.259254 0.104128 16 1 0 0.205329 -1.117641 1.431639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713865 3.329065 0.000000 4 C 3.967517 3.883187 1.327404 0.000000 5 C 2.490739 3.010598 3.882936 3.328828 0.000000 6 C 1.468288 2.490738 3.968032 3.714251 1.335424 7 H 1.094460 2.112065 4.390600 4.735143 3.405148 8 H 2.127320 1.080108 3.764146 4.585918 4.090133 9 H 3.102410 2.808716 1.082693 2.123713 3.931803 10 H 3.649116 3.931902 2.123714 1.082693 2.808725 11 H 3.480724 4.090130 4.586271 3.764619 1.080108 12 H 2.162693 3.405145 4.736693 4.391967 2.112065 13 H 2.799478 2.810283 3.530156 3.081618 1.081404 14 H 4.877561 4.708494 2.125800 1.081019 3.816788 15 H 4.481712 3.817156 1.081019 2.125800 4.708118 16 H 2.134401 1.081401 3.083387 3.531962 2.810279 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480724 2.479608 0.000000 9 H 3.649787 3.583888 3.101710 0.000000 10 H 3.102843 4.335976 4.756023 2.514634 0.000000 11 H 2.127320 4.289294 5.169254 4.756538 3.102618 12 H 1.094461 2.369698 4.289289 4.337784 3.585382 13 H 2.134401 3.859045 3.848180 3.759871 2.918665 14 H 4.481935 5.721277 5.430066 3.099668 1.805799 15 H 4.878003 5.172460 4.054369 1.805799 3.099669 16 H 2.799478 3.097789 1.804420 2.920050 3.761429 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 1.804424 3.097791 0.000000 14 H 4.054595 5.173516 3.420770 0.000000 15 H 5.430177 5.722675 4.164224 2.524039 0.000000 16 H 3.848174 3.859044 2.234855 4.166087 3.422522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890409 2.0707026 1.5470925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195361983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710527430E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225556 -0.000000420 0.000044672 2 6 0.000099330 -0.000000230 -0.000053720 3 6 -0.000309202 -0.000000956 0.000012122 4 6 -0.000309605 0.000001571 0.000011507 5 6 0.000098089 -0.000000021 -0.000054597 6 6 0.000227698 0.000000029 0.000046524 7 1 0.000028423 -0.000000001 0.000011204 8 1 0.000008662 -0.000000051 -0.000004285 9 1 0.000012603 0.000001203 0.000059186 10 1 0.000012530 -0.000001195 0.000059080 11 1 0.000008825 0.000000029 -0.000004127 12 1 0.000029122 -0.000000047 0.000011803 13 1 -0.000001418 0.000000172 -0.000012187 14 1 -0.000064948 -0.000000996 -0.000057809 15 1 -0.000064881 0.000001093 -0.000057711 16 1 -0.000000785 -0.000000181 -0.000011663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309605 RMS 0.000085244 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 = 0.0005933732 Magnitude of analytic gradient = 0.0005905858 Magnitude of difference = 0.0000087758 Angle between gradients (degrees)= 0.8054 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868950697 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44918 # 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 1.504632 -0.735452 -0.225005 2 6 0 0.831362 -1.506046 0.633065 3 6 0 -2.232195 -0.661742 -0.422607 4 6 0 -2.230966 0.665648 -0.422999 5 6 0 0.833670 1.504562 0.632910 6 6 0 1.506495 0.732846 -0.224503 7 1 0 2.121131 -1.186669 -1.008750 8 1 0 0.858099 -2.585415 0.602730 9 1 0 -1.474247 -1.256116 -0.918766 10 1 0 -1.471929 1.258323 -0.919521 11 1 0 0.863156 2.583880 0.603324 12 1 0 2.125453 1.183030 -1.006908 13 1 0 0.205089 1.117291 1.423128 14 1 0 -2.982598 1.264836 0.073208 15 1 0 -2.984933 -1.259242 0.073953 16 1 0 0.205162 -1.117727 1.424649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742773 3.348532 0.000000 4 C 3.994618 3.899920 1.327391 0.000000 5 C 2.490756 3.010609 3.899553 3.348241 0.000000 6 C 1.468299 2.490756 3.995237 3.743332 1.335438 7 H 1.094498 2.112123 4.423862 4.766019 3.405191 8 H 2.127325 1.080126 3.781765 4.600419 4.090161 9 H 3.102598 2.790426 1.083484 2.124050 3.918612 10 H 3.649302 3.918853 2.124048 1.083483 2.790423 11 H 3.480744 4.090157 4.600847 3.782399 1.080126 12 H 2.162722 3.405189 4.767985 4.425723 2.112128 13 H 2.799608 2.810393 3.537237 3.089746 1.081452 14 H 4.921921 4.747369 2.126180 1.081756 3.864536 15 H 4.529892 3.864923 1.081755 2.126177 4.746870 16 H 2.134506 1.081445 3.092085 3.539626 2.810387 6 7 8 9 10 6 C 0.000000 7 H 2.162720 0.000000 8 H 3.480745 2.479639 0.000000 9 H 3.650040 3.597175 3.085746 0.000000 10 H 3.103254 4.346957 4.745588 2.514441 0.000000 11 H 2.127324 4.289326 5.169297 4.746133 3.086873 12 H 1.094501 2.369704 4.289324 4.349143 3.599231 13 H 2.134512 3.859206 3.848311 3.733322 2.884490 14 H 4.530298 5.764422 5.464044 3.100699 1.807670 15 H 4.922440 5.220097 4.099664 1.807671 3.100695 16 H 2.799605 3.097922 1.804435 2.886375 3.735423 11 12 13 14 15 11 H 0.000000 12 H 2.479641 0.000000 13 H 1.804443 3.097933 0.000000 14 H 4.100089 5.221640 3.464881 0.000000 15 H 5.464212 5.766195 4.200526 2.524079 0.000000 16 H 3.848302 3.859206 2.235018 4.202954 3.467148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997138 2.0441004 1.5306957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584673550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715157089492E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194062 -0.000014813 0.000052868 2 6 0.000109776 0.000016982 -0.000057379 3 6 -0.000292254 -0.000245304 0.000010437 4 6 -0.000292944 0.000245898 0.000009828 5 6 0.000108686 -0.000018579 -0.000059138 6 6 0.000196168 0.000016020 0.000056115 7 1 0.000016864 0.000002514 0.000019986 8 1 0.000008555 0.000001050 -0.000003712 9 1 -0.000293002 0.000162795 0.000250309 10 1 -0.000292833 -0.000161383 0.000249803 11 1 0.000008653 -0.000001187 -0.000003373 12 1 0.000016643 -0.000003139 0.000022146 13 1 0.000009563 0.000002335 -0.000020973 14 1 0.000246478 -0.000168950 -0.000254206 15 1 0.000246362 0.000167678 -0.000253792 16 1 0.000009221 -0.000001918 -0.000018918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293002 RMS 0.000148947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573502876 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 1.504169 -0.735452 -0.225204 2 6 0 0.831292 -1.506048 0.633139 3 6 0 -2.231693 -0.661743 -0.422491 4 6 0 -2.230465 0.665648 -0.422883 5 6 0 0.833604 1.504564 0.632986 6 6 0 1.506027 0.732847 -0.224706 7 1 0 2.120298 -1.186669 -1.009212 8 1 0 0.858002 -2.585418 0.602776 9 1 0 -1.472995 -1.256108 -0.915950 10 1 0 -1.470676 1.258318 -0.916705 11 1 0 0.863053 2.583883 0.603366 12 1 0 2.124596 1.183032 -1.007384 13 1 0 0.205448 1.117297 1.423512 14 1 0 -2.982873 1.264822 0.070566 15 1 0 -2.985209 -1.259232 0.071312 16 1 0 0.205499 -1.117734 1.425020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741795 3.347997 0.000000 4 C 3.993701 3.899462 1.327392 0.000000 5 C 2.490747 3.010613 3.899099 3.347709 0.000000 6 C 1.468300 2.490746 3.994315 3.742346 1.335415 7 H 1.094477 2.112073 4.422626 4.764871 3.405162 8 H 2.127312 1.080127 3.781258 4.600003 4.090166 9 H 3.100277 2.787810 1.082772 2.123682 3.916748 10 H 3.647327 3.916988 2.123683 1.082773 2.787811 11 H 3.480739 4.090163 4.600427 3.781886 1.080127 12 H 2.162710 3.405158 4.766818 4.424464 2.112073 13 H 2.799575 2.810393 3.537283 3.089795 1.081429 14 H 4.921598 4.747849 2.125801 1.081027 3.865138 15 H 4.529546 3.865521 1.081027 2.125801 4.747355 16 H 2.134461 1.081425 3.092108 3.539649 2.810388 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.480739 2.479596 0.000000 9 H 3.648058 3.595173 3.083364 0.000000 10 H 3.100926 4.345298 4.744035 2.514427 0.000000 11 H 2.127312 4.289305 5.169304 4.744573 3.084483 12 H 1.094477 2.369705 4.289299 4.347461 3.597203 13 H 2.134462 3.859152 3.848315 3.731394 2.881995 14 H 4.529945 5.763513 5.464423 3.099683 1.805959 15 H 4.922114 5.219100 4.100182 1.805959 3.099684 16 H 2.799574 3.097853 1.804423 2.883857 3.733479 11 12 13 14 15 11 H 0.000000 12 H 2.479595 0.000000 13 H 1.804428 3.097855 0.000000 14 H 4.100603 5.220623 3.466644 0.000000 15 H 5.464589 5.765270 4.201979 2.524055 0.000000 16 H 3.848307 3.859151 2.235031 4.204383 3.468886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998441 2.0449800 1.5311693 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706860329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144535426E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205167 -0.000000364 0.000039776 2 6 0.000104317 -0.000000200 -0.000039957 3 6 -0.000295208 -0.000000919 0.000002960 4 6 -0.000295824 0.000001554 0.000002011 5 6 0.000102753 -0.000000108 -0.000041020 6 6 0.000207888 0.000000013 0.000042156 7 1 0.000024689 -0.000000007 0.000009279 8 1 0.000008914 -0.000000044 -0.000003277 9 1 0.000005869 0.000001104 0.000051624 10 1 0.000005762 -0.000001075 0.000051462 11 1 0.000009122 0.000000018 -0.000003068 12 1 0.000025575 -0.000000031 0.000010043 13 1 0.000000852 0.000000145 -0.000009651 14 1 -0.000055816 -0.000000967 -0.000051750 15 1 -0.000055715 0.000001045 -0.000051599 16 1 0.000001654 -0.000000166 -0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295824 RMS 0.000079951 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 = 0.0005560102 Magnitude of analytic gradient = 0.0005539151 Magnitude of difference = 0.0000076822 Angle between gradients (degrees)= 0.7631 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854605118 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71017 # 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 1.516128 -0.735468 -0.222835 2 6 0 0.837607 -1.506058 0.631070 3 6 0 -2.249132 -0.661718 -0.422633 4 6 0 -2.247949 0.665662 -0.423094 5 6 0 0.839807 1.504554 0.630843 6 6 0 1.518179 0.732842 -0.222170 7 1 0 2.137232 -1.186687 -1.002949 8 1 0 0.864403 -2.585444 0.600748 9 1 0 -1.471088 -1.256022 -0.886706 10 1 0 -1.468860 1.258254 -0.887599 11 1 0 0.869629 2.583887 0.601514 12 1 0 2.142283 1.183028 -1.000490 13 1 0 0.206301 1.117362 1.417175 14 1 0 -3.019873 1.264862 0.040736 15 1 0 -3.022123 -1.259214 0.041613 16 1 0 0.207034 -1.117820 1.419230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 3.771279 3.369148 0.000000 4 C 4.021386 3.917689 1.327381 0.000000 5 C 2.490758 3.010612 3.917153 3.368792 0.000000 6 C 1.468311 2.490757 4.022141 3.772082 1.335425 7 H 1.094507 2.112118 4.455620 4.795544 3.405197 8 H 2.127310 1.080144 3.800281 4.615699 4.090182 9 H 3.104056 2.774208 1.083473 2.123987 3.906913 10 H 3.650616 3.907373 2.123984 1.083471 2.774216 11 H 3.480752 4.090177 4.616222 3.801145 1.080144 12 H 2.162739 3.405194 4.798076 4.458160 2.112124 13 H 2.799690 2.810488 3.546713 3.100640 1.081465 14 H 4.964484 4.786088 2.126138 1.081686 3.911880 15 H 4.576021 3.912276 1.081684 2.126134 4.785405 16 H 2.134549 1.081456 3.103746 3.549917 2.810480 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.480752 2.479609 0.000000 9 H 3.651425 3.610857 3.071547 0.000000 10 H 3.105037 4.358319 4.736381 2.514277 0.000000 11 H 2.127308 4.289330 5.169334 4.736946 3.072994 12 H 1.094511 2.369721 4.289326 4.361004 3.613690 13 H 2.134557 3.859293 3.848431 3.708700 2.852718 14 H 4.576689 5.804748 5.497824 3.100604 1.807620 15 H 4.965099 5.264533 4.144466 1.807621 3.100597 16 H 2.799686 3.097960 1.804430 2.855264 3.711577 11 12 13 14 15 11 H 0.000000 12 H 2.479611 0.000000 13 H 1.804440 3.097974 0.000000 14 H 4.145181 5.266754 3.510632 0.000000 15 H 5.498058 5.807031 4.238278 2.524077 0.000000 16 H 3.848419 3.859292 2.235183 4.241503 3.513584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094956 2.0176632 1.5144865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998214210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714642538014E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174756 -0.000010876 0.000043992 2 6 0.000109471 0.000012614 -0.000041343 3 6 -0.000273821 -0.000218626 0.000001926 4 6 -0.000275192 0.000219252 0.000001050 5 6 0.000108039 -0.000014590 -0.000043558 6 6 0.000177521 0.000012480 0.000048202 7 1 0.000015253 0.000001752 0.000015176 8 1 0.000008573 0.000000800 -0.000002832 9 1 -0.000272686 0.000145229 0.000210806 10 1 -0.000272183 -0.000143465 0.000210040 11 1 0.000008708 -0.000000960 -0.000002392 12 1 0.000015034 -0.000002509 0.000017899 13 1 0.000009361 0.000001804 -0.000016277 14 1 0.000229299 -0.000150693 -0.000214819 15 1 0.000228866 0.000149089 -0.000214161 16 1 0.000009001 -0.000001301 -0.000013709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275192 RMS 0.000134101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543228481 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 1.515722 -0.735468 -0.223017 2 6 0 0.837533 -1.506061 0.631126 3 6 0 -2.248680 -0.661718 -0.422516 4 6 0 -2.247496 0.665662 -0.422977 5 6 0 0.839738 1.504557 0.630902 6 6 0 1.517765 0.732842 -0.222356 7 1 0 2.136512 -1.186686 -1.003359 8 1 0 0.864306 -2.585448 0.600776 9 1 0 -1.469963 -1.256016 -0.883978 10 1 0 -1.467735 1.258252 -0.884872 11 1 0 0.869525 2.583892 0.601537 12 1 0 2.141532 1.183029 -1.000919 13 1 0 0.206602 1.117370 1.417510 14 1 0 -3.020115 1.264849 0.038189 15 1 0 -3.022365 -1.259206 0.039066 16 1 0 0.207307 -1.117828 1.419547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 3.770406 3.368647 0.000000 4 C 4.020567 3.917259 1.327381 0.000000 5 C 2.490751 3.010619 3.916729 3.368296 0.000000 6 C 1.468312 2.490750 4.021315 3.771201 1.335407 7 H 1.094492 2.112081 4.454534 4.794535 3.405176 8 H 2.127300 1.080145 3.799808 4.615311 4.090190 9 H 3.101960 2.771750 1.082837 2.123659 3.905169 10 H 3.648834 3.905629 2.123661 1.082838 2.771763 11 H 3.480748 4.090185 4.615828 3.800665 1.080145 12 H 2.162729 3.405170 4.797041 4.457045 2.112081 13 H 2.799666 2.810492 3.546725 3.100650 1.081447 14 H 4.964203 4.786540 2.125800 1.081036 3.912446 15 H 4.575722 3.912836 1.081036 2.125800 4.785864 16 H 2.134517 1.081442 3.103724 3.549900 2.810486 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480748 2.479575 0.000000 9 H 3.649633 3.609116 3.069315 0.000000 10 H 3.102933 4.356875 4.734933 2.514270 0.000000 11 H 2.127299 4.289313 5.169342 4.735489 3.070752 12 H 1.094492 2.369722 4.289307 4.359531 3.611915 13 H 2.134519 3.859253 3.848440 3.706842 2.850301 14 H 4.576382 5.803934 5.498183 3.099698 1.806093 15 H 4.964815 5.263642 4.144954 1.806094 3.099699 16 H 2.799665 3.097910 1.804422 2.852815 3.709699 11 12 13 14 15 11 H 0.000000 12 H 2.479574 0.000000 13 H 1.804429 3.097913 0.000000 14 H 4.145664 5.265837 3.512261 0.000000 15 H 5.498416 5.806196 4.239629 2.524056 0.000000 16 H 3.848429 3.859252 2.235199 4.242823 3.515181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096292 2.0184446 1.5149062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108327602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632484276E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183207 -0.000000310 0.000034162 2 6 0.000106315 -0.000000165 -0.000027368 3 6 -0.000276768 -0.000000804 -0.000004391 4 6 -0.000277681 0.000001483 -0.000005802 5 6 0.000104265 -0.000000222 -0.000028708 6 6 0.000186751 -0.000000003 0.000037295 7 1 0.000020937 -0.000000011 0.000007333 8 1 0.000008925 -0.000000037 -0.000002356 9 1 0.000000911 0.000000982 0.000044431 10 1 0.000000756 -0.000000925 0.000044192 11 1 0.000009194 0.000000005 -0.000002077 12 1 0.000022093 -0.000000015 0.000008333 13 1 0.000002661 0.000000111 -0.000007334 14 1 -0.000047711 -0.000000887 -0.000045733 15 1 -0.000047563 0.000000947 -0.000045505 16 1 0.000003708 -0.000000147 -0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277681 RMS 0.000073949 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 = 0.0005137959 Magnitude of analytic gradient = 0.0005123306 Magnitude of difference = 0.0000065013 Angle between gradients (degrees)= 0.7073 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847903192 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97121 # 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 1.527452 -0.735484 -0.220801 2 6 0 0.844577 -1.506069 0.629610 3 6 0 -2.266635 -0.661690 -0.423068 4 6 0 -2.265526 0.665682 -0.423643 5 6 0 0.846616 1.504536 0.629281 6 6 0 1.529779 0.732838 -0.219892 7 1 0 2.152247 -1.186705 -0.997973 8 1 0 0.871311 -2.585471 0.599194 9 1 0 -1.470747 -1.255935 -0.855889 10 1 0 -1.468667 1.258217 -0.857009 11 1 0 0.876785 2.583885 0.600219 12 1 0 2.158376 1.183033 -0.994597 13 1 0 0.208842 1.117420 1.412203 14 1 0 -3.055456 1.264880 0.008678 15 1 0 -3.057565 -1.259186 0.009772 16 1 0 0.210553 -1.117915 1.415045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 3.800192 3.391275 0.000000 4 C 4.048592 3.936824 1.327372 0.000000 5 C 2.490756 3.010605 3.936026 3.390833 0.000000 6 C 1.468323 2.490755 4.049537 3.801364 1.335412 7 H 1.094516 2.112114 4.486945 4.824719 3.405203 8 H 2.127291 1.080162 3.820034 4.632056 4.090192 9 H 3.108602 2.762246 1.083466 2.123940 3.898217 10 H 3.654632 3.899027 2.123935 1.083462 2.762293 11 H 3.480754 4.090186 4.632705 3.821245 1.080161 12 H 2.162760 3.405200 4.828081 4.490496 2.112122 13 H 2.799765 2.810570 3.558291 3.113983 1.081472 14 H 5.005713 4.824311 2.126103 1.081633 3.958377 15 H 4.620586 3.958770 1.081629 2.126097 4.823336 16 H 2.134589 1.081461 3.118214 3.562718 2.810560 6 7 8 9 10 6 C 0.000000 7 H 2.162757 0.000000 8 H 3.480755 2.479574 0.000000 9 H 3.655526 3.626440 3.061073 0.000000 10 H 3.110084 4.371331 4.729690 2.514154 0.000000 11 H 2.127289 4.289332 5.169359 4.730261 3.063013 12 H 1.094521 2.369748 4.289327 4.374739 3.630430 13 H 2.134599 3.859373 3.848538 3.687556 2.825452 14 H 4.621655 5.843269 5.531132 3.100530 1.807584 15 H 5.006459 5.306877 4.188379 1.807586 3.100520 16 H 2.799761 3.097994 1.804421 2.828950 3.691614 11 12 13 14 15 11 H 0.000000 12 H 2.479577 0.000000 13 H 1.804435 3.098011 0.000000 14 H 4.189536 5.310114 3.556300 0.000000 15 H 5.531449 5.846300 4.276035 2.524067 0.000000 16 H 3.848522 3.859371 2.235337 4.280467 3.560245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182231 1.9907132 1.4980933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321013206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714181342551E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154383 -0.000007242 0.000034870 2 6 0.000106073 0.000008565 -0.000027376 3 6 -0.000251010 -0.000197167 -0.000004216 4 6 -0.000253380 0.000197865 -0.000005487 5 6 0.000104082 -0.000011061 -0.000030270 6 6 0.000158160 0.000009359 0.000040484 7 1 0.000013574 0.000001065 0.000010695 8 1 0.000008313 0.000000570 -0.000002096 9 1 -0.000255209 0.000131401 0.000179050 10 1 -0.000254204 -0.000129055 0.000177921 11 1 0.000008508 -0.000000761 -0.000001513 12 1 0.000013412 -0.000001995 0.000014203 13 1 0.000008864 0.000001381 -0.000012347 14 1 0.000215407 -0.000136102 -0.000182925 15 1 0.000214495 0.000133947 -0.000181926 16 1 0.000008534 -0.000000769 -0.000009067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255209 RMS 0.000121202 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 = 0.579921602 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 1.527093 -0.735483 -0.220966 2 6 0 0.844502 -1.506073 0.629653 3 6 0 -2.266223 -0.661690 -0.422954 4 6 0 -2.265113 0.665682 -0.423528 5 6 0 0.846547 1.504540 0.629328 6 6 0 1.529409 0.732838 -0.220064 7 1 0 2.151621 -1.186704 -0.998339 8 1 0 0.871217 -2.585476 0.599212 9 1 0 -1.469747 -1.255930 -0.853252 10 1 0 -1.467665 1.258219 -0.854374 11 1 0 0.876681 2.583890 0.600230 12 1 0 2.157709 1.183033 -0.994989 13 1 0 0.209101 1.117429 1.412501 14 1 0 -3.055652 1.264867 0.006224 15 1 0 -3.057761 -1.259181 0.007317 16 1 0 0.210774 -1.117925 1.415318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 3.799406 3.390807 0.000000 4 C 4.047854 3.936421 1.327372 0.000000 5 C 2.490752 3.010614 3.935630 3.390371 0.000000 6 C 1.468324 2.490751 4.048790 3.800567 1.335399 7 H 1.094507 2.112089 4.485984 4.823824 3.405189 8 H 2.127284 1.080163 3.819594 4.631694 4.090201 9 H 3.106718 2.759950 1.082891 2.123644 3.896595 10 H 3.653031 3.897405 2.123646 1.082891 2.760004 11 H 3.480752 4.090195 4.632337 3.820795 1.080162 12 H 2.162751 3.405182 4.827152 4.489496 2.112088 13 H 2.799750 2.810577 3.558284 3.113971 1.081458 14 H 5.005454 4.824725 2.125797 1.081046 3.958896 15 H 4.620310 3.959282 1.081046 2.125797 4.823761 16 H 2.134568 1.081452 3.118157 3.562671 2.810571 6 7 8 9 10 6 C 0.000000 7 H 2.162753 0.000000 8 H 3.480752 2.479550 0.000000 9 H 3.653911 3.624934 3.058996 0.000000 10 H 3.108188 4.370081 4.728348 2.514151 0.000000 11 H 2.127282 4.289321 5.169369 4.728906 3.060921 12 H 1.094507 2.369747 4.289312 4.373450 3.628879 13 H 2.134570 3.859347 3.848550 3.685784 2.823135 14 H 4.621368 5.842520 5.531462 3.099712 1.806204 15 H 5.006194 5.306059 4.188827 1.806206 3.099713 16 H 2.799749 3.097961 1.804417 2.826589 3.689813 11 12 13 14 15 11 H 0.000000 12 H 2.479548 0.000000 13 H 1.804426 3.097964 0.000000 14 H 4.189977 5.309261 3.557804 0.000000 15 H 5.531779 5.845524 4.277290 2.524049 0.000000 16 H 3.848536 3.859345 2.235356 4.281680 3.561705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183528 1.9914113 1.4984683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420716817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173047076E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160329 -0.000000261 0.000028060 2 6 0.000105011 -0.000000168 -0.000016690 3 6 -0.000254165 -0.000000672 -0.000009379 4 6 -0.000255516 0.000001437 -0.000011454 5 6 0.000102200 -0.000000335 -0.000018468 6 6 0.000165108 -0.000000020 0.000032317 7 1 0.000017279 -0.000000010 0.000005448 8 1 0.000008656 -0.000000034 -0.000001598 9 1 -0.000002320 0.000000888 0.000038306 10 1 -0.000002547 -0.000000794 0.000037955 11 1 0.000009015 -0.000000009 -0.000001214 12 1 0.000018840 -0.000000003 0.000006800 13 1 0.000003888 0.000000078 -0.000005387 14 1 -0.000040651 -0.000000814 -0.000040401 15 1 -0.000040434 0.000000851 -0.000040067 16 1 0.000005307 -0.000000135 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255516 RMS 0.000067303 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 = 0.0004673228 Magnitude of analytic gradient = 0.0004662905 Magnitude of difference = 0.0000055956 Angle between gradients (degrees)= 0.6750 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860205731 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23230 # 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 1.538478 -0.735499 -0.218972 2 6 0 0.852207 -1.506083 0.628684 3 6 0 -2.284518 -0.661655 -0.423844 4 6 0 -2.283533 0.665710 -0.424608 5 6 0 0.853990 1.504507 0.628196 6 6 0 1.541234 0.732833 -0.217682 7 1 0 2.165959 -1.186719 -0.993991 8 1 0 0.878718 -2.585501 0.598028 9 1 0 -1.472600 -1.255840 -0.825892 10 1 0 -1.470765 1.258219 -0.827387 11 1 0 0.884571 2.583870 0.599461 12 1 0 2.173765 1.183045 -0.989183 13 1 0 0.212506 1.117459 1.408118 14 1 0 -3.089622 1.264888 -0.023276 15 1 0 -3.091495 -1.259163 -0.021824 16 1 0 0.215744 -1.118019 1.412187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 3.829194 3.414662 0.000000 4 C 4.075959 3.957142 1.327365 0.000000 5 C 2.490752 3.010591 3.955917 3.414093 0.000000 6 C 1.468335 2.490750 4.077189 3.830949 1.335400 7 H 1.094525 2.112111 4.517466 4.853212 3.405209 8 H 2.127270 1.080178 3.840764 4.649300 4.090194 9 H 3.115397 2.753750 1.083470 2.123910 3.891903 10 H 3.660686 3.893290 2.123902 1.083462 2.753881 11 H 3.480752 4.090185 4.650130 3.842517 1.080178 12 H 2.162782 3.405205 4.857860 4.522597 2.112121 13 H 2.799835 2.810642 3.571619 3.129405 1.081474 14 H 5.045707 4.862237 2.126080 1.081601 4.004237 15 H 4.663662 4.004612 1.081595 2.126070 4.860787 16 H 2.134625 1.081459 3.135377 3.577974 2.810631 6 7 8 9 10 6 C 0.000000 7 H 2.162779 0.000000 8 H 3.480754 2.479537 0.000000 9 H 3.661684 3.643096 3.053562 0.000000 10 H 3.117676 4.385343 4.725046 2.514060 0.000000 11 H 2.127267 4.289333 5.169374 4.725595 3.056280 12 H 1.094532 2.369782 4.289327 4.389852 3.648893 13 H 2.134638 3.859448 3.848636 3.669186 2.801910 14 H 4.665373 5.879948 5.564103 3.100487 1.807578 15 H 5.046641 5.347071 4.231546 1.807583 3.100469 16 H 2.799830 3.098023 1.804409 2.806866 3.675121 11 12 13 14 15 11 H 0.000000 12 H 2.479540 0.000000 13 H 1.804427 3.098046 0.000000 14 H 4.233406 5.351908 3.602038 0.000000 15 H 5.564530 5.884141 4.313872 2.524052 0.000000 16 H 3.848615 3.859445 2.235485 4.320214 3.607512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259172 1.9635703 1.4816772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577547694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713771584572E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133340 -0.000004039 0.000025738 2 6 0.000100198 0.000004970 -0.000015682 3 6 -0.000224851 -0.000182611 -0.000007959 4 6 -0.000228812 0.000183444 -0.000009830 5 6 0.000097260 -0.000008201 -0.000019640 6 6 0.000138778 0.000006829 0.000033514 7 1 0.000011764 0.000000484 0.000006637 8 1 0.000007801 0.000000380 -0.000001530 9 1 -0.000243974 0.000122466 0.000155295 10 1 -0.000242142 -0.000119100 0.000153612 11 1 0.000008093 -0.000000608 -0.000000738 12 1 0.000011776 -0.000001644 0.000011281 13 1 0.000008167 0.000001086 -0.000009337 14 1 0.000208160 -0.000126499 -0.000158919 15 1 0.000206464 0.000123382 -0.000157402 16 1 0.000007978 -0.000000341 -0.000005040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243974 RMS 0.000111081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575214146 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 1.538147 -0.735499 -0.219126 2 6 0 0.852127 -1.506088 0.628719 3 6 0 -2.284127 -0.661656 -0.423731 4 6 0 -2.283141 0.665709 -0.424495 5 6 0 0.853920 1.504512 0.628237 6 6 0 1.540887 0.732833 -0.217847 7 1 0 2.165395 -1.186717 -0.994327 8 1 0 0.878625 -2.585506 0.598041 9 1 0 -1.471692 -1.255834 -0.823293 10 1 0 -1.469855 1.258225 -0.824790 11 1 0 0.884464 2.583875 0.599463 12 1 0 2.173139 1.183045 -0.989561 13 1 0 0.212744 1.117470 1.408401 14 1 0 -3.089766 1.264873 -0.025693 15 1 0 -3.091640 -1.259162 -0.024240 16 1 0 0.215924 -1.118031 1.412430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828458 3.414206 0.000000 4 C 4.075267 3.956750 1.327366 0.000000 5 C 2.490751 3.010601 3.955535 3.413648 0.000000 6 C 1.468335 2.490749 4.076483 3.830196 1.335391 7 H 1.094520 2.112096 4.516582 4.852388 3.405201 8 H 2.127265 1.080179 3.840341 4.648951 4.090205 9 H 3.113662 2.751563 1.082935 2.123633 3.890362 10 H 3.659212 3.891749 2.123636 1.082934 2.751704 11 H 3.480752 4.090196 4.649771 3.842080 1.080179 12 H 2.162775 3.405192 4.856985 4.521655 2.112096 13 H 2.799827 2.810653 3.571605 3.129383 1.081464 14 H 5.045442 4.862613 2.125794 1.081057 4.004711 15 H 4.663382 4.005075 1.081057 2.125795 4.861180 16 H 2.134614 1.081455 3.135286 3.577897 2.810646 6 7 8 9 10 6 C 0.000000 7 H 2.162777 0.000000 8 H 3.480753 2.479520 0.000000 9 H 3.660190 3.641762 3.051591 0.000000 10 H 3.115923 4.384236 4.723778 2.514060 0.000000 11 H 2.127262 4.289326 5.169385 4.724307 3.054286 12 H 1.094521 2.369779 4.289315 4.388686 3.647493 13 H 2.134617 3.859433 3.848651 3.667472 2.799659 14 H 4.665076 5.879223 5.564404 3.099725 1.806298 15 H 5.046368 5.346282 4.231953 1.806302 3.099726 16 H 2.799826 3.098005 1.804408 2.804549 3.673363 11 12 13 14 15 11 H 0.000000 12 H 2.479517 0.000000 13 H 1.804421 3.098010 0.000000 14 H 4.233804 5.351066 3.603460 0.000000 15 H 5.564831 5.883376 4.315066 2.524036 0.000000 16 H 3.848632 3.859430 2.235506 4.321344 3.608867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260378 1.9642187 1.4820271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670602034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764346672E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137075 -0.000000224 0.000021606 2 6 0.000101039 -0.000000238 -0.000007893 3 6 -0.000228528 -0.000000565 -0.000012145 4 6 -0.000230558 0.000001492 -0.000015221 5 6 0.000097007 -0.000000448 -0.000010384 6 6 0.000143794 -0.000000035 0.000027622 7 1 0.000013731 -0.000000004 0.000003621 8 1 0.000008138 -0.000000037 -0.000001022 9 1 -0.000004232 0.000000866 0.000033353 10 1 -0.000004570 -0.000000709 0.000032835 11 1 0.000008636 -0.000000023 -0.000000477 12 1 0.000015932 0.000000006 0.000005529 13 1 0.000004534 0.000000047 -0.000003863 14 1 -0.000034435 -0.000000794 -0.000035913 15 1 -0.000034106 0.000000798 -0.000035418 16 1 0.000006541 -0.000000134 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230558 RMS 0.000060223 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 = 0.0004180281 Magnitude of analytic gradient = 0.0004172363 Magnitude of difference = 0.0000051458 Angle between gradients (degrees)= 0.6976 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 = 0.867518214 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49345 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -11.49345 2 -0.04144 -11.23230 3 -0.04140 -10.97121 4 -0.04135 -10.71017 5 -0.04129 -10.44918 6 -0.04123 -10.18818 7 -0.04116 -9.92711 8 -0.04109 -9.66596 9 -0.04102 -9.40476 10 -0.04094 -9.14353 11 -0.04086 -8.88233 12 -0.04078 -8.62118 13 -0.04069 -8.36007 14 -0.04060 -8.09897 15 -0.04049 -7.83785 16 -0.04037 -7.57669 17 -0.04024 -7.31549 18 -0.04008 -7.05426 19 -0.03989 -6.79301 20 -0.03967 -6.53174 21 -0.03941 -6.27046 22 -0.03910 -6.00917 23 -0.03874 -5.74788 24 -0.03832 -5.48659 25 -0.03782 -5.22530 26 -0.03725 -4.96401 27 -0.03657 -4.70272 28 -0.03578 -4.44144 29 -0.03487 -4.18014 30 -0.03382 -3.91885 31 -0.03261 -3.65755 32 -0.03123 -3.39625 33 -0.02966 -3.13494 34 -0.02788 -2.87364 35 -0.02590 -2.61233 36 -0.02369 -2.35102 37 -0.02125 -2.08973 38 -0.01858 -1.82844 39 -0.01570 -1.56716 40 -0.01264 -1.30591 41 -0.00946 -1.04468 42 -0.00628 -0.78348 43 -0.00332 -0.52230 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52254 48 -0.01248 0.78381 49 -0.02125 1.04507 50 -0.03113 1.30633 51 -0.04157 1.56759 52 -0.05221 1.82885 53 -0.06273 2.09012 54 -0.07289 2.35140 55 -0.08243 2.61269 56 -0.09108 2.87397 57 -0.09858 3.13524 58 -0.10460 3.39646 59 -0.10886 3.65739 60 -0.11120 3.91531 61 -0.11226 4.16566 62 -0.11300 4.42627 63 -0.11358 4.68755 64 -0.11401 4.94885 65 -0.11432 5.21017 66 -0.11452 5.47150 67 -0.11462 5.73285 -------------------------------------------------------------------------- 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 1.538147 -0.735499 -0.219126 2 6 0 0.852127 -1.506088 0.628719 3 6 0 -2.284127 -0.661656 -0.423731 4 6 0 -2.283141 0.665709 -0.424495 5 6 0 0.853920 1.504512 0.628237 6 6 0 1.540887 0.732833 -0.217847 7 1 0 2.165395 -1.186717 -0.994327 8 1 0 0.878625 -2.585506 0.598041 9 1 0 -1.471692 -1.255834 -0.823293 10 1 0 -1.469855 1.258225 -0.824790 11 1 0 0.884464 2.583875 0.599463 12 1 0 2.173139 1.183045 -0.989561 13 1 0 0.212744 1.117470 1.408401 14 1 0 -3.089766 1.264873 -0.025693 15 1 0 -3.091640 -1.259162 -0.024240 16 1 0 0.215924 -1.118031 1.412430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828458 3.414206 0.000000 4 C 4.075267 3.956750 1.327366 0.000000 5 C 2.490751 3.010601 3.955535 3.413648 0.000000 6 C 1.468335 2.490749 4.076483 3.830196 1.335391 7 H 1.094520 2.112096 4.516582 4.852388 3.405201 8 H 2.127265 1.080179 3.840341 4.648951 4.090205 9 H 3.113662 2.751563 1.082935 2.123633 3.890362 10 H 3.659212 3.891749 2.123636 1.082934 2.751704 11 H 3.480752 4.090196 4.649771 3.842080 1.080179 12 H 2.162775 3.405192 4.856985 4.521655 2.112096 13 H 2.799827 2.810653 3.571605 3.129383 1.081464 14 H 5.045442 4.862613 2.125794 1.081057 4.004711 15 H 4.663382 4.005075 1.081057 2.125795 4.861180 16 H 2.134614 1.081455 3.135286 3.577897 2.810646 6 7 8 9 10 6 C 0.000000 7 H 2.162777 0.000000 8 H 3.480753 2.479520 0.000000 9 H 3.660190 3.641762 3.051591 0.000000 10 H 3.115923 4.384236 4.723778 2.514060 0.000000 11 H 2.127262 4.289326 5.169385 4.724307 3.054286 12 H 1.094521 2.369779 4.289315 4.388686 3.647493 13 H 2.134617 3.859433 3.848651 3.667472 2.799659 14 H 4.665076 5.879223 5.564404 3.099725 1.806298 15 H 5.046368 5.346282 4.231953 1.806302 3.099726 16 H 2.799826 3.098005 1.804408 2.804549 3.673363 11 12 13 14 15 11 H 0.000000 12 H 2.479517 0.000000 13 H 1.804421 3.098010 0.000000 14 H 4.233804 5.351066 3.603460 0.000000 15 H 5.564831 5.883376 4.315066 2.524036 0.000000 16 H 3.848632 3.859430 2.235506 4.321344 3.608867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260378 1.9642187 1.4820271 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 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 4.114545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288604 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324456 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851816 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851812 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862932 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845139 0.000000 0.000000 0.000000 14 H 0.000000 0.859951 0.000000 0.000000 15 H 0.000000 0.000000 0.859954 0.000000 16 H 0.000000 0.000000 0.000000 0.845166 Mulliken charges: 1 1 C -0.114545 2 C -0.324436 3 C -0.288556 4 C -0.288604 5 C -0.324456 6 C -0.114547 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.148188 11 H 0.147425 12 H 0.137068 13 H 0.154861 14 H 0.140049 15 H 0.140046 16 H 0.154834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022180 3 C -0.000326 4 C -0.000367 5 C -0.022170 6 C 0.022520 APT charges: 1 1 C -0.114545 2 C -0.324436 3 C -0.288556 4 C -0.288604 5 C -0.324456 6 C -0.114547 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.148188 11 H 0.147425 12 H 0.137068 13 H 0.154861 14 H 0.140049 15 H 0.140046 16 H 0.154834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022180 3 C -0.000326 4 C -0.000367 5 C -0.022170 6 C 0.022520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329670602034D+02 E-N=-2.239822125424D+02 KE=-2.079569247059D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 0.019 52.733 -15.583 0.000 24.006 This type of calculation cannot be archived. BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 10 minutes 58.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 09:21:12 2017.