Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3932. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32316 0.44529 0. H -1.0068 0.07532 0.97029 H -1.21042 1.51582 -0.10862 C -2.20332 -0.26006 -0.79472 H -2.79004 0.25682 -1.55364 C -2.20212 -1.67116 -0.79485 H -2.78779 -2.18886 -1.55403 C -1.32094 -2.37522 -0.00009 H -1.00563 -2.00498 0.97045 H -1.20641 -3.44553 -0.10897 C 0.51345 -0.27269 -0.76398 H 1.04031 0.28411 0.00076 H 0.34908 0.27918 -1.6816 C 0.51468 -1.65447 -0.76363 H 0.35146 -2.20711 -1.68099 H 1.0426 -2.20988 0.00139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323155 0.445293 0.000000 2 1 0 -1.006798 0.075316 0.970286 3 1 0 -1.210417 1.515824 -0.108618 4 6 0 -2.203317 -0.260059 -0.794717 5 1 0 -2.790043 0.256820 -1.553640 6 6 0 -2.202118 -1.671156 -0.794854 7 1 0 -2.787792 -2.188862 -1.554027 8 6 0 -1.320944 -2.375215 -0.000090 9 1 0 -1.005634 -2.004980 0.970445 10 1 0 -1.206407 -3.445531 -0.108969 11 6 0 0.513453 -0.272690 -0.763980 12 1 0 1.040313 0.284115 0.000760 13 1 0 0.349078 0.279181 -1.681595 14 6 0 0.514685 -1.654466 -0.763631 15 1 0 0.351462 -2.207107 -1.680990 16 1 0 1.042603 -2.209881 0.001390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081917 1.811231 0.000000 4 C 1.379776 2.158557 2.147171 0.000000 5 H 2.145013 3.095660 2.483626 1.089668 0.000000 6 C 2.425639 2.755844 3.407526 1.411098 2.153719 7 H 3.391008 3.830222 4.278086 2.153705 2.445683 8 C 2.820509 2.654321 3.894121 2.425675 3.391073 9 H 2.654510 2.080296 3.688140 2.755901 3.830256 10 H 3.894100 3.687953 4.961357 3.407537 4.278128 11 C 2.114780 2.332370 2.569048 2.716973 3.437591 12 H 2.368958 2.274696 2.568045 3.383791 4.133828 13 H 2.377334 2.985370 2.536842 2.755368 3.141807 14 C 2.893057 2.883318 3.668209 3.054975 3.898507 15 H 3.558833 3.752811 4.332671 3.332172 3.994522 16 H 3.556229 3.218840 4.355351 3.869314 4.815798 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379789 2.145015 0.000000 9 H 2.158540 3.095619 1.085556 0.000000 10 H 2.147157 2.483584 1.081919 1.811251 0.000000 11 C 3.054666 3.897962 2.892949 2.883866 3.667953 12 H 3.869037 4.815326 3.556342 3.219650 4.355462 13 H 3.331475 3.993428 3.558406 3.753126 4.331993 14 C 2.717034 3.437537 2.114712 2.332649 2.568785 15 H 2.755585 3.141873 2.377105 2.985410 2.536119 16 H 3.384146 4.134210 2.369323 2.275154 2.568473 11 12 13 14 15 11 C 0.000000 12 H 1.082793 0.000000 13 H 1.083327 1.818832 0.000000 14 C 1.381777 2.149110 2.146875 0.000000 15 H 2.146886 3.083664 2.486289 1.083329 0.000000 16 H 2.149070 2.493997 3.083642 1.082793 1.818814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992194 3.8660986 2.4555999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471120022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208417 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=5.04D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268493 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850784 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153931 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280363 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268493 2 H 0.149216 3 H 0.134667 4 C -0.153862 5 H 0.137502 6 C -0.153931 7 H 0.137506 8 C -0.268429 9 H 0.149204 10 H 0.134661 11 C -0.280317 12 H 0.137456 13 H 0.143863 14 C -0.280363 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016360 6 C -0.016424 8 C 0.015436 11 C 0.001003 14 C 0.000955 APT charges: 1 1 C -0.268493 2 H 0.149216 3 H 0.134667 4 C -0.153862 5 H 0.137502 6 C -0.153931 7 H 0.137506 8 C -0.268429 9 H 0.149204 10 H 0.134661 11 C -0.280317 12 H 0.137456 13 H 0.143863 14 C -0.280363 15 H 0.143867 16 H 0.137451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016360 6 C -0.016424 8 C 0.015436 11 C 0.001003 14 C 0.000955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440471120022D+02 E-N=-2.461441320908D+02 KE=-2.102704861490D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.008 60.151 7.646 0.006 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 -0.000033543 -0.000013995 -0.000009574 2 1 -0.000020723 0.000004210 0.000015305 3 1 -0.000000682 -0.000002251 -0.000005735 4 6 0.000029464 0.000037117 0.000017099 5 1 -0.000002127 0.000001957 0.000002443 6 6 0.000028015 -0.000042597 0.000017930 7 1 -0.000004096 -0.000002439 0.000004298 8 6 -0.000034627 0.000012642 -0.000013009 9 1 -0.000006923 -0.000001207 0.000004325 10 1 -0.000002060 0.000000504 -0.000000922 11 6 0.000008153 -0.000044055 -0.000007742 12 1 0.000016442 -0.000003602 -0.000009701 13 1 0.000008558 0.000002408 0.000000680 14 6 0.000002574 0.000052597 -0.000010588 15 1 0.000009519 -0.000000260 -0.000001442 16 1 0.000002058 -0.000001029 -0.000003365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052597 RMS 0.000017540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371385 1.414832 0.518549 2 1 0 -0.024418 1.036126 1.475296 3 1 0 -0.246570 2.483701 0.408856 4 6 0 -1.232637 0.710476 -0.278448 5 1 0 -1.815759 1.218865 -1.046296 6 6 0 -1.231428 -0.712307 -0.278587 7 1 0 -1.813499 -1.221514 -1.046691 8 6 0 -0.369170 -1.415401 0.518456 9 1 0 -0.023262 -1.036382 1.475468 10 1 0 -0.242546 -2.484032 0.408499 11 6 0 1.498686 0.684711 -0.256453 12 1 0 1.999115 1.251467 0.519135 13 1 0 1.308103 1.246520 -1.163325 14 6 0 1.499911 -0.682463 -0.256103 15 1 0 1.310483 -1.245089 -1.162712 16 1 0 2.001428 -1.247867 0.519765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085896 0.000000 3 H 1.081708 1.811662 0.000000 4 C 1.368605 2.154405 2.142205 0.000000 5 H 2.138542 3.098503 2.485886 1.089991 0.000000 6 C 2.428955 2.754995 3.414233 1.422784 2.158760 7 H 3.388214 3.828599 4.278143 2.158746 2.440380 8 C 2.830234 2.654125 3.902568 2.428988 3.388278 9 H 2.654305 2.072508 3.684904 2.755054 3.828639 10 H 3.902544 3.684718 4.967734 3.414243 4.278186 11 C 2.151945 2.332872 2.593245 2.731533 3.448872 12 H 2.376122 2.248400 2.563916 3.372393 4.123700 13 H 2.382794 2.963478 2.533650 2.743303 3.126176 14 C 2.915558 2.876607 3.676542 3.067181 3.902963 15 H 3.567982 3.734299 4.335679 3.327704 3.982212 16 H 3.566540 3.199018 4.357797 3.864121 4.807102 6 7 8 9 10 6 C 0.000000 7 H 1.089992 0.000000 8 C 1.368615 2.138543 0.000000 9 H 2.154390 3.098469 1.085900 0.000000 10 H 2.142191 2.485845 1.081710 1.811683 0.000000 11 C 3.066867 3.902402 2.915449 2.877158 3.676273 12 H 3.863829 4.806607 3.566646 3.199818 4.357894 13 H 3.327008 3.981105 3.567556 3.734622 4.334993 14 C 2.731594 3.448810 2.151884 2.333164 2.592972 15 H 2.743509 3.126224 2.382555 2.963517 2.532901 16 H 3.372765 4.124094 2.376511 2.248881 2.564352 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 H 1.083683 1.818844 0.000000 14 C 1.367175 2.142495 2.140284 0.000000 15 H 2.140293 3.087979 2.491610 1.083684 0.000000 16 H 2.142457 2.499335 3.087954 1.083131 1.818830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834304 3.8274366 2.4373558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258783022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 1.830848 1.823001 0.971364 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876256939 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.72D-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=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.42D-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 -0.010112714 0.003783733 0.003812954 2 1 0.000475995 -0.000058627 -0.000605392 3 1 -0.000423579 0.000209842 0.000274753 4 6 0.000171602 0.002598009 0.000638596 5 1 0.000230790 -0.000161024 -0.000290012 6 6 0.000175271 -0.002602577 0.000638294 7 1 0.000229384 0.000161133 -0.000288623 8 6 -0.010110876 -0.003800996 0.003808176 9 1 0.000489617 0.000062787 -0.000615710 10 1 -0.000424151 -0.000212027 0.000279214 11 6 0.010449903 -0.002442022 -0.004167232 12 1 -0.000438331 0.000016745 0.000048772 13 1 -0.000353019 0.000023571 0.000290683 14 6 0.010444170 0.002465959 -0.004168854 15 1 -0.000352416 -0.000022298 0.000289126 16 1 -0.000451645 -0.000022207 0.000055256 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449903 RMS 0.003368783 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 = 0.000023889 at pt 19 Maximum DWI gradient std dev = 0.034049294 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388561 1.420887 0.524292 2 1 0 -0.014515 1.034256 1.467202 3 1 0 -0.255924 2.488432 0.414464 4 6 0 -1.232053 0.715125 -0.277069 5 1 0 -1.811964 1.216289 -1.052301 6 6 0 -1.230846 -0.716967 -0.277202 7 1 0 -1.809767 -1.218947 -1.052645 8 6 0 -0.386340 -1.421488 0.524186 9 1 0 -0.013142 -1.034414 1.467257 10 1 0 -0.251942 -2.488797 0.414192 11 6 0 1.516013 0.679682 -0.263333 12 1 0 1.992758 1.253490 0.521629 13 1 0 1.301513 1.248609 -1.160150 14 6 0 1.517216 -0.677392 -0.262992 15 1 0 1.303890 -1.247153 -1.159560 16 1 0 1.994885 -1.249948 0.522327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085575 0.000000 3 H 1.081345 1.811398 0.000000 4 C 1.360793 2.150982 2.139080 0.000000 5 H 2.133912 3.100298 2.488173 1.090158 0.000000 6 C 2.433569 2.754848 3.421031 1.432093 2.162395 7 H 3.387519 3.827464 4.279193 2.162385 2.435237 8 C 2.842376 2.656729 3.913633 2.433590 3.387563 9 H 2.656808 2.068671 3.684801 2.754869 3.827479 10 H 3.913620 3.684712 4.977230 3.421049 4.279244 11 C 2.190237 2.337303 2.621210 2.748328 3.462058 12 H 2.387197 2.229645 2.567710 3.365585 4.117590 13 H 2.392358 2.946329 2.538144 2.735579 3.115512 14 C 2.941866 2.875675 3.691261 3.081847 3.910559 15 H 3.580250 3.720604 4.343404 3.325708 3.973486 16 H 3.579690 3.185602 4.365003 3.861823 4.801445 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360795 2.133909 0.000000 9 H 2.150979 3.100294 1.085580 0.000000 10 H 2.139079 2.488162 1.081346 1.811409 0.000000 11 C 3.081567 3.910066 2.941777 2.876001 3.691066 12 H 3.861665 4.801092 3.579891 3.186275 4.365196 13 H 3.325046 3.972463 3.579841 3.720723 4.342808 14 C 2.748383 3.462030 2.190172 2.337353 2.621009 15 H 2.735788 3.115620 2.392127 2.946183 2.537516 16 H 3.365807 4.117873 2.387397 2.229690 2.568010 11 12 13 14 15 11 C 0.000000 12 H 1.082915 0.000000 13 H 1.083498 1.818302 0.000000 14 C 1.357075 2.137773 2.135627 0.000000 15 H 2.135630 3.090979 2.495764 1.083499 0.000000 16 H 2.137768 2.503438 3.091000 1.082919 1.818304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606919 3.7812319 2.4149586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312588886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000351 0.000000 -0.000118 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109541634881 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=8.56D-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 -0.015330250 0.005879055 0.005796515 2 1 0.000630780 -0.000049689 -0.000716569 3 1 -0.000833162 0.000402190 0.000504487 4 6 0.000035725 0.003468429 0.000850510 5 1 0.000278427 -0.000218943 -0.000431661 6 6 0.000035737 -0.003471295 0.000852870 7 1 0.000276324 0.000219005 -0.000430429 8 6 -0.015321414 -0.005904092 0.005794813 9 1 0.000632347 0.000051181 -0.000720313 10 1 -0.000833614 -0.000403851 0.000505778 11 6 0.016030251 -0.003362834 -0.006367728 12 1 -0.000432244 0.000088828 0.000080963 13 1 -0.000378144 0.000085097 0.000284709 14 6 0.016022377 0.003390776 -0.006367914 15 1 -0.000379564 -0.000085295 0.000284519 16 1 -0.000433576 -0.000088561 0.000079449 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030251 RMS 0.005113369 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 = 0.000017213 at pt 45 Maximum DWI gradient std dev = 0.020749421 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405527 1.427360 0.530533 2 1 0 -0.006701 1.033638 1.459961 3 1 0 -0.268207 2.494050 0.421538 4 6 0 -1.232035 0.718904 -0.276105 5 1 0 -1.808933 1.213716 -1.057910 6 6 0 -1.230827 -0.720748 -0.276236 7 1 0 -1.806757 -1.216371 -1.058241 8 6 0 -0.403298 -1.427989 0.530424 9 1 0 -0.005308 -1.033773 1.460003 10 1 0 -0.264226 -2.494438 0.421275 11 6 0 1.533739 0.675872 -0.270355 12 1 0 1.988937 1.255296 0.522987 13 1 0 1.297518 1.250394 -1.157900 14 6 0 1.534934 -0.673551 -0.270014 15 1 0 1.299877 -1.248941 -1.157309 16 1 0 1.991067 -1.251757 0.523678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085319 0.000000 3 H 1.081001 1.810942 0.000000 4 C 1.354877 2.148123 2.137010 0.000000 5 H 2.130339 3.101636 2.490353 1.090352 0.000000 6 C 2.438517 2.755129 3.427601 1.439652 2.165033 7 H 3.387767 3.826759 4.280666 2.165024 2.430088 8 C 2.855349 2.661002 3.925874 2.438533 3.387804 9 H 2.661064 2.067411 3.686877 2.755142 3.826768 10 H 3.925863 3.686801 4.988489 3.427617 4.280713 11 C 2.228656 2.344130 2.651696 2.766114 3.476057 12 H 2.400650 2.215767 2.576723 3.361685 4.113973 13 H 2.404680 2.932775 2.548096 2.731059 3.108275 14 C 2.969863 2.878184 3.709886 3.097593 3.919693 15 H 3.594412 3.710447 4.354494 3.325584 3.967273 16 H 3.594632 3.176592 4.375594 3.861547 4.797914 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354878 2.130337 0.000000 9 H 2.148117 3.101630 1.085319 0.000000 10 H 2.137011 2.490346 1.081003 1.810948 0.000000 11 C 3.097323 3.919217 2.969779 2.878487 3.709702 12 H 3.861397 4.797573 3.594837 3.177239 4.375795 13 H 3.324945 3.966281 3.594015 3.710551 4.353918 14 C 2.766171 3.476040 2.228591 2.344155 2.651506 15 H 2.731253 3.108384 2.404434 2.932597 2.547471 16 H 3.361910 4.114266 2.400851 2.215793 2.577031 11 12 13 14 15 11 C 0.000000 12 H 1.082741 0.000000 13 H 1.083334 1.817543 0.000000 14 C 1.349424 2.134343 2.132199 0.000000 15 H 2.132202 3.093444 2.499336 1.083336 0.000000 16 H 2.134336 2.507054 3.093457 1.082741 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353070 3.7315870 2.3907692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974832708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577916426 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=5.27D-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=5.63D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017292657 0.006989620 0.006932389 2 1 0.000502220 0.000057928 -0.000662405 3 1 -0.001226442 0.000538023 0.000697048 4 6 -0.000419344 0.003229870 0.000642901 5 1 0.000231035 -0.000234430 -0.000449127 6 6 -0.000419247 -0.003232884 0.000645435 7 1 0.000229394 0.000234560 -0.000448049 8 6 -0.017284079 -0.007018273 0.006929170 9 1 0.000504040 -0.000056190 -0.000663443 10 1 -0.001226205 -0.000540191 0.000697711 11 6 0.018585738 -0.002827939 -0.007357220 12 1 -0.000203961 0.000098861 -0.000002529 13 1 -0.000177621 0.000094497 0.000199331 14 6 0.018579848 0.002860138 -0.007357952 15 1 -0.000178993 -0.000094337 0.000199602 16 1 -0.000203725 -0.000099255 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585738 RMS 0.005837994 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011149989 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422230 1.434089 0.537137 2 1 0 -0.001590 1.034537 1.454056 3 1 0 -0.283711 2.500488 0.430019 4 6 0 -1.232501 0.721896 -0.275491 5 1 0 -1.806813 1.211226 -1.062927 6 6 0 -1.231293 -0.723743 -0.275619 7 1 0 -1.804654 -1.213881 -1.063247 8 6 0 -0.419992 -1.434746 0.537024 9 1 0 -0.000180 -1.034655 1.454090 10 1 0 -0.279726 -2.500903 0.429761 11 6 0 1.551735 0.673153 -0.277460 12 1 0 1.988280 1.256825 0.522947 13 1 0 1.296567 1.251894 -1.156755 14 6 0 1.552925 -0.670801 -0.277120 15 1 0 1.298912 -1.250438 -1.156161 16 1 0 1.990416 -1.253287 0.523634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.080680 1.810320 0.000000 4 C 1.350600 2.145745 2.135728 0.000000 5 H 2.127661 3.102460 2.492172 1.090566 0.000000 6 C 2.443644 2.755993 3.433876 1.445640 2.166837 7 H 3.388815 3.826648 4.282481 2.166829 2.425107 8 C 2.868835 2.667089 3.939046 2.443656 3.388847 9 H 2.667138 2.069193 3.691389 2.756000 3.826654 10 H 3.939035 3.691324 5.001392 3.433889 4.282524 11 C 2.266964 2.354053 2.684873 2.784663 3.490891 12 H 2.417060 2.208157 2.591771 3.361112 4.113369 13 H 2.420067 2.923831 2.564004 2.730148 3.105064 14 C 2.999135 2.884730 3.732338 3.114194 3.930312 15 H 3.610578 3.704815 4.369223 3.327722 3.964090 16 H 3.611513 3.172997 4.389902 3.863566 4.796868 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350601 2.127660 0.000000 9 H 2.145740 3.102456 1.085045 0.000000 10 H 2.135729 2.492169 1.080681 1.810325 0.000000 11 C 3.113931 3.929847 2.999054 2.885015 3.732163 12 H 3.863419 4.796534 3.611720 3.173622 4.390108 13 H 3.327103 3.963125 3.610193 3.704911 4.368663 14 C 2.784721 3.490883 2.266902 2.354063 2.684690 15 H 2.730329 3.105171 2.419809 2.923630 2.563378 16 H 3.361343 4.113672 2.417265 2.208171 2.592084 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.083149 1.816560 0.000000 14 C 1.343954 2.131990 2.129843 0.000000 15 H 2.129844 3.095319 2.502333 1.083151 0.000000 16 H 2.131985 2.510113 3.095329 1.082541 1.816562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079468 3.6790779 2.3651137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271392915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395321477 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 -0.017522644 0.007273144 0.007300761 2 1 0.000292091 0.000182113 -0.000527366 3 1 -0.001538818 0.000614446 0.000827785 4 6 -0.000806756 0.002652355 0.000420865 5 1 0.000156281 -0.000227722 -0.000408721 6 6 -0.000807211 -0.002655308 0.000423338 7 1 0.000154869 0.000227789 -0.000407816 8 6 -0.017513726 -0.007302070 0.007298244 9 1 0.000293463 -0.000181034 -0.000528070 10 1 -0.001538233 -0.000617055 0.000828080 11 6 0.019260592 -0.002071542 -0.007595648 12 1 0.000078213 0.000093562 -0.000105584 13 1 0.000078708 0.000087494 0.000087765 14 6 0.019256841 0.002104270 -0.007595764 15 1 0.000077431 -0.000087047 0.000088139 16 1 0.000078898 -0.000093397 -0.000106009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260592 RMS 0.005979907 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654113 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438656 1.440855 0.543903 2 1 0 0.001012 1.036864 1.449548 3 1 0 -0.302220 2.507521 0.439661 4 6 0 -1.233317 0.724254 -0.275096 5 1 0 -1.805521 1.208833 -1.067314 6 6 0 -1.232109 -0.726104 -0.275222 7 1 0 -1.803377 -1.211487 -1.067624 8 6 0 -0.436410 -1.441539 0.543789 9 1 0 0.002437 -1.036972 1.449576 10 1 0 -0.298226 -2.507967 0.439405 11 6 0 1.569846 0.671222 -0.284580 12 1 0 1.990614 1.258122 0.521623 13 1 0 1.298487 1.253145 -1.156670 14 6 0 1.571032 -0.668840 -0.284241 15 1 0 1.300819 -1.251684 -1.156073 16 1 0 1.992759 -1.254579 0.522304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.080397 1.809600 0.000000 4 C 1.347502 2.143756 2.134915 0.000000 5 H 2.125600 3.102859 2.493488 1.090800 0.000000 6 C 2.448723 2.757441 3.439780 1.450359 2.167993 7 H 3.390339 3.827148 4.284438 2.167986 2.420321 8 C 2.882394 2.674737 3.952711 2.448732 3.390367 9 H 2.674777 2.073837 3.698132 2.757444 3.827152 10 H 3.952700 3.698076 5.015490 3.439791 4.284477 11 C 2.304951 2.366883 2.720505 2.803680 3.506394 12 H 2.436235 2.206471 2.612432 3.363555 4.115555 13 H 2.438207 2.919348 2.585342 2.732569 3.105611 14 C 3.029106 2.894894 3.757975 3.131320 3.942077 15 H 3.628424 3.703541 4.387223 3.332011 3.963758 16 H 3.630098 3.174516 4.407625 3.867712 4.798148 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347502 2.125599 0.000000 9 H 2.143752 3.102856 1.084763 0.000000 10 H 2.134916 2.493487 1.080398 1.809605 0.000000 11 C 3.131064 3.941622 3.029029 2.895168 3.757804 12 H 3.867565 4.797816 3.630304 3.175123 4.407831 13 H 3.331411 3.962816 3.628051 3.703635 4.386675 14 C 2.803741 3.506393 2.304891 2.366883 2.720327 15 H 2.732738 3.105716 2.437938 2.919128 2.584714 16 H 3.363794 4.115869 2.436448 2.206484 2.612751 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082964 1.815415 0.000000 14 C 1.340062 2.130410 2.128248 0.000000 15 H 2.128249 3.096709 2.504831 1.082966 0.000000 16 H 2.130406 2.512702 3.096716 1.082340 1.815417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797894 3.6247857 2.3385835 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301527356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215212691 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.016870085 0.007028976 0.007170133 2 1 0.000086507 0.000289799 -0.000377176 3 1 -0.001751110 0.000637568 0.000895657 4 6 -0.001062657 0.002055856 0.000274406 5 1 0.000083485 -0.000211534 -0.000346352 6 6 -0.001063577 -0.002058728 0.000276781 7 1 0.000082263 0.000211521 -0.000345581 8 6 -0.016861476 -0.007056783 0.007168108 9 1 0.000087689 -0.000289239 -0.000377655 10 1 -0.001750369 -0.000640496 0.000895731 11 6 0.018869464 -0.001431210 -0.007405394 12 1 0.000331290 0.000082178 -0.000196854 13 1 0.000310178 0.000074646 -0.000014881 14 6 0.018867205 0.001462942 -0.007405231 15 1 0.000309081 -0.000073916 -0.000014468 16 1 0.000332112 -0.000081579 -0.000197224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869464 RMS 0.005805087 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= -0.0001477548 Current lowest Hessian eigenvalue = 0.0000209215 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489795 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454820 1.447504 0.550696 2 1 0 0.001429 1.040453 1.446367 3 1 0 -0.323367 2.514916 0.450176 4 6 0 -1.234390 0.726112 -0.274820 5 1 0 -1.804947 1.206532 -1.071096 6 6 0 -1.233184 -0.727965 -0.274944 7 1 0 -1.802816 -1.209186 -1.071397 8 6 0 -0.452566 -1.448215 0.550579 9 1 0 0.002866 -1.040556 1.446391 10 1 0 -0.319365 -2.515397 0.449920 11 6 0 1.587979 0.669840 -0.291670 12 1 0 1.995619 1.259228 0.519186 13 1 0 1.302939 1.254189 -1.157536 14 6 0 1.589163 -0.667427 -0.291330 15 1 0 1.305259 -1.252719 -1.156934 16 1 0 1.997774 -1.255676 0.519864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084473 0.000000 3 H 1.080163 1.808847 0.000000 4 C 1.345218 2.142088 2.134338 0.000000 5 H 2.123939 3.102933 2.494236 1.091051 0.000000 6 C 2.453608 2.759435 3.445263 1.454077 2.168651 7 H 3.392091 3.828226 4.286361 2.168646 2.415719 8 C 2.895720 2.683657 3.966507 2.453615 3.392115 9 H 2.683690 2.081010 3.706785 2.759436 3.828228 10 H 3.966496 3.706735 5.030314 3.445272 4.286397 11 C 2.342514 2.382282 2.758239 2.822980 3.522427 12 H 2.457864 2.210050 2.638032 3.368623 4.120204 13 H 2.458687 2.918890 2.611329 2.737899 3.109453 14 C 3.059381 2.908152 3.786147 3.148758 3.954711 15 H 3.647613 3.706182 4.407981 3.338220 3.965938 16 H 3.650117 3.180568 4.428308 3.873744 4.801490 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345218 2.123939 0.000000 9 H 2.142084 3.102931 1.084473 0.000000 10 H 2.134340 2.494237 1.080163 1.808851 0.000000 11 C 3.148507 3.954264 3.059308 2.908418 3.785981 12 H 3.873596 4.801160 3.650321 3.181160 4.428515 13 H 3.337636 3.965016 3.647251 3.706276 4.407444 14 C 2.823044 3.522433 2.342456 2.382276 2.758066 15 H 2.738058 3.109556 2.458408 2.918654 2.610697 16 H 3.368870 4.120529 2.458085 2.210065 2.638357 11 12 13 14 15 11 C 0.000000 12 H 1.082145 0.000000 13 H 1.082790 1.814174 0.000000 14 C 1.337268 2.129353 2.127168 0.000000 15 H 2.127168 3.097717 2.506909 1.082792 0.000000 16 H 2.129350 2.514904 3.097723 1.082144 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517015 3.5695338 2.3116160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150864532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971550233286E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 -0.015792916 0.006492325 0.006753199 2 1 -0.000078784 0.000367287 -0.000242065 3 1 -0.001864166 0.000619515 0.000909522 4 6 -0.001208520 0.001548409 0.000203885 5 1 0.000024117 -0.000192231 -0.000281914 6 6 -0.001209750 -0.001551156 0.000206118 7 1 0.000023060 0.000192150 -0.000281251 8 6 -0.015784949 -0.006518322 0.006751566 9 1 -0.000077714 -0.000367124 -0.000242405 10 1 -0.001863390 -0.000622622 0.000909465 11 6 0.017907976 -0.000969946 -0.006985024 12 1 0.000524488 0.000069766 -0.000262923 13 1 0.000484748 0.000061070 -0.000095313 14 6 0.017906658 0.000999849 -0.006984733 15 1 0.000483838 -0.000060130 -0.000094901 16 1 0.000525305 -0.000068838 -0.000263226 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907976 RMS 0.005466340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117216 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 = 1.56718 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470746 1.453941 0.557431 2 1 0 0.000022 1.045098 1.444370 3 1 0 -0.346712 2.522455 0.461278 4 6 0 -1.235666 0.727579 -0.274592 5 1 0 -1.804970 1.204310 -1.074336 6 6 0 -1.234460 -0.729435 -0.274714 7 1 0 -1.802851 -1.206967 -1.074629 8 6 0 -0.468484 -1.454678 0.557313 9 1 0 0.001472 -1.045200 1.444390 10 1 0 -0.342700 -2.522975 0.461021 11 6 0 1.606092 0.668832 -0.298704 12 1 0 2.002920 1.260177 0.515836 13 1 0 1.309514 1.255061 -1.159210 14 6 0 1.607276 -0.666389 -0.298364 15 1 0 1.311824 -1.253579 -1.158604 16 1 0 2.005085 -1.256611 0.516510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808115 0.000000 4 C 1.343490 2.140695 2.133852 0.000000 5 H 2.122529 3.102777 2.494420 1.091315 0.000000 6 C 2.458222 2.761913 3.450300 1.457014 2.168927 7 H 3.393899 3.829817 4.288116 2.168923 2.411278 8 C 2.908620 2.693556 3.980155 2.458227 3.393919 9 H 2.693584 2.090298 3.716975 2.761912 3.829819 10 H 3.980145 3.716931 5.045432 3.450307 4.288148 11 C 2.379626 2.399863 2.797666 2.842468 3.538882 12 H 2.481592 2.218114 2.667788 3.375926 4.126959 13 H 2.481076 2.921897 2.641090 2.745674 3.116054 14 C 3.089718 2.923965 3.816262 3.166391 3.968006 15 H 3.667833 3.712170 4.430936 3.346068 3.970230 16 H 3.671309 3.190465 4.451443 3.881407 4.806604 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343490 2.122529 0.000000 9 H 2.140691 3.102775 1.084176 0.000000 10 H 2.133853 2.494422 1.079978 1.808118 0.000000 11 C 3.166144 3.967566 3.089649 2.924225 3.816099 12 H 3.881257 4.806274 3.671511 3.191045 4.451649 13 H 3.345499 3.969326 3.667480 3.712265 4.430408 14 C 2.842534 3.538895 2.379572 2.399853 2.797496 15 H 2.745825 3.116156 2.480788 2.921647 2.640455 16 H 3.376182 4.127295 2.481822 2.218135 2.668118 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082632 1.812903 0.000000 14 C 1.335222 2.128641 2.126426 0.000000 15 H 2.126426 3.098440 2.508640 1.082634 0.000000 16 H 2.128639 2.516789 3.098444 1.081959 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242608 3.5138958 2.2845062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885929300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942767731823E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 -0.014531863 0.005822563 0.006196523 2 1 -0.000197530 0.000412990 -0.000132977 3 1 -0.001890306 0.000573194 0.000882326 4 6 -0.001284048 0.001147403 0.000184504 5 1 -0.000019456 -0.000172654 -0.000224620 6 6 -0.001285409 -0.001150002 0.000186565 7 1 -0.000020378 0.000172522 -0.000224051 8 6 -0.014524692 -0.005846456 0.006195204 9 1 -0.000196543 -0.000413115 -0.000133235 10 1 -0.001889574 -0.000576348 0.000882204 11 6 0.016666816 -0.000655594 -0.006452407 12 1 0.000654892 0.000057999 -0.000302725 13 1 0.000598561 0.000048630 -0.000151336 14 6 0.016666067 0.000683286 -0.006452071 15 1 0.000597818 -0.000047564 -0.000150953 16 1 0.000655644 -0.000056857 -0.000302954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666816 RMS 0.005050789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251479 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82846 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486464 1.460112 0.564065 2 1 0 -0.002880 1.050585 1.443393 3 1 0 -0.371790 2.529953 0.472714 4 6 0 -1.237121 0.728741 -0.274366 5 1 0 -1.805476 1.202157 -1.077119 6 6 0 -1.235917 -0.730599 -0.274486 7 1 0 -1.803369 -1.204815 -1.077405 8 6 0 -0.484195 -1.460874 0.563946 9 1 0 -0.001418 -1.050689 1.443412 10 1 0 -0.367769 -2.530515 0.472455 11 6 0 1.624180 0.668082 -0.305671 12 1 0 2.012165 1.260994 0.511758 13 1 0 1.317825 1.255789 -1.161554 14 6 0 1.625363 -0.665608 -0.305330 15 1 0 1.320126 -1.254293 -1.160943 16 1 0 2.014340 -1.257412 0.512429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083875 0.000000 3 H 1.079841 1.807441 0.000000 4 C 1.342146 2.139540 2.133376 0.000000 5 H 2.121278 3.102468 2.494089 1.091587 0.000000 6 C 2.462531 2.764797 3.454884 1.459341 2.168909 7 H 3.395659 3.831842 4.289613 2.168905 2.406973 8 C 2.920987 2.704167 3.993452 2.462535 3.395676 9 H 2.704190 2.101275 3.728328 2.764796 3.831843 10 H 3.993442 3.728289 5.060470 3.454890 4.289641 11 C 2.416314 2.419269 2.838370 2.862115 3.555687 12 H 2.507096 2.229938 2.700930 3.385135 4.135502 13 H 2.504989 2.927819 2.673785 2.755473 3.124903 14 C 3.119991 2.941858 3.847803 3.184176 3.981816 15 H 3.688823 3.720938 4.455552 3.355288 3.976250 16 H 3.693456 3.203548 4.476531 3.890481 4.813225 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342145 2.121278 0.000000 9 H 2.139536 3.102467 1.083875 0.000000 10 H 2.133377 2.494092 1.079841 1.807444 0.000000 11 C 3.183934 3.981383 3.119925 2.942114 3.847644 12 H 3.890329 4.812894 3.693657 3.204118 4.476736 13 H 3.354732 3.975362 3.688480 3.721034 4.455032 14 C 2.862184 3.555706 2.416261 2.419256 2.838203 15 H 2.755616 3.125004 2.504694 2.927558 2.673148 16 H 3.385400 4.135848 2.507334 2.229964 2.701264 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333691 2.128156 2.125904 0.000000 15 H 2.125904 3.098954 2.510084 1.082494 0.000000 16 H 2.128154 2.518407 3.098957 1.081788 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978190 3.4582331 2.2574339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554180049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916116473721E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.013214922 0.005115204 0.005588768 2 1 -0.000276091 0.000430757 -0.000050414 3 1 -0.001846414 0.000509956 0.000826948 4 6 -0.001320765 0.000841635 0.000193707 5 1 -0.000048744 -0.000153860 -0.000177477 6 6 -0.001322139 -0.000844101 0.000195567 7 1 -0.000049540 0.000153699 -0.000176988 8 6 -0.013208613 -0.005136922 0.005587689 9 1 -0.000275175 -0.000431075 -0.000050616 10 1 -0.001845772 -0.000513024 0.000826800 11 6 0.015312638 -0.000444369 -0.005875949 12 1 0.000731428 0.000047288 -0.000320556 13 1 0.000660199 0.000037889 -0.000185754 14 6 0.015312225 0.000469710 -0.005875595 15 1 0.000659597 -0.000036766 -0.000185405 16 1 0.000732089 -0.000046021 -0.000320726 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312638 RMS 0.004607699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502004 1.465987 0.570579 2 1 0 -0.007028 1.056711 1.443289 3 1 0 -0.398148 2.537256 0.484271 4 6 0 -1.238755 0.729663 -0.274111 5 1 0 -1.806368 1.200062 -1.079534 6 6 0 -1.237553 -0.731524 -0.274228 7 1 0 -1.804271 -1.202723 -1.079813 8 6 0 -0.499728 -1.466775 0.570458 9 1 0 -0.005553 -1.056821 1.443305 10 1 0 -0.394117 -2.537862 0.484010 11 6 0 1.642258 0.667511 -0.312567 12 1 0 2.023061 1.261695 0.507108 13 1 0 1.327539 1.256399 -1.164440 14 6 0 1.643440 -0.665008 -0.312226 15 1 0 1.329832 -1.254887 -1.163825 16 1 0 2.025244 -1.258094 0.507776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806849 0.000000 4 C 1.341073 2.138592 2.132876 0.000000 5 H 2.120130 3.102065 2.493323 1.091864 0.000000 6 C 2.466533 2.768003 3.459024 1.461187 2.168662 7 H 3.397309 3.834211 4.290803 2.168658 2.402786 8 C 2.932764 2.715248 4.006247 2.466536 3.397323 9 H 2.715267 2.113532 3.740490 2.768001 3.834211 10 H 4.006238 3.740456 5.075120 3.459029 4.290827 11 C 2.452625 2.440215 2.879957 2.881940 3.572796 12 H 2.534111 2.244931 2.736755 3.395998 4.145570 13 H 2.530108 2.936187 2.708660 2.766948 3.135563 14 C 3.150145 2.961451 3.880333 3.202125 3.996051 15 H 3.710382 3.731986 4.481349 3.365660 3.983671 16 H 3.716390 3.219261 4.503118 3.900797 4.821135 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341072 2.120130 0.000000 9 H 2.138589 3.102064 1.083574 0.000000 10 H 2.132878 2.493326 1.079747 1.806851 0.000000 11 C 3.201887 3.995623 3.150082 2.961703 3.880177 12 H 3.900642 4.820803 3.716588 3.219822 4.503323 13 H 3.365117 3.982797 3.710048 3.732084 4.480837 14 C 2.882011 3.572819 2.452576 2.440201 2.879793 15 H 2.767084 3.135663 2.529806 2.935917 2.708022 16 H 3.396271 4.145925 2.534356 2.244964 2.737093 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810484 0.000000 14 C 1.332520 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511287 1.082372 0.000000 16 H 2.127815 2.519791 3.099319 1.081633 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725794 3.4027535 2.2304985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187890591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891728421187E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.011910426 0.004422410 0.004979367 2 1 -0.000324269 0.000426149 0.000009623 3 1 -0.001749897 0.000438796 0.000754244 4 6 -0.001338777 0.000613331 0.000216175 5 1 -0.000066513 -0.000136128 -0.000140405 6 6 -0.001340083 -0.000615687 0.000217817 7 1 -0.000067197 0.000135956 -0.000139989 8 6 -0.011904971 -0.004441974 0.004978481 9 1 -0.000323424 -0.000426589 0.000009459 10 1 -0.001749364 -0.000441706 0.000754095 11 6 0.013939607 -0.000301952 -0.005294714 12 1 0.000766180 0.000037732 -0.000322010 13 1 0.000681744 0.000028932 -0.000202986 14 6 0.013939390 0.000324945 -0.005294351 15 1 0.000681259 -0.000027804 -0.000202676 16 1 0.000766744 -0.000036411 -0.000322132 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939607 RMS 0.004164525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442235 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35106 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517393 1.471551 0.576965 2 1 0 -0.012249 1.063286 1.443937 3 1 0 -0.425353 2.544242 0.495774 4 6 0 -1.240587 0.730395 -0.273805 5 1 0 -1.807564 1.198022 -1.081663 6 6 0 -1.239386 -0.732259 -0.273920 7 1 0 -1.805477 -1.200685 -1.081936 8 6 0 -0.515110 -1.472364 0.576843 9 1 0 -0.010761 -1.063403 1.443950 10 1 0 -0.421314 -2.544893 0.495510 11 6 0 1.660354 0.667069 -0.319394 12 1 0 2.035381 1.262292 0.502005 13 1 0 1.338388 1.256909 -1.167760 14 6 0 1.661535 -0.664536 -0.319052 15 1 0 1.340674 -1.255380 -1.167140 16 1 0 2.037573 -1.258670 0.502671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079689 1.806349 0.000000 4 C 1.340198 2.137818 2.132346 0.000000 5 H 2.119057 3.101607 2.492212 1.092141 0.000000 6 C 2.470235 2.771441 3.462736 1.462655 2.168239 7 H 3.398817 3.836831 4.291666 2.168237 2.398708 8 C 2.943916 2.726581 4.018427 2.470237 3.398830 9 H 2.726598 2.126690 3.753136 2.771438 3.836830 10 H 4.018418 3.753106 5.089136 3.462740 4.291687 11 C 2.488620 2.462503 2.922062 2.901990 3.590183 12 H 2.562433 2.262659 2.774643 3.408337 4.156965 13 H 2.556180 2.946637 2.745059 2.779835 3.147681 14 C 3.180164 2.982458 3.913477 3.220279 4.010654 15 H 3.732354 3.744908 4.507910 3.377019 3.992228 16 H 3.739984 3.237164 4.530805 3.912241 4.830169 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340197 2.119058 0.000000 9 H 2.137815 3.101605 1.083279 0.000000 10 H 2.132347 2.492216 1.079690 1.806351 0.000000 11 C 3.220044 4.010232 3.180103 2.982707 3.913324 12 H 3.912083 4.829836 3.740180 3.237718 4.531009 13 H 3.376487 3.991369 3.732027 3.745008 4.507406 14 C 2.902063 3.590212 2.488573 2.462488 2.921902 15 H 2.779965 3.147780 2.555874 2.946358 2.744421 16 H 3.408617 4.157328 2.562685 2.262699 2.774986 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331606 2.127572 2.125248 0.000000 15 H 2.125248 3.099570 2.512290 1.082266 0.000000 16 H 2.127571 2.520963 3.099571 1.081494 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486590 3.3475618 2.2037488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808330932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869625312825E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.67D-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=4.09D-09 Max=3.06D-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 -0.010654506 0.003769862 0.004394314 2 1 -0.000351109 0.000404772 0.000052191 3 1 -0.001616641 0.000366407 0.000672569 4 6 -0.001349383 0.000445259 0.000242489 5 1 -0.000075591 -0.000119435 -0.000112039 6 6 -0.001350569 -0.000447535 0.000243908 7 1 -0.000076174 0.000119262 -0.000111686 8 6 -0.010649870 -0.003787356 0.004393584 9 1 -0.000350340 -0.000405288 0.000052052 10 1 -0.001616222 -0.000369095 0.000672434 11 6 0.012600180 -0.000204997 -0.004730593 12 1 0.000770387 0.000029392 -0.000312223 13 1 0.000674644 0.000021661 -0.000207371 14 6 0.012600081 0.000225723 -0.004730224 15 1 0.000674255 -0.000020564 -0.000207099 16 1 0.000770857 -0.000028069 -0.000312306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600180 RMS 0.003736277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61237 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532651 1.476789 0.583222 2 1 0 -0.018445 1.070133 1.445252 3 1 0 -0.452999 2.550813 0.507076 4 6 0 -1.242647 0.730978 -0.273433 5 1 0 -1.808998 1.196039 -1.083581 6 6 0 -1.241448 -0.732846 -0.273546 7 1 0 -1.806920 -1.198705 -1.083849 8 6 0 -0.530361 -1.477627 0.583099 9 1 0 -0.016944 -1.070259 1.445263 10 1 0 -0.448952 -2.551510 0.506810 11 6 0 1.678502 0.666722 -0.326156 12 1 0 2.048959 1.262792 0.496540 13 1 0 1.350167 1.257335 -1.171422 14 6 0 1.679683 -0.664160 -0.325814 15 1 0 1.352447 -1.255787 -1.170798 16 1 0 2.051159 -1.259147 0.497205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805942 0.000000 4 C 1.339473 2.137189 2.131792 0.000000 5 H 2.118045 3.101117 2.490851 1.092416 0.000000 6 C 2.473647 2.775020 3.466041 1.463824 2.167686 7 H 3.400170 3.839611 4.292206 2.167684 2.394744 8 C 2.954417 2.737964 4.029900 2.473649 3.400180 9 H 2.737977 2.140392 3.765966 2.775017 3.839611 10 H 4.029893 3.765940 5.102324 3.466044 4.292224 11 C 2.524355 2.486011 2.964349 2.922331 3.607841 12 H 2.591914 2.282835 2.814055 3.422040 4.169541 13 H 2.583010 2.958906 2.782418 2.793944 3.160980 14 C 3.210051 3.004676 3.946908 3.238698 4.025598 15 H 3.754617 3.759383 4.534876 3.389249 4.001723 16 H 3.764149 3.256931 4.559243 3.924748 4.840210 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339472 2.118046 0.000000 9 H 2.137186 3.101116 1.082992 0.000000 10 H 2.131794 2.490854 1.079662 1.805943 0.000000 11 C 3.238467 4.025181 3.209992 3.004923 3.946759 12 H 3.924588 4.839877 3.764344 3.257478 4.559448 13 H 3.388727 4.000876 3.754298 3.759485 4.534379 14 C 2.922406 3.607874 2.524311 2.485995 2.964193 15 H 2.794069 3.161079 2.582698 2.958619 2.781780 16 H 3.422326 4.169912 2.592172 2.282881 2.814401 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330882 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513124 1.082176 0.000000 16 H 2.127385 2.521940 3.099740 1.081372 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261300 3.2926974 2.1772041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429312953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849759042221E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.009465858 0.003168426 0.003846462 2 1 -0.000363437 0.000371546 0.000081850 3 1 -0.001460307 0.000297428 0.000588002 4 6 -0.001357817 0.000322842 0.000267110 5 1 -0.000078530 -0.000103664 -0.000090708 6 6 -0.001358861 -0.000325065 0.000268307 7 1 -0.000079022 0.000103500 -0.000090414 8 6 -0.009461991 -0.003183966 0.003845858 9 1 -0.000362750 -0.000372103 0.000081729 10 1 -0.001459997 -0.000299854 0.000587889 11 6 0.011322992 -0.000138332 -0.004195456 12 1 0.000753093 0.000022304 -0.000295251 13 1 0.000648177 0.000015909 -0.000202615 14 6 0.011322963 0.000156913 -0.004195081 15 1 0.000647868 -0.000014869 -0.000202378 16 1 0.000753478 -0.000021013 -0.000295303 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322992 RMS 0.003330953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320910 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87368 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547789 1.481684 0.589351 2 1 0 -0.025574 1.077080 1.447178 3 1 0 -0.480704 2.556895 0.518057 4 6 0 -1.244977 0.731442 -0.272986 5 1 0 -1.810618 1.194120 -1.085354 6 6 0 -1.243780 -0.733314 -0.273097 7 1 0 -1.808550 -1.196790 -1.085616 8 6 0 -0.545493 -1.482547 0.589228 9 1 0 -0.024060 -1.077217 1.447188 10 1 0 -0.476651 -2.557638 0.517789 11 6 0 1.696738 0.666447 -0.332855 12 1 0 2.063677 1.263204 0.490779 13 1 0 1.362721 1.257692 -1.175350 14 6 0 1.697919 -0.663854 -0.332512 15 1 0 1.364995 -1.256124 -1.174721 16 1 0 2.065884 -1.259533 0.491444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079658 1.805620 0.000000 4 C 1.338865 2.136674 2.131230 0.000000 5 H 2.117089 3.100613 2.489328 1.092686 0.000000 6 C 2.476779 2.778651 3.468960 1.464757 2.167042 7 H 3.401361 3.842465 4.292446 2.167040 2.390911 8 C 2.964232 2.749197 4.040589 2.476780 3.401369 9 H 2.749209 2.154297 3.778701 2.778648 3.842464 10 H 4.040582 3.778678 5.114535 3.468962 4.292461 11 C 2.559879 2.510677 3.006510 2.943042 3.625775 12 H 2.622442 2.305278 2.854515 3.437047 4.183196 13 H 2.610439 2.972816 2.820243 2.809143 3.175251 14 C 3.239811 3.027966 3.980338 3.257458 4.040876 15 H 3.777074 3.775166 4.561931 3.402278 4.012007 16 H 3.788818 3.278320 4.588130 3.938290 4.851182 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.136672 3.100612 1.082719 0.000000 10 H 2.131231 2.489331 1.079658 1.805621 0.000000 11 C 3.257230 4.040464 3.239755 3.028211 3.980193 12 H 3.938128 4.850848 3.789011 3.278861 4.588335 13 H 3.401765 4.011171 3.776761 3.775270 4.561442 14 C 2.943119 3.625812 2.559837 2.510660 3.006357 15 H 2.809263 3.175350 2.610124 2.972522 2.819607 16 H 3.437339 4.183574 2.622706 2.305331 2.854864 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330301 2.127237 2.124870 0.000000 15 H 2.124870 3.099848 2.513818 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050479 3.2381625 2.1508683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059932117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832036346813E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.008353800 0.002621623 0.003341697 2 1 -0.000365798 0.000330551 0.000102033 3 1 -0.001292194 0.000234829 0.000504879 4 6 -0.001365653 0.000234213 0.000286687 5 1 -0.000077353 -0.000088723 -0.000074739 6 6 -0.001366548 -0.000236406 0.000287677 7 1 -0.000077765 0.000088573 -0.000074496 8 6 -0.008350644 -0.002635338 0.003341199 9 1 -0.000365197 -0.000331128 0.000101925 10 1 -0.001291980 -0.000236973 0.000504791 11 6 0.010122981 -0.000092154 -0.003695425 12 1 0.000721110 0.000016461 -0.000274041 13 1 0.000609336 0.000011463 -0.000191638 14 6 0.010122996 0.000108733 -0.003695046 15 1 0.000609092 -0.000010494 -0.000191433 16 1 0.000721419 -0.000015228 -0.000274068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122996 RMS 0.002952641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13499 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562813 1.486214 0.595353 2 1 0 -0.033627 1.083960 1.449684 3 1 0 -0.508109 2.562432 0.528617 4 6 0 -1.247625 0.731812 -0.272455 5 1 0 -1.812389 1.192282 -1.087035 6 6 0 -1.246429 -0.733688 -0.272565 7 1 0 -1.810330 -1.194955 -1.087292 8 6 0 -0.560512 -1.487102 0.595229 9 1 0 -0.032101 -1.084110 1.449692 10 1 0 -0.504050 -2.563220 0.528347 11 6 0 1.715101 0.666226 -0.339494 12 1 0 2.079447 1.263534 0.484772 13 1 0 1.375929 1.257992 -1.179476 14 6 0 1.716282 -0.663603 -0.339150 15 1 0 1.378198 -1.256403 -1.178843 16 1 0 2.081661 -1.259836 0.485436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805374 0.000000 4 C 1.338351 2.136250 2.130673 0.000000 5 H 2.116192 3.100109 2.487728 1.092947 0.000000 6 C 2.479633 2.782243 3.471514 1.465500 2.166341 7 H 3.402391 3.845306 4.292423 2.166339 2.387238 8 C 2.973317 2.760084 4.050421 2.479633 3.402398 9 H 2.760094 2.168071 3.791072 2.782241 3.845305 10 H 4.050415 3.791053 5.125653 3.471516 4.292436 11 C 2.595228 2.536476 3.048257 2.964210 3.644001 12 H 2.653931 2.329889 2.895601 3.453336 4.197862 13 H 2.638337 2.988247 2.858101 2.825348 3.190335 14 C 3.269447 3.052227 4.013506 3.276641 4.056496 15 H 3.799638 3.792058 4.588799 3.416063 4.022976 16 H 3.813937 3.301151 4.617196 3.952873 4.863041 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338350 2.116193 0.000000 9 H 2.136248 3.100108 1.082464 0.000000 10 H 2.130674 2.487731 1.079671 1.805375 0.000000 11 C 3.276416 4.056089 3.269394 3.052470 4.013365 12 H 3.952709 4.862707 3.814129 3.301687 4.617402 13 H 3.415559 4.022150 3.799332 3.792165 4.588316 14 C 2.964288 3.644041 2.595188 2.536458 3.048109 15 H 2.825463 3.190434 2.638019 2.987946 2.857468 16 H 3.453633 4.198246 2.654200 2.329947 2.895954 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806845 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514397 1.082033 0.000000 16 H 2.127108 2.523370 3.099911 1.081174 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854669 3.1839413 2.1247402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706610412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816334592770E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.007322723 0.002129677 0.002882202 2 1 -0.000360918 0.000285138 0.000115053 3 1 -0.001121487 0.000180298 0.000426283 4 6 -0.001371988 0.000170202 0.000299240 5 1 -0.000073722 -0.000074579 -0.000062644 6 6 -0.001372744 -0.000172381 0.000300041 7 1 -0.000074063 0.000074444 -0.000062446 8 6 -0.007320216 -0.002141702 0.002881792 9 1 -0.000360406 -0.000285718 0.000114956 10 1 -0.001121353 -0.000182155 0.000426218 11 6 0.009007130 -0.000060074 -0.003233298 12 1 0.000679424 0.000011795 -0.000250653 13 1 0.000563207 0.000008090 -0.000176670 14 6 0.009007172 0.000074801 -0.003232918 15 1 0.000563018 -0.000007201 -0.000176495 16 1 0.000679667 -0.000010634 -0.000250661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007172 RMS 0.002603241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39630 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577715 1.490351 0.601226 2 1 0 -0.042613 1.090606 1.452746 3 1 0 -0.534882 2.567381 0.538674 4 6 0 -1.250647 0.732106 -0.271837 5 1 0 -1.814291 1.190545 -1.088668 6 6 0 -1.249453 -0.733986 -0.271945 7 1 0 -1.812239 -1.193222 -1.088920 8 6 0 -0.575409 -1.491263 0.601101 9 1 0 -0.041075 -1.090770 1.452752 10 1 0 -0.530819 -2.568214 0.538402 11 6 0 1.733622 0.666048 -0.346070 12 1 0 2.096208 1.263791 0.478557 13 1 0 1.389699 1.258246 -1.183742 14 6 0 1.734803 -0.663395 -0.345726 15 1 0 1.391964 -1.256635 -1.183105 16 1 0 2.098427 -1.260064 0.479220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337913 2.135897 2.130137 0.000000 5 H 2.115359 3.099616 2.486123 1.093194 0.000000 6 C 2.482204 2.785707 3.473722 1.466093 2.165618 7 H 3.403264 3.848053 4.292183 2.165617 2.383768 8 C 2.981615 2.770419 4.059327 2.482204 3.403269 9 H 2.770427 2.181377 3.802822 2.785705 3.848053 10 H 4.059322 3.802806 5.135597 3.473723 4.292194 11 C 2.630423 2.563396 3.089328 2.985923 3.662545 12 H 2.686306 2.356606 2.936936 3.470910 4.213497 13 H 2.666590 3.005111 2.895611 2.842503 3.206115 14 C 3.298951 3.077374 4.046177 3.296331 4.072484 15 H 3.822225 3.809890 4.615231 3.430582 4.034561 16 H 3.839454 3.325275 4.646201 3.968517 4.875768 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115360 0.000000 9 H 2.135896 3.099615 1.082228 0.000000 10 H 2.130138 2.486125 1.079695 1.805193 0.000000 11 C 3.296108 4.072081 3.298901 3.077616 4.046039 12 H 3.968351 4.875433 3.839645 3.325806 4.646408 13 H 3.430086 4.033744 3.821925 3.809998 4.614755 14 C 2.986002 3.662589 2.630385 2.563379 3.089184 15 H 2.842614 3.206214 2.666270 3.004804 2.894981 16 H 3.471211 4.213886 2.686579 2.356669 2.937293 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514882 1.081978 0.000000 16 H 2.126992 2.523856 3.099939 1.081097 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674479 3.1300162 2.0988200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374548916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802512312978E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.006374485 0.001691878 0.002468167 2 1 -0.000350300 0.000238085 0.000122315 3 1 -0.000955506 0.000134477 0.000354401 4 6 -0.001374456 0.000123912 0.000303717 5 1 -0.000068990 -0.000061281 -0.000053156 6 6 -0.001375084 -0.000126081 0.000304350 7 1 -0.000069266 0.000061162 -0.000052998 8 6 -0.006372565 -0.001702350 0.002467832 9 1 -0.000349879 -0.000238655 0.000122231 10 1 -0.000955433 -0.000136057 0.000354355 11 6 0.007977788 -0.000037834 -0.002809972 12 1 0.000631701 0.000008181 -0.000226503 13 1 0.000513441 0.000005564 -0.000159399 14 6 0.007977847 0.000050860 -0.002809596 15 1 0.000513297 -0.000004759 -0.000159248 16 1 0.000631889 -0.000007102 -0.000226497 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977847 RMS 0.002283414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65761 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592482 1.494059 0.606967 2 1 0 -0.052534 1.096849 1.456340 3 1 0 -0.560723 2.571715 0.548174 4 6 0 -1.254100 0.732339 -0.271132 5 1 0 -1.816321 1.188937 -1.090280 6 6 0 -1.252907 -0.734225 -0.271239 7 1 0 -1.814277 -1.191617 -1.090528 8 6 0 -0.590172 -1.494996 0.606841 9 1 0 -0.050985 -1.097029 1.456343 10 1 0 -0.556658 -2.572591 0.547901 11 6 0 1.752331 0.665905 -0.352579 12 1 0 2.113907 1.263983 0.472164 13 1 0 1.403954 1.258462 -1.188092 14 6 0 1.753512 -0.663221 -0.352234 15 1 0 1.406215 -1.256829 -1.187451 16 1 0 2.116131 -1.260227 0.472828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337540 2.135600 2.129633 0.000000 5 H 2.114599 3.099145 2.484579 1.093425 0.000000 6 C 2.484483 2.788952 3.475600 1.466564 2.164906 7 H 3.403986 3.850630 4.291784 2.164905 2.380555 8 C 2.989056 2.779993 4.067241 2.484483 3.403991 9 H 2.780000 2.193879 3.813698 2.788951 3.850629 10 H 4.067237 3.813685 5.144308 3.475601 4.291792 11 C 2.665467 2.591417 3.129487 3.008267 3.681446 12 H 2.719495 2.385373 2.978186 3.489786 4.230078 13 H 2.695088 3.023326 2.932441 2.860572 3.222511 14 C 3.328305 3.103319 4.078141 3.316609 4.088877 15 H 3.844751 3.828496 4.641012 3.445824 4.046722 16 H 3.865316 3.350554 4.674934 3.985255 4.889366 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135599 3.099145 1.082014 0.000000 10 H 2.129634 2.484581 1.079726 1.805064 0.000000 11 C 3.316389 4.088477 3.328257 3.103560 4.078007 12 H 3.985088 4.889029 3.865508 3.351082 4.675142 13 H 3.445335 4.045913 3.844457 3.828606 4.640542 14 C 3.008348 3.681493 2.665432 2.591399 3.129348 15 H 2.860680 3.222610 2.694767 3.023015 2.931816 16 H 3.490091 4.230472 2.719771 2.385441 2.978546 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510594 3.0763788 2.0731128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068706004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790416670592E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.005509643 0.001307550 0.002098616 2 1 -0.000334770 0.000191741 0.000124625 3 1 -0.000799921 0.000097238 0.000290698 4 6 -0.001369980 0.000090289 0.000299859 5 1 -0.000064217 -0.000048954 -0.000045247 6 6 -0.001370500 -0.000092445 0.000300351 7 1 -0.000064438 0.000048849 -0.000045123 8 6 -0.005508236 -0.001316606 0.002098343 9 1 -0.000334436 -0.000192292 0.000124553 10 1 -0.000799895 -0.000098556 0.000290667 11 6 0.007034630 -0.000022531 -0.002425273 12 1 0.000580689 0.000005463 -0.000202570 13 1 0.000462650 0.000003687 -0.000141086 14 6 0.007034691 0.000034003 -0.002424902 15 1 0.000462543 -0.000002966 -0.000140958 16 1 0.000580833 -0.000004471 -0.000202553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034691 RMS 0.001993082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91891 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607089 1.497303 0.612569 2 1 0 -0.063371 1.102525 1.460428 3 1 0 -0.585381 2.575418 0.557089 4 6 0 -1.258040 0.732523 -0.270344 5 1 0 -1.818505 1.187487 -1.091881 6 6 0 -1.256849 -0.734415 -0.270449 7 1 0 -1.816467 -1.190170 -1.092125 8 6 0 -0.604776 -1.498263 0.612442 9 1 0 -0.061812 -1.102723 1.460429 10 1 0 -0.581313 -2.576334 0.556815 11 6 0 1.771248 0.665789 -0.359011 12 1 0 2.132501 1.264121 0.465624 13 1 0 1.418626 1.258647 -1.192475 14 6 0 1.772429 -0.663074 -0.358665 15 1 0 1.420884 -1.256992 -1.191830 16 1 0 2.134730 -1.260332 0.466288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135347 2.129173 0.000000 5 H 2.113921 3.098708 2.483153 1.093634 0.000000 6 C 2.486457 2.791894 3.477165 1.466938 2.164235 7 H 3.404568 3.852962 4.291285 2.164234 2.377657 8 C 2.995567 2.788602 4.074103 2.486457 3.404571 9 H 2.788607 2.205249 3.823463 2.791893 3.852962 10 H 4.074100 3.823452 5.151753 3.477166 4.291292 11 C 2.700346 2.620482 3.168536 3.031320 3.700755 12 H 2.753421 2.416114 3.019064 3.509988 4.247605 13 H 2.723722 3.042793 2.968316 2.879527 3.239475 14 C 3.357474 3.129952 4.109221 3.337549 4.105726 15 H 3.867127 3.847702 4.665960 3.461783 4.059446 16 H 3.891468 3.376842 4.703214 4.003122 4.903853 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135346 3.098708 1.081825 0.000000 10 H 2.129174 2.483155 1.079760 1.804973 0.000000 11 C 3.337332 4.105330 3.357429 3.130193 4.109092 12 H 4.002955 4.903516 3.891659 3.377366 4.703424 13 H 3.461300 4.058645 3.866838 3.847814 4.665496 14 C 3.031402 3.700806 2.700313 2.620464 3.168401 15 H 2.879632 3.239575 2.723400 3.042477 2.967695 16 H 3.510296 4.248003 2.753700 2.416186 3.019428 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363734 3.0230400 2.0476304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794343709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779889207231E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=2.12D-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 -0.004727972 0.000976296 0.001771788 2 1 -0.000314885 0.000148114 0.000122503 3 1 -0.000658846 0.000067888 0.000235936 4 6 -0.001355459 0.000065677 0.000288201 5 1 -0.000060185 -0.000037782 -0.000038143 6 6 -0.001355882 -0.000067808 0.000288574 7 1 -0.000060359 0.000037688 -0.000038047 8 6 -0.004727013 -0.000984072 0.001771568 9 1 -0.000314630 -0.000148634 0.000122442 10 1 -0.000658852 -0.000068971 0.000235917 11 6 0.006175806 -0.000012134 -0.002078406 12 1 0.000528516 0.000003470 -0.000179542 13 1 0.000412667 0.000002291 -0.000122663 14 6 0.006175881 0.000022197 -0.002078055 15 1 0.000412589 -0.000001651 -0.000122554 16 1 0.000528623 -0.000002567 -0.000179517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175881 RMS 0.001731673 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18021 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621506 1.500048 0.618023 2 1 0 -0.075064 1.107485 1.464948 3 1 0 -0.608659 2.578483 0.565425 4 6 0 -1.262519 0.732667 -0.269479 5 1 0 -1.820892 1.186223 -1.093459 6 6 0 -1.261329 -0.734566 -0.269583 7 1 0 -1.818860 -1.188910 -1.093700 8 6 0 -0.619190 -1.501032 0.617895 9 1 0 -0.073496 -1.107702 1.464947 10 1 0 -0.604591 -2.579438 0.565150 11 6 0 1.790384 0.665695 -0.365352 12 1 0 2.151948 1.264212 0.458962 13 1 0 1.433651 1.258809 -1.196838 14 6 0 1.791565 -0.662949 -0.365005 15 1 0 1.435905 -1.257131 -1.196189 16 1 0 2.154180 -1.260390 0.459627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336948 2.135129 2.128764 0.000000 5 H 2.113335 3.098317 2.481893 1.093818 0.000000 6 C 2.488115 2.794454 3.478435 1.467233 2.163635 7 H 3.405018 3.854988 4.290749 2.163634 2.375134 8 C 3.001081 2.796057 4.079866 2.488115 3.405020 9 H 2.796061 2.215188 3.831906 2.794453 3.854988 10 H 4.079863 3.831897 5.157922 3.478435 4.290755 11 C 2.735029 2.650486 3.206324 3.055142 3.720539 12 H 2.788004 2.448705 3.059345 3.531536 4.266093 13 H 2.752378 3.063369 3.003022 2.899336 3.256993 14 C 3.386416 3.157130 4.139282 3.359211 4.123098 15 H 3.889260 3.867310 4.689932 3.478445 4.072747 16 H 3.917849 3.403973 4.730900 4.022151 4.919268 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135128 3.098316 1.081660 0.000000 10 H 2.128764 2.481895 1.079793 1.804910 0.000000 11 C 3.358996 4.122705 3.386374 3.157370 4.139157 12 H 4.021983 4.918931 3.918041 3.404495 4.731112 13 H 3.477968 4.071952 3.888976 3.867424 4.689474 14 C 3.055224 3.720592 2.734999 2.650469 3.206194 15 H 2.899439 3.257093 2.752055 3.063049 3.002405 16 H 3.531847 4.266495 2.788287 2.448780 3.059712 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124430 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524603 3.099904 1.080945 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234553 2.9700353 2.0223904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557146446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770770680962E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004028536 0.000697754 0.001485243 2 1 -0.000291230 0.000108864 0.000116440 3 1 -0.000534886 0.000045401 0.000190195 4 6 -0.001328401 0.000047502 0.000270103 5 1 -0.000057355 -0.000027961 -0.000031361 6 6 -0.001328743 -0.000049589 0.000270381 7 1 -0.000057489 0.000027874 -0.000031289 8 6 -0.004027948 -0.000704387 0.001485070 9 1 -0.000291049 -0.000109349 0.000116391 10 1 -0.000534914 -0.000046278 0.000190183 11 6 0.005398629 -0.000005182 -0.001768196 12 1 0.000476854 0.000002038 -0.000157917 13 1 0.000364746 0.000001243 -0.000104795 14 6 0.005398698 0.000013971 -0.001767860 15 1 0.000364691 -0.000000679 -0.000104703 16 1 0.000476933 -0.000001224 -0.000157887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398698 RMS 0.001498222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44150 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635697 1.502271 0.623315 2 1 0 -0.087505 1.111607 1.469809 3 1 0 -0.630438 2.580920 0.573214 4 6 0 -1.267575 0.732778 -0.268547 5 1 0 -1.823563 1.185172 -1.094984 6 6 0 -1.266386 -0.734685 -0.268651 7 1 0 -1.821535 -1.187862 -1.095221 8 6 0 -0.633380 -1.503279 0.623187 9 1 0 -0.085930 -1.111846 1.469806 10 1 0 -0.626370 -2.581911 0.572939 11 6 0 1.809742 0.665619 -0.371583 12 1 0 2.172208 1.264265 0.452204 13 1 0 1.448961 1.258951 -1.201129 14 6 0 1.810923 -0.662842 -0.371235 15 1 0 1.451214 -1.257249 -1.200476 16 1 0 2.174443 -1.260408 0.452870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128411 0.000000 5 H 2.112848 3.097979 2.480835 1.093974 0.000000 6 C 2.489447 2.796569 3.479426 1.467464 2.163128 7 H 3.405348 3.856657 4.290234 2.163127 2.373034 8 C 3.005551 2.802209 4.084505 2.489446 3.405350 9 H 2.802213 2.223453 3.838865 2.796568 3.856657 10 H 4.084503 3.838858 5.162833 3.479426 4.290238 11 C 2.769473 2.681264 3.242761 3.079773 3.740875 12 H 2.823164 2.482967 3.098879 3.554443 4.285583 13 H 2.780936 3.084858 3.036413 2.919955 3.275076 14 C 3.415084 3.184673 4.168240 3.381634 4.141069 15 H 3.911057 3.887102 4.712833 3.495785 4.086650 16 H 3.944406 3.431768 4.757904 4.042366 4.935662 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134938 3.097978 1.081520 0.000000 10 H 2.128412 2.480837 1.079825 1.804865 0.000000 11 C 3.381421 4.140679 3.415045 3.184913 4.168119 12 H 4.042197 4.935325 3.944598 3.432288 4.758117 13 H 3.495313 4.085861 3.910778 3.887218 4.712381 14 C 3.079857 3.740930 2.769445 2.681248 3.242636 15 H 2.920055 3.275176 2.780613 3.084536 3.035801 16 H 3.554755 4.285988 2.823449 2.483046 3.099249 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123493 2.9174266 1.9974129 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362909913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762905353237E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.003409476 0.000471096 0.001235935 2 1 -0.000264587 0.000075252 0.000107081 3 1 -0.000429173 0.000028622 0.000152894 4 6 -0.001287460 0.000033976 0.000247648 5 1 -0.000055861 -0.000019654 -0.000024700 6 6 -0.001287736 -0.000035998 0.000247850 7 1 -0.000055961 0.000019572 -0.000024647 8 6 -0.003409185 -0.000476714 0.001235802 9 1 -0.000264468 -0.000075694 0.000107044 10 1 -0.000429213 -0.000029326 0.000152886 11 6 0.004699809 -0.000000611 -0.001493152 12 1 0.000427027 0.000001020 -0.000138046 13 1 0.000319680 0.000000437 -0.000087911 14 6 0.004699878 0.000008256 -0.001492838 15 1 0.000319643 0.000000056 -0.000087833 16 1 0.000427085 -0.000000290 -0.000138014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699878 RMS 0.001291392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70280 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649627 1.503966 0.628428 2 1 0 -0.100536 1.114819 1.474890 3 1 0 -0.650680 2.582754 0.580509 4 6 0 -1.273235 0.732864 -0.267558 5 1 0 -1.826621 1.184346 -1.096402 6 6 0 -1.272048 -0.734780 -0.267661 7 1 0 -1.824598 -1.187040 -1.096637 8 6 0 -0.647309 -1.504996 0.628299 9 1 0 -0.098957 -1.115079 1.474886 10 1 0 -0.646614 -2.583778 0.580234 11 6 0 1.829313 0.665558 -0.377683 12 1 0 2.193247 1.264287 0.445371 13 1 0 1.464484 1.259076 -1.205292 14 6 0 1.830495 -0.662750 -0.377333 15 1 0 1.466734 -1.257351 -1.204635 16 1 0 2.195486 -1.260395 0.446039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128118 0.000000 5 H 2.112465 3.097700 2.480003 1.094099 0.000000 6 C 2.490454 2.798203 3.480161 1.467644 2.162731 7 H 3.405572 3.857940 4.289785 2.162731 2.371387 8 C 3.008963 2.806975 4.088031 2.490454 3.405574 9 H 2.806978 2.229899 3.844253 2.798202 3.857940 10 H 4.088029 3.844247 5.166534 3.480161 4.289788 11 C 2.803629 2.712597 3.277826 3.105232 3.761855 12 H 2.858827 2.518669 3.137601 3.578712 4.306134 13 H 2.809264 3.107004 3.068408 2.941317 3.293753 14 C 3.443431 3.212376 4.196068 3.404839 4.159726 15 H 3.932426 3.906838 4.734616 3.513758 4.101193 16 H 3.971099 3.460043 4.784197 4.063783 4.953102 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134769 3.097700 1.081404 0.000000 10 H 2.128119 2.480004 1.079852 1.804829 0.000000 11 C 3.404628 4.159337 3.443395 3.212617 4.195951 12 H 4.063613 4.952764 3.971292 3.460561 4.784413 13 H 3.513291 4.100408 3.932152 3.906957 4.734169 14 C 3.105316 3.761912 2.803603 2.712582 3.277705 15 H 2.941416 3.293854 2.808942 3.106680 3.067801 16 H 3.579026 4.306542 2.859114 2.518751 3.137974 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804386 0.000000 14 C 1.328308 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516428 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030621 2.8652991 1.9727144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216870400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756144729993E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-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 -0.002867737 0.000294435 0.001020338 2 1 -0.000235963 0.000048037 0.000095284 3 1 -0.000341474 0.000016465 0.000122922 4 6 -0.001232744 0.000023858 0.000223326 5 1 -0.000055546 -0.000012953 -0.000018198 6 6 -0.001232963 -0.000025792 0.000223466 7 1 -0.000055617 0.000012872 -0.000018161 8 6 -0.002867673 -0.000299164 0.001020236 9 1 -0.000235894 -0.000048433 0.000095258 10 1 -0.000341519 -0.000017025 0.000122916 11 6 0.004075572 0.000002361 -0.001251476 12 1 0.000380047 0.000000284 -0.000120169 13 1 0.000277905 -0.000000213 -0.000072243 14 6 0.004075639 0.000004263 -0.001251185 15 1 0.000277880 0.000000640 -0.000072177 16 1 0.000380088 0.000000365 -0.000120138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075639 RMS 0.001109498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96409 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663264 1.505151 0.633337 2 1 0 -0.113960 1.117109 1.480049 3 1 0 -0.669425 2.584030 0.587362 4 6 0 -1.279513 0.732928 -0.266517 5 1 0 -1.830190 1.183746 -1.097647 6 6 0 -1.278326 -0.734854 -0.266619 7 1 0 -1.828170 -1.186446 -1.097880 8 6 0 -0.660946 -1.506204 0.633208 9 1 0 -0.112378 -1.117391 1.480044 10 1 0 -0.665360 -2.585085 0.587086 11 6 0 1.849084 0.665510 -0.383626 12 1 0 2.215047 1.264288 0.438477 13 1 0 1.480130 1.259187 -1.209265 14 6 0 1.850266 -0.662669 -0.383274 15 1 0 1.482379 -1.257438 -1.208604 16 1 0 2.217288 -1.260359 0.439147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112184 3.097484 2.479400 1.094194 0.000000 6 C 2.491153 2.799351 3.480666 1.467783 2.162450 7 H 3.405703 3.858834 4.289431 2.162450 2.370193 8 C 3.011356 2.810357 4.090500 2.491153 3.405705 9 H 2.810359 2.234501 3.848078 2.799350 3.858835 10 H 4.090499 3.848073 5.169117 3.480666 4.289434 11 C 2.837447 2.744225 3.311560 3.131514 3.783577 12 H 2.894936 2.555544 3.175542 3.604345 4.327829 13 H 2.837220 3.129492 3.098978 2.963334 3.313060 14 C 3.471423 3.240026 4.222799 3.428825 4.179154 15 H 3.953281 3.926274 4.755274 3.532298 4.116406 16 H 3.997916 3.488631 4.809824 4.086412 4.971665 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336348 2.112184 0.000000 9 H 2.134619 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079875 1.804796 0.000000 11 C 3.428616 4.178768 3.471389 3.240267 4.222687 12 H 4.086243 4.971327 3.998109 3.489149 4.810042 13 H 3.531835 4.115626 3.953011 3.926396 4.754833 14 C 3.131599 3.783635 2.837424 2.744212 3.311444 15 H 2.963431 3.313161 2.836899 3.129168 3.098377 16 H 3.604660 4.328238 2.895225 2.555630 3.175917 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955480 2.8137543 1.9483020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0122862562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750350546015E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-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 -0.002398885 0.000164318 0.000834667 2 1 -0.000206511 0.000027418 0.000082060 3 1 -0.000270441 0.000008002 0.000098872 4 6 -0.001165824 0.000016272 0.000199577 5 1 -0.000056045 -0.000007845 -0.000012040 6 6 -0.001165993 -0.000018101 0.000199668 7 1 -0.000056093 0.000007765 -0.000012017 8 6 -0.002398980 -0.000168278 0.000834592 9 1 -0.000206483 -0.000027767 0.000082044 10 1 -0.000270486 -0.000008445 0.000098867 11 6 0.003521612 0.000004313 -0.001041024 12 1 0.000336629 -0.000000281 -0.000104437 13 1 0.000239590 -0.000000778 -0.000057860 14 6 0.003521677 0.000001406 -0.001040758 15 1 0.000239575 0.000001145 -0.000057804 16 1 0.000336658 0.000000855 -0.000104406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521677 RMS 0.000950560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279812 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22538 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676581 1.505875 0.638011 2 1 0 -0.127554 1.118536 1.485133 3 1 0 -0.686779 2.584815 0.593809 4 6 0 -1.286406 0.732976 -0.265420 5 1 0 -1.834400 1.183358 -1.098644 6 6 0 -1.285220 -0.734913 -0.265522 7 1 0 -1.832383 -1.186064 -1.098876 8 6 0 -0.674264 -1.506950 0.637881 9 1 0 -0.125970 -1.118842 1.485126 10 1 0 -0.682717 -2.585900 0.593532 11 6 0 1.869037 0.665471 -0.389387 12 1 0 2.237608 1.264272 0.431527 13 1 0 1.495793 1.259285 -1.212978 14 6 0 1.870219 -0.662597 -0.389034 15 1 0 1.498041 -1.257513 -1.212314 16 1 0 2.239852 -1.260304 0.432200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491575 2.800046 3.480974 1.467890 2.162280 7 H 3.405758 3.859368 4.289186 2.162280 2.369423 8 C 3.012826 2.812455 4.092022 2.491574 3.405759 9 H 2.812457 2.237379 3.850459 2.800045 3.859368 10 H 4.092021 3.850455 5.170717 3.480974 4.289188 11 C 2.870888 2.775872 3.344063 3.158598 3.806140 12 H 2.931468 2.593322 3.212820 3.631347 4.350773 13 H 2.864642 3.151963 3.128120 2.985883 3.333020 14 C 3.499040 3.267420 4.248519 3.453576 4.199441 15 H 3.973537 3.945173 4.774830 3.551310 4.132304 16 H 4.024883 3.517408 4.834897 4.110271 4.991442 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453369 4.199055 3.499010 3.267664 4.248410 12 H 4.110102 4.991103 4.025078 3.517927 4.835118 13 H 3.550850 4.131526 3.973272 3.945298 4.774394 14 C 3.158683 3.806200 2.870867 2.775862 3.343951 15 H 2.985979 3.333122 2.864324 3.151639 3.127523 16 H 3.631663 4.351183 2.931758 2.593411 3.213197 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897010 2.7629002 1.9241675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082630048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745396739940E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.32D-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 -0.001997147 0.000075475 0.000675216 2 1 -0.000177390 0.000013029 0.000068425 3 1 -0.000213972 0.000002474 0.000079330 4 6 -0.001089450 0.000010598 0.000178282 5 1 -0.000056911 -0.000004216 -0.000006457 6 6 -0.001089572 -0.000012307 0.000178330 7 1 -0.000056938 0.000004134 -0.000006445 8 6 -0.001997343 -0.000078774 0.000675164 9 1 -0.000177392 -0.000013329 0.000068418 10 1 -0.000214016 -0.000002825 0.000079324 11 6 0.003033090 0.000005669 -0.000859328 12 1 0.000297207 -0.000000777 -0.000090929 13 1 0.000204733 -0.000001323 -0.000044695 14 6 0.003033151 -0.000000749 -0.000859088 15 1 0.000204723 0.000001637 -0.000044647 16 1 0.000297227 0.000001283 -0.000090900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033151 RMS 0.000812406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48668 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689557 1.506213 0.642413 2 1 0 -0.141088 1.119229 1.489987 3 1 0 -0.702890 2.585199 0.599851 4 6 0 -1.293903 0.733012 -0.264257 5 1 0 -1.839382 1.183149 -1.099315 6 6 0 -1.292718 -0.734960 -0.264358 7 1 0 -1.837367 -1.185862 -1.099546 8 6 0 -0.687242 -1.507310 0.642283 9 1 0 -0.139505 -1.119558 1.489980 10 1 0 -0.698831 -2.586310 0.599574 11 6 0 1.889153 0.665440 -0.394939 12 1 0 2.260967 1.264246 0.424510 13 1 0 1.511343 1.259372 -1.216348 14 6 0 1.890336 -0.662534 -0.394584 15 1 0 1.513590 -1.257576 -1.215680 16 1 0 2.263212 -1.260238 0.425185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405753 3.859597 4.289043 2.162207 2.369012 8 C 3.013524 2.813467 4.092759 2.491765 3.405754 9 H 2.813468 2.238788 3.851617 2.800357 3.859598 10 H 4.092758 3.851614 5.171510 3.481122 4.289045 11 C 2.903919 2.807267 3.375466 3.186455 3.829641 12 H 2.968438 2.631756 3.249633 3.659742 4.375099 13 H 2.891346 3.174022 3.155824 3.008810 3.353635 14 C 3.526283 3.294385 4.273347 3.479068 4.220662 15 H 3.993106 3.963306 4.793314 3.570667 4.148868 16 H 4.052073 3.546312 4.859595 4.135390 5.012537 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478816 1.079907 1.804724 0.000000 11 C 3.478862 4.220278 3.526256 3.294631 4.273242 12 H 4.135220 5.012197 4.052269 3.546832 4.859818 13 H 3.570211 4.148092 3.992845 3.963435 4.792881 14 C 3.186540 3.829701 2.903902 2.807260 3.375359 15 H 3.008905 3.353735 2.891030 3.173700 3.155232 16 H 3.660059 4.375510 2.968730 2.631850 3.250012 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853598 2.7128423 1.9002877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4095641243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741170287465E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-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 -0.001655737 0.000020927 0.000538678 2 1 -0.000149598 0.000004020 0.000055239 3 1 -0.000169627 -0.000000752 0.000063120 4 6 -0.001007051 0.000006333 0.000160382 5 1 -0.000057726 -0.000001853 -0.000001625 6 6 -0.001007132 -0.000007912 0.000160397 7 1 -0.000057738 0.000001770 -0.000001621 8 6 -0.001655985 -0.000023663 0.000538643 9 1 -0.000149618 -0.000004274 0.000055237 10 1 -0.000169666 0.000000472 0.000063114 11 6 0.002604761 0.000006760 -0.000703670 12 1 0.000261930 -0.000001301 -0.000079682 13 1 0.000173215 -0.000001925 -0.000032572 14 6 0.002604819 -0.000002539 -0.000703454 15 1 0.000173210 0.000002190 -0.000032532 16 1 0.000261943 0.000001746 -0.000079654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604819 RMS 0.000692823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261766 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74797 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702178 1.506262 0.646497 2 1 0 -0.154337 1.119365 1.494466 3 1 0 -0.717923 2.585284 0.605456 4 6 0 -1.301991 0.733037 -0.263007 5 1 0 -1.845262 1.183078 -1.099585 6 6 0 -1.300807 -0.734998 -0.263109 7 1 0 -1.843246 -1.185799 -1.099816 8 6 0 -0.699865 -1.507379 0.646367 9 1 0 -0.152757 -1.119716 1.494460 10 1 0 -0.713866 -2.586420 0.605178 11 6 0 1.909415 0.665416 -0.400255 12 1 0 2.285199 1.264214 0.417395 13 1 0 1.526613 1.259448 -1.219272 14 6 0 1.910597 -0.662477 -0.399899 15 1 0 1.528860 -1.257629 -1.218600 16 1 0 2.287446 -1.260165 0.418072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127482 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491783 2.800379 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288983 2.162207 2.368878 8 C 3.013642 2.813656 4.092907 2.491783 3.405707 9 H 2.813657 2.239082 3.851852 2.800379 3.859598 10 H 4.092906 3.851850 5.171705 3.481153 4.288984 11 C 2.936517 2.838153 3.405914 3.215049 3.854171 12 H 3.005911 2.670656 3.286234 3.689584 4.400968 13 H 2.917109 3.195245 3.182045 3.031922 3.374862 14 C 3.553163 3.320773 4.297419 3.505271 4.242889 15 H 4.011884 3.980450 4.810737 3.590213 4.166043 16 H 4.079602 3.575345 4.884141 4.161825 5.035076 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505067 4.242505 3.553139 3.321023 4.297317 12 H 4.161655 5.034735 4.079799 3.575867 4.884366 13 H 3.589759 4.165268 4.011627 3.980584 4.810308 14 C 3.215134 3.854231 2.936502 2.838150 3.405811 15 H 3.032016 3.374962 2.916795 3.194926 3.181458 16 H 3.689901 4.401379 3.006203 2.670754 3.286615 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327893 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823276 2.6636784 1.8766287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1159691611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737570979921E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-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 -0.001367345 -0.000007442 0.000422280 2 1 -0.000123876 -0.000000787 0.000043096 3 1 -0.000134977 -0.000002258 0.000049442 4 6 -0.000922196 0.000003121 0.000145861 5 1 -0.000058192 -0.000000484 0.000002372 6 6 -0.000922240 -0.000004568 0.000145848 7 1 -0.000058192 0.000000400 0.000002369 8 6 -0.001367609 0.000005183 0.000422260 9 1 -0.000123907 0.000000576 0.000043100 10 1 -0.000135011 0.000002035 0.000049435 11 6 0.002231109 0.000007856 -0.000571197 12 1 0.000230735 -0.000001965 -0.000070735 13 1 0.000144900 -0.000002672 -0.000021225 14 6 0.002231162 -0.000004245 -0.000571004 15 1 0.000144896 0.000002895 -0.000021190 16 1 0.000230742 0.000002356 -0.000070710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231162 RMS 0.000589677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394396 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00927 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714426 1.506123 0.650216 2 1 0 -0.167089 1.119142 1.498434 3 1 0 -0.732031 2.585176 0.610561 4 6 0 -1.310655 0.733055 -0.261647 5 1 0 -1.852156 1.183096 -1.099383 6 6 0 -1.309471 -0.735029 -0.261749 7 1 0 -1.850139 -1.185828 -1.099615 8 6 0 -0.712116 -1.507261 0.650086 9 1 0 -0.165513 -1.119514 1.498428 10 1 0 -0.727978 -2.586335 0.610283 11 6 0 1.929803 0.665398 -0.405306 12 1 0 2.310428 1.264180 0.410128 13 1 0 1.541396 1.259513 -1.221620 14 6 0 1.930986 -0.662426 -0.404948 15 1 0 1.543643 -1.257672 -1.220945 16 1 0 2.312676 -1.260088 0.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478793 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 H 3.405635 3.859456 4.288979 2.162254 2.368925 8 C 3.013385 2.813314 4.092676 2.491690 3.405636 9 H 2.813315 2.238657 3.851491 2.800219 3.859456 10 H 4.092675 3.851489 5.171512 3.481109 4.288980 11 C 2.968652 2.868286 3.435534 3.244346 3.879815 12 H 3.043997 2.709896 3.322914 3.720970 4.428577 13 H 2.941653 3.215170 3.206671 3.054979 3.396612 14 C 3.579690 3.346456 4.320860 3.532157 4.266187 15 H 4.029725 3.996357 4.827068 3.609745 4.183727 16 H 4.107626 3.604566 4.908788 4.189671 5.059214 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.531954 4.265802 3.579669 3.346710 4.320762 12 H 4.189501 5.058871 4.107825 3.605091 4.909016 13 H 3.609292 4.182952 4.029471 3.996495 4.826642 14 C 3.244432 3.879874 2.968641 2.868289 3.435435 15 H 3.055072 3.396710 2.941342 3.214855 3.206088 16 H 3.721286 4.428987 3.044292 2.710000 3.323296 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804047 2.6154972 1.8531566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8272260627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734510447809E-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 -0.001124710 -0.000017991 0.000323760 2 1 -0.000100680 -0.000002686 0.000032299 3 1 -0.000107850 -0.000002603 0.000037850 4 6 -0.000838125 0.000000716 0.000133980 5 1 -0.000058147 0.000000181 0.000005555 6 6 -0.000838138 -0.000002030 0.000133946 7 1 -0.000058135 -0.000000266 0.000005546 8 6 -0.001124966 0.000016133 0.000323750 9 1 -0.000100719 0.000002514 0.000032309 10 1 -0.000107877 0.000002423 0.000037843 11 6 0.001906625 0.000009236 -0.000459064 12 1 0.000203357 -0.000002915 -0.000064190 13 1 0.000119666 -0.000003696 -0.000010276 14 6 0.001906678 -0.000006154 -0.000458893 15 1 0.000119662 0.000003881 -0.000010247 16 1 0.000203359 0.000003256 -0.000064168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906678 RMS 0.000501017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829873 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27056 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726279 1.505891 0.653516 2 1 0 -0.179141 1.118742 1.501759 3 1 0 -0.745342 2.584970 0.615096 4 6 0 -1.319884 0.733066 -0.260154 5 1 0 -1.860177 1.183161 -1.098645 6 6 0 -1.318700 -0.735055 -0.260256 7 1 0 -1.858158 -1.185904 -1.098879 8 6 0 -0.723971 -1.507049 0.653386 9 1 0 -0.177571 -1.119135 1.501756 10 1 0 -0.741291 -2.586152 0.614816 11 6 0 1.950294 0.665384 -0.410057 12 1 0 2.336830 1.264146 0.402627 13 1 0 1.555424 1.259567 -1.223226 14 6 0 1.951477 -0.662379 -0.409698 15 1 0 1.557671 -1.257705 -1.222546 16 1 0 2.339080 -1.260010 0.403310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162324 7 H 3.405554 3.859250 4.289005 2.162324 2.369065 8 C 3.012941 2.812713 4.092254 2.491542 3.405554 9 H 2.812713 2.237878 3.850835 2.799974 3.859250 10 H 4.092253 3.850833 5.171123 3.481027 4.289005 11 C 3.000280 2.897425 3.464419 3.274311 3.906652 12 H 3.082860 2.749427 3.359985 3.754049 4.458165 13 H 2.964626 3.233279 3.229496 3.077679 3.418726 14 C 3.605856 3.371290 4.343767 3.559696 4.290614 15 H 4.046418 4.010718 4.842205 3.629007 4.201769 16 H 4.136332 3.634073 4.933800 4.219070 5.085146 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804599 0.000000 11 C 3.559493 4.290227 3.605838 3.371549 4.343671 12 H 4.218900 5.084800 4.136533 3.634601 4.934030 13 H 3.628556 4.200992 4.046168 4.010863 4.841782 14 C 3.274397 3.906709 3.000273 2.897434 3.464323 15 H 3.077771 3.418822 2.964319 3.232969 3.228916 16 H 3.754364 4.458573 3.083155 2.749538 3.360368 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794265 2.5683836 1.8298499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432347391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731910829199E-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 -0.000921078 -0.000018270 0.000241140 2 1 -0.000080221 -0.000002876 0.000022898 3 1 -0.000086454 -0.000002291 0.000028133 4 6 -0.000757455 -0.000001025 0.000123758 5 1 -0.000057539 0.000000407 0.000008039 6 6 -0.000757438 -0.000000163 0.000123703 7 1 -0.000057517 -0.000000492 0.000008022 8 6 -0.000921317 0.000016750 0.000241142 9 1 -0.000080266 0.000002738 0.000022914 10 1 -0.000086474 0.000002147 0.000028125 11 6 0.001626030 0.000011242 -0.000364554 12 1 0.000179366 -0.000004361 -0.000060280 13 1 0.000097461 -0.000005193 0.000000800 14 6 0.001626081 -0.000008618 -0.000364403 15 1 0.000097455 0.000005347 0.000000825 16 1 0.000179364 0.000004658 -0.000060261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626081 RMS 0.000425101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980886 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53184 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737700 1.505638 0.656343 2 1 0 -0.190293 1.118306 1.504312 3 1 0 -0.757936 2.584739 0.618993 4 6 0 -1.329673 0.733073 -0.258512 5 1 0 -1.869435 1.183238 -1.097306 6 6 0 -1.328488 -0.735077 -0.258615 7 1 0 -1.867413 -1.185994 -1.097544 8 6 0 -0.735395 -1.506814 0.656213 9 1 0 -0.188730 -1.118719 1.504311 10 1 0 -0.753889 -2.585941 0.618711 11 6 0 1.970855 0.665375 -0.414468 12 1 0 2.364644 1.264117 0.394769 13 1 0 1.568359 1.259609 -1.223872 14 6 0 1.972039 -0.662337 -0.414106 15 1 0 1.570606 -1.257727 -1.223189 16 1 0 2.366894 -1.259934 0.395456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799719 3.480934 1.468150 2.162396 7 H 3.405474 3.859039 4.289040 2.162396 2.369233 8 C 3.012453 2.812057 4.091785 2.491381 3.405474 9 H 2.812058 2.237026 3.850115 2.799719 3.859040 10 H 4.091784 3.850114 5.170682 3.480934 4.289041 11 C 3.031328 2.925307 3.492607 3.304904 3.934753 12 H 3.122706 2.789273 3.397768 3.789031 4.490017 13 H 2.985573 3.248971 3.250196 3.099637 3.440971 14 C 3.631620 3.395099 4.366183 3.587851 4.316228 15 H 4.061663 4.023128 4.855954 3.647671 4.219957 16 H 4.165928 3.663986 4.959440 4.250219 5.113112 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478975 1.079937 1.804559 0.000000 11 C 3.587649 4.315838 3.631605 3.395366 4.366090 12 H 4.250048 5.112763 4.166132 3.664520 4.959671 13 H 3.647221 4.219178 4.061416 4.023281 4.855533 14 C 3.304988 3.934805 3.031324 2.925326 3.492513 15 H 3.099728 3.441062 2.985270 3.248668 3.249619 16 H 3.789345 4.490420 3.123003 2.789393 3.398150 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792958 2.5224266 1.8067118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2642303890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703403057E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000750520 -0.000014160 0.000172498 2 1 -0.000062539 -0.000002280 0.000014759 3 1 -0.000069398 -0.000001732 0.000020159 4 6 -0.000682027 -0.000002129 0.000114401 5 1 -0.000056387 0.000000393 0.000010007 6 6 -0.000681970 0.000001060 0.000114321 7 1 -0.000056356 -0.000000477 0.000009983 8 6 -0.000750744 0.000012921 0.000172514 9 1 -0.000062587 0.000002173 0.000014781 10 1 -0.000069413 0.000001616 0.000020150 11 6 0.001384423 0.000014369 -0.000285158 12 1 0.000158156 -0.000006630 -0.000059475 13 1 0.000078374 -0.000007473 0.000012761 14 6 0.001384475 -0.000012139 -0.000285022 15 1 0.000078366 0.000007601 0.000012781 16 1 0.000158148 0.000006887 -0.000059459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384475 RMS 0.000360402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006567273 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79312 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748637 1.505406 0.658642 2 1 0 -0.200339 1.117919 1.505954 3 1 0 -0.769851 2.584526 0.622200 4 6 0 -1.340020 0.733076 -0.256712 5 1 0 -1.880038 1.183306 -1.095308 6 6 0 -1.338834 -0.735096 -0.256817 7 1 0 -1.878009 -1.186078 -1.095551 8 6 0 -0.746336 -1.506600 0.658512 9 1 0 -0.198786 -1.118349 1.505958 10 1 0 -0.765805 -2.585748 0.621917 11 6 0 1.991437 0.665369 -0.418488 12 1 0 2.394167 1.264093 0.386386 13 1 0 1.579768 1.259637 -1.223276 14 6 0 1.992621 -0.662298 -0.418124 15 1 0 1.582016 -1.257739 -1.222588 16 1 0 2.396419 -1.259861 0.387076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858861 4.289073 2.162460 2.369385 8 C 3.012007 2.811471 4.091355 2.491234 3.405402 9 H 2.811472 2.236269 3.849472 2.799500 3.858862 10 H 4.091355 3.849471 5.170276 3.480848 4.289073 11 C 3.061678 2.951637 3.520072 3.336069 3.964172 12 H 3.163791 2.829534 3.436592 3.826187 4.524464 13 H 3.003912 3.261528 3.268306 3.120364 3.463014 14 C 3.656892 3.417649 4.388096 3.616575 4.343077 15 H 4.075039 4.033049 4.868010 3.665317 4.238009 16 H 4.196645 3.694439 4.985966 4.283367 5.143405 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616372 4.342682 3.656881 3.417926 4.388005 12 H 4.283196 5.143050 4.196850 3.694980 4.986199 13 H 3.664866 4.237223 4.074795 4.033211 4.867590 14 C 3.336152 3.964219 3.061679 2.951667 3.519980 15 H 3.120454 3.463098 3.003613 3.261235 3.267732 16 H 3.826499 4.524861 3.164090 2.829666 3.436974 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799999 2.4777333 1.7837779 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909278426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827317138E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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 -0.000608048 -0.000009479 0.000115816 2 1 -0.000047567 -0.000001474 0.000007630 3 1 -0.000055664 -0.000001196 0.000013770 4 6 -0.000612925 -0.000002546 0.000105562 5 1 -0.000054734 0.000000251 0.000011699 6 6 -0.000612836 0.000001588 0.000105460 7 1 -0.000054694 -0.000000333 0.000011667 8 6 -0.000608257 0.000008475 0.000115847 9 1 -0.000047617 0.000001393 0.000007661 10 1 -0.000055671 0.000001101 0.000013759 11 6 0.001177379 0.000019379 -0.000218608 12 1 0.000138882 -0.000010229 -0.000062616 13 1 0.000062731 -0.000011031 0.000026714 14 6 0.001177437 -0.000017486 -0.000218486 15 1 0.000062717 0.000011140 0.000026731 16 1 0.000138867 0.000010448 -0.000062605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177437 RMS 0.000305596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011462539 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05437 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759015 1.505213 0.660353 2 1 0 -0.209067 1.117613 1.506541 3 1 0 -0.781072 2.584350 0.624681 4 6 0 -1.350918 0.733076 -0.254759 5 1 0 -1.892085 1.183357 -1.092590 6 6 0 -1.349730 -0.735113 -0.254866 7 1 0 -1.890046 -1.186148 -1.092841 8 6 0 -0.756718 -1.506425 0.660224 9 1 0 -0.207526 -1.118059 1.506552 10 1 0 -0.777027 -2.585591 0.624396 11 6 0 2.011963 0.665366 -0.422056 12 1 0 2.425758 1.264077 0.377245 13 1 0 1.589115 1.259649 -1.221071 14 6 0 2.013148 -0.662262 -0.421691 15 1 0 1.591363 -1.257738 -1.220380 16 1 0 2.428011 -1.259793 0.377939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405340 3.858729 4.289098 2.162512 2.369506 8 C 3.011639 2.811005 4.091002 2.491110 3.405340 9 H 2.811005 2.235672 3.848958 2.799332 3.858729 10 H 4.091002 3.848958 5.169943 3.480777 4.289098 11 C 3.091161 2.976069 3.546717 3.367721 3.994938 12 H 3.206412 2.870377 3.476795 3.865834 4.561875 13 H 3.018903 3.270091 3.283203 3.139241 3.484406 14 C 3.681529 3.438643 4.409427 3.645788 4.371185 15 H 4.085992 4.039793 4.877944 3.681410 4.255548 16 H 4.228730 3.725584 5.013634 4.318812 5.176357 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645583 4.370782 3.681522 3.438934 4.409337 12 H 4.318638 5.175994 4.228938 3.726136 5.013867 13 H 3.680956 4.254753 4.085752 4.039968 4.877525 14 C 3.367802 3.994975 3.091166 2.976115 3.546628 15 H 3.139328 3.484480 3.018609 3.269811 3.282630 16 H 3.866143 4.562262 3.206713 2.870524 3.477175 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816082 2.4344456 1.7611208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246219590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228382405E-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 -0.000489583 -0.000006199 0.000068985 2 1 -0.000035193 -0.000000709 0.000001193 3 1 -0.000044523 -0.000000817 0.000008743 4 6 -0.000550634 -0.000002148 0.000097376 5 1 -0.000052612 0.000000013 0.000013390 6 6 -0.000550504 0.000001292 0.000097249 7 1 -0.000052563 -0.000000094 0.000013344 8 6 -0.000489785 0.000005387 0.000069033 9 1 -0.000035249 0.000000650 0.000001237 10 1 -0.000044524 0.000000741 0.000008729 11 6 0.001000990 0.000027432 -0.000162906 12 1 0.000120344 -0.000015947 -0.000071075 13 1 0.000051242 -0.000016632 0.000044277 14 6 0.001001059 -0.000025825 -0.000162796 15 1 0.000051217 0.000016733 0.000044287 16 1 0.000120318 0.000016124 -0.000071066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001059 RMS 0.000259596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020499216 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31561 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768739 1.505061 0.661412 2 1 0 -0.216254 1.117386 1.505918 3 1 0 -0.791547 2.584212 0.626405 4 6 0 -1.362347 0.733073 -0.252663 5 1 0 -1.905653 1.183390 -1.089097 6 6 0 -1.361156 -0.735128 -0.252773 7 1 0 -1.903598 -1.186201 -1.089360 8 6 0 -0.766446 -1.506289 0.661285 9 1 0 -0.214731 -1.117845 1.505940 10 1 0 -0.787501 -2.585470 0.626116 11 6 0 2.032322 0.665366 -0.425099 12 1 0 2.459805 1.264071 0.367038 13 1 0 1.595758 1.259643 -1.216793 14 6 0 2.033507 -0.662229 -0.424732 15 1 0 1.598006 -1.257722 -1.216097 16 1 0 2.462059 -1.259731 0.367735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480722 1.468202 2.162551 7 H 3.405290 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405290 9 H 2.810656 2.235231 3.848575 2.799215 3.858642 10 H 4.090727 3.848574 5.169684 3.480722 4.289117 11 C 3.119542 2.998208 3.572376 3.399720 4.027020 12 H 3.250882 2.912020 3.518712 3.908304 4.602615 13 H 3.029642 3.273650 3.294098 3.155504 3.504568 14 C 3.705326 3.457726 4.430034 3.675364 4.400531 15 H 4.093837 4.042530 4.885206 3.695289 4.272094 16 H 4.262438 3.757593 5.042694 4.356862 5.212303 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675156 4.400115 3.705323 3.458034 4.429943 12 H 4.356685 5.211930 4.262649 3.758160 5.042925 13 H 3.694832 4.271286 4.093600 4.042721 4.884786 14 C 3.399797 4.027043 3.119553 2.998275 3.572286 15 H 3.155588 3.504626 3.029354 3.273388 3.293525 16 H 3.908607 4.602987 3.251186 2.912189 3.519089 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081912 0.000000 16 H 2.125855 2.523803 3.099751 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842531 2.3927610 1.7388545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672592252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724857891047E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000391835 -0.000005033 0.000029934 2 1 -0.000025299 -0.000000019 -0.000004891 3 1 -0.000035472 -0.000000634 0.000004821 4 6 -0.000495214 -0.000000784 0.000090282 5 1 -0.000050037 -0.000000343 0.000015371 6 6 -0.000495043 0.000000025 0.000090120 7 1 -0.000049985 0.000000261 0.000015308 8 6 -0.000392034 0.000004374 0.000030002 9 1 -0.000025354 -0.000000019 -0.000004829 10 1 -0.000035470 0.000000571 0.000004805 11 6 0.000851866 0.000040220 -0.000116328 12 1 0.000100809 -0.000024923 -0.000086854 13 1 0.000045194 -0.000025400 0.000067667 14 6 0.000851953 -0.000038856 -0.000116225 15 1 0.000045154 0.000025505 0.000067670 16 1 0.000100767 0.000025054 -0.000086853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851953 RMS 0.000221635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036688370 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57681 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777693 1.504943 0.661756 2 1 0 -0.221687 1.117223 1.503944 3 1 0 -0.801192 2.584107 0.627340 4 6 0 -1.374255 0.733068 -0.250444 5 1 0 -1.920765 1.183408 -1.084787 6 6 0 -1.373058 -0.735142 -0.250558 7 1 0 -1.918689 -1.186243 -1.085066 8 6 0 -0.775405 -1.506185 0.661631 9 1 0 -0.220186 -1.117692 1.503980 10 1 0 -0.797144 -2.585381 0.627046 11 6 0 2.052351 0.665368 -0.427538 12 1 0 2.496669 1.264076 0.355375 13 1 0 1.598990 1.259616 -1.209882 14 6 0 2.053537 -0.662199 -0.427169 15 1 0 1.601239 -1.257690 -1.209182 16 1 0 2.498923 -1.259676 0.356076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011128 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234915 3.848296 2.799141 3.858594 10 H 4.090517 3.848295 5.169489 3.480682 4.289134 11 C 3.146522 3.017623 3.596809 3.431847 4.060295 12 H 3.297474 2.954698 3.562630 3.953863 4.646966 13 H 3.035100 3.271084 3.300080 3.168273 3.522801 14 C 3.728019 3.474505 4.449715 3.705099 4.431005 15 H 4.097788 4.040337 4.889160 3.706192 4.287067 16 H 4.297997 3.790643 5.073363 4.397773 5.251514 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081086 0.000000 10 H 2.127263 2.479270 1.079969 1.804440 0.000000 11 C 3.704886 4.430571 3.728021 3.474837 4.449622 12 H 4.397592 5.251125 4.298210 3.791229 5.073591 13 H 3.705729 4.286241 4.097556 4.040549 4.888738 14 C 3.431919 4.060299 3.146540 3.017719 3.596718 15 H 3.168353 3.522839 3.034819 3.270847 3.299506 16 H 3.954160 4.647319 3.297781 2.954894 3.563001 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099829 1.081120 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881021 2.3529483 1.7171372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214702902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671527584E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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 -0.000312154 -0.000006068 -0.000003178 2 1 -0.000017763 0.000000659 -0.000010933 3 1 -0.000028147 -0.000000638 0.000001759 4 6 -0.000446504 0.000001720 0.000084793 5 1 -0.000047009 -0.000000859 0.000017901 6 6 -0.000446288 -0.000002386 0.000084590 7 1 -0.000046954 0.000000774 0.000017810 8 6 -0.000312363 0.000005527 -0.000003081 9 1 -0.000017817 -0.000000678 -0.000010844 10 1 -0.000028140 0.000000586 0.000001740 11 6 0.000727100 0.000059900 -0.000077432 12 1 0.000077886 -0.000038618 -0.000112423 13 1 0.000046589 -0.000038770 0.000099532 14 6 0.000727219 -0.000058736 -0.000077330 15 1 0.000046525 0.000038898 0.000099527 16 1 0.000077820 0.000038691 -0.000112430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727219 RMS 0.000191463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064445712 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83797 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785756 1.504850 0.661332 2 1 0 -0.225194 1.117107 1.500509 3 1 0 -0.809908 2.584027 0.627464 4 6 0 -1.386541 0.733062 -0.248128 5 1 0 -1.937357 1.183415 -1.079643 6 6 0 -1.385337 -0.735155 -0.248248 7 1 0 -1.935250 -1.186274 -1.079945 8 6 0 -0.783475 -1.506106 0.661210 9 1 0 -0.223722 -1.117582 1.500566 10 1 0 -0.805856 -2.585315 0.627164 11 6 0 2.071840 0.665371 -0.429297 12 1 0 2.536567 1.264094 0.341800 13 1 0 1.598149 1.259563 -1.199723 14 6 0 2.073025 -0.662171 -0.428925 15 1 0 1.600398 -1.257638 -1.199020 16 1 0 2.538822 -1.259630 0.342505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090357 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858576 10 H 4.090357 3.848094 5.169343 3.480655 4.289150 11 C 3.171758 3.033905 3.619731 3.463784 4.094506 12 H 3.346325 2.998588 3.608701 4.002597 4.694997 13 H 3.034254 3.261307 3.300236 3.176651 3.538364 14 C 3.749303 3.488604 4.468228 3.734697 4.462375 15 H 4.097071 4.032327 4.889173 3.713340 4.299849 16 H 4.335530 3.824870 5.105770 4.441637 5.294067 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734478 4.461917 3.749312 3.488968 4.468132 12 H 4.441451 5.293657 4.335747 3.825482 5.105993 13 H 3.712869 4.298997 4.096844 4.032567 4.888747 14 C 3.463848 4.094482 3.171784 3.034038 3.619636 15 H 3.176724 3.538373 3.033981 3.261103 3.299657 16 H 4.002885 4.695324 3.346637 2.998822 3.609064 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804700 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933208 2.3153399 1.6961683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904514387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722628619666E-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 -0.000248353 -0.000009093 -0.000031742 2 1 -0.000012432 0.000001386 -0.000017106 3 1 -0.000022272 -0.000000797 -0.000000646 4 6 -0.000404244 0.000005387 0.000081253 5 1 -0.000043553 -0.000001560 0.000021115 6 6 -0.000403975 -0.000005960 0.000080993 7 1 -0.000043498 0.000001469 0.000020983 8 6 -0.000248579 0.000008634 -0.000031605 9 1 -0.000012480 -0.000001387 -0.000016974 10 1 -0.000022262 0.000000752 -0.000000671 11 6 0.000624181 0.000088542 -0.000045069 12 1 0.000048705 -0.000058434 -0.000149833 13 1 0.000057955 -0.000058130 0.000142067 14 6 0.000624348 -0.000087544 -0.000044966 15 1 0.000057855 0.000058305 0.000142051 16 1 0.000048605 0.000058431 -0.000149851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624348 RMS 0.000169639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106141677 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09910 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792830 1.504778 0.660122 2 1 0 -0.226703 1.117025 1.495587 3 1 0 -0.817613 2.583967 0.626780 4 6 0 -1.399054 0.733055 -0.245749 5 1 0 -1.955236 1.183412 -1.073699 6 6 0 -1.397840 -0.735168 -0.245877 7 1 0 -1.953088 -1.186300 -1.074033 8 6 0 -0.790557 -1.506046 0.660004 9 1 0 -0.225272 -1.117504 1.495672 10 1 0 -0.813554 -2.585268 0.626472 11 6 0 2.090549 0.665376 -0.430327 12 1 0 2.579428 1.264123 0.325844 13 1 0 1.592811 1.259483 -1.185747 14 6 0 2.091735 -0.662146 -0.429954 15 1 0 1.595060 -1.257565 -1.185040 16 1 0 2.581684 -1.259593 0.326553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289169 2.162621 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858583 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.194926 3.046767 3.640862 3.495137 4.129246 12 H 3.397320 3.043733 3.656835 4.054266 4.746411 13 H 3.026332 3.243528 3.293882 3.179934 3.550631 14 C 3.768891 3.499759 4.485336 3.763792 4.494271 15 H 4.091111 4.017868 4.884778 3.716122 4.309916 16 H 4.374970 3.860309 5.139874 4.488257 5.339721 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763563 4.493780 3.768908 3.500166 4.485234 12 H 4.488061 5.339282 4.375191 3.860957 5.140089 13 H 3.715640 4.309029 4.090891 4.018146 4.884346 14 C 3.495190 4.129185 3.194962 3.046951 3.640761 15 H 3.179997 3.550600 3.026071 3.243370 3.293296 16 H 4.054541 4.746700 3.397637 3.044016 3.657185 11 12 13 14 15 11 C 0.000000 12 H 1.081340 0.000000 13 H 1.082297 1.805088 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082297 0.000000 16 H 2.125931 2.523717 3.100107 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000275 2.2802739 1.6761624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774978059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692106188E-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 -0.000198485 -0.000013620 -0.000056507 2 1 -0.000009041 0.000002171 -0.000023316 3 1 -0.000017640 -0.000001066 -0.000002538 4 6 -0.000368138 0.000010002 0.000079631 5 1 -0.000039784 -0.000002416 0.000024904 6 6 -0.000367798 -0.000010474 0.000079286 7 1 -0.000039734 0.000002312 0.000024709 8 6 -0.000198746 0.000013206 -0.000056312 9 1 -0.000009082 -0.000002150 -0.000023118 10 1 -0.000017622 0.000001024 -0.000002574 11 6 0.000540820 0.000126823 -0.000018396 12 1 0.000010818 -0.000084822 -0.000198884 13 1 0.000081431 -0.000083930 0.000195171 14 6 0.000541045 -0.000125958 -0.000018280 15 1 0.000081285 0.000084180 0.000195139 16 1 0.000010672 0.000084720 -0.000198917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541045 RMS 0.000157497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169640724 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36020 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798882 1.504723 0.658163 2 1 0 -0.226307 1.116970 1.489268 3 1 0 -0.824284 2.583923 0.625337 4 6 0 -1.411609 0.733048 -0.243342 5 1 0 -1.974088 1.183403 -1.067049 6 6 0 -1.410380 -0.735180 -0.243482 7 1 0 -1.971879 -1.186320 -1.067428 8 6 0 -0.796619 -1.506000 0.658051 9 1 0 -0.224934 -1.117449 1.489395 10 1 0 -0.820212 -2.585235 0.625018 11 6 0 2.108276 0.665381 -0.430633 12 1 0 2.624795 1.264164 0.307116 13 1 0 1.583013 1.259374 -1.167568 14 6 0 2.109462 -0.662122 -0.430258 15 1 0 1.585262 -1.257468 -1.166859 16 1 0 2.627051 -1.259564 0.307828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858608 4.289191 2.162636 2.369724 8 C 3.010724 2.810008 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.215826 3.056179 3.660025 3.525514 4.164021 12 H 3.450025 3.089974 3.706640 4.108242 4.800477 13 H 3.011132 3.217561 3.280857 3.177888 3.559331 14 C 3.786601 3.507930 4.500885 3.792016 4.526240 15 H 4.079773 3.996843 4.875876 3.714334 4.317034 16 H 4.415998 3.896841 5.175415 4.537077 5.387843 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097402 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791773 4.525701 3.786627 3.508398 4.500772 12 H 4.536869 5.387361 4.416225 3.897540 5.175617 13 H 3.713837 4.316098 4.079562 3.997175 4.875436 14 C 3.525551 4.163906 3.215876 3.056435 3.659913 15 H 3.177937 3.559242 3.010885 3.217468 3.280259 16 H 4.108500 4.800713 3.450348 3.090326 3.706971 11 12 13 14 15 11 C 0.000000 12 H 1.081484 0.000000 13 H 1.082498 1.805555 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523730 3.100300 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082455 2.2479796 1.6572922 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850910733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829511707E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-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 -0.000160701 -0.000018814 -0.000077465 2 1 -0.000007204 0.000002949 -0.000029118 3 1 -0.000014058 -0.000001378 -0.000004023 4 6 -0.000337829 0.000014973 0.000079422 5 1 -0.000035933 -0.000003325 0.000028835 6 6 -0.000337401 -0.000015326 0.000078955 7 1 -0.000035900 0.000003196 0.000028544 8 6 -0.000161003 0.000018402 -0.000077189 9 1 -0.000007219 -0.000002901 -0.000028823 10 1 -0.000014038 0.000001336 -0.000004070 11 6 0.000474778 0.000172407 0.000003134 12 1 -0.000036217 -0.000116195 -0.000255172 13 1 0.000117132 -0.000114596 0.000254488 14 6 0.000475079 -0.000171647 0.000003263 15 1 0.000116931 0.000114948 0.000254439 16 1 -0.000036417 0.000115971 -0.000255221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475079 RMS 0.000155807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248364417 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62132 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803981 1.504681 0.655556 2 1 0 -0.224293 1.116938 1.481772 3 1 0 -0.829989 2.583895 0.623239 4 6 0 -1.424034 0.733041 -0.240939 5 1 0 -1.993519 1.183389 -1.059842 6 6 0 -1.422784 -0.735193 -0.241094 7 1 0 -1.991231 -1.186336 -1.060281 8 6 0 -0.801732 -1.505967 0.655453 9 1 0 -0.222994 -1.117415 1.481954 10 1 0 -0.825900 -2.585216 0.622905 11 6 0 2.124930 0.665386 -0.430286 12 1 0 2.671861 1.264215 0.285395 13 1 0 1.569373 1.259236 -1.145114 14 6 0 2.126116 -0.662101 -0.429910 15 1 0 1.571623 -1.257347 -1.144402 16 1 0 2.674116 -1.259545 0.286109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081211 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134125 2.127287 0.000000 5 H 2.112065 3.097480 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858650 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405177 9 H 2.809958 2.234353 3.847795 2.799114 3.858651 10 H 4.090086 3.847795 5.169112 3.480635 4.289214 11 C 3.234500 3.062468 3.677245 3.554655 4.198368 12 H 3.503758 3.136991 3.757478 4.163595 4.856126 13 H 2.989225 3.184025 3.261707 3.170946 3.564720 14 C 3.802453 3.513393 4.514883 3.819122 4.557855 15 H 4.063513 3.969802 4.862862 3.708348 4.321410 16 H 4.458093 3.934215 5.211951 4.587266 5.437493 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134124 3.097478 1.081209 0.000000 10 H 2.127288 2.479511 1.080010 1.804412 0.000000 11 C 3.818860 4.557252 3.802493 3.513942 4.514757 12 H 4.587040 5.436953 4.458328 3.934983 5.212136 13 H 3.707830 4.320408 4.063315 3.970206 4.862411 14 C 3.554671 4.198182 3.234566 3.062817 3.677117 15 H 3.170975 3.564554 2.988996 3.184018 3.261093 16 H 4.163830 4.856293 3.504091 3.137433 3.757785 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806061 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516584 1.082718 0.000000 16 H 2.126074 2.523761 3.100502 1.081632 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178726 2.2184480 1.6396178 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138301549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720014782711E-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 -0.000133202 -0.000023622 -0.000093998 2 1 -0.000006404 0.000003605 -0.000033845 3 1 -0.000011396 -0.000001656 -0.000005144 4 6 -0.000312788 0.000019488 0.000079765 5 1 -0.000032322 -0.000004134 0.000032259 6 6 -0.000312264 -0.000019713 0.000079144 7 1 -0.000032311 0.000003975 0.000031853 8 6 -0.000133556 0.000023181 -0.000093620 9 1 -0.000006389 -0.000003526 -0.000033432 10 1 -0.000011374 0.000001610 -0.000005206 11 6 0.000423804 0.000219686 0.000019791 12 1 -0.000089690 -0.000148753 -0.000310204 13 1 0.000161958 -0.000146343 0.000311516 14 6 0.000424182 -0.000219005 0.000019939 15 1 0.000161700 0.000146811 0.000311451 16 1 -0.000089947 0.000148397 -0.000310270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424182 RMS 0.000162571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333208054 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88247 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808303 1.504652 0.652451 2 1 0 -0.221093 1.116930 1.473404 3 1 0 -0.834900 2.583879 0.620630 4 6 0 -1.436220 0.733034 -0.238558 5 1 0 -2.013166 1.183372 -1.052248 6 6 0 -1.434944 -0.735205 -0.238733 7 1 0 -2.010773 -1.186350 -1.052768 8 6 0 -0.806071 -1.505945 0.652360 9 1 0 -0.219892 -1.117401 1.473659 10 1 0 -0.830789 -2.585209 0.620278 11 6 0 2.140586 0.665392 -0.429420 12 1 0 2.719642 1.264272 0.260687 13 1 0 1.553027 1.259075 -1.118668 14 6 0 2.141772 -0.662081 -0.429043 15 1 0 1.555275 -1.257204 -1.117953 16 1 0 2.721896 -1.259534 0.261405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081253 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097557 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858703 4.289238 2.162657 2.369723 8 C 3.010598 2.809943 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799152 3.858704 10 H 4.090049 3.847776 5.169089 3.480643 4.289238 11 C 3.251270 3.066294 3.692793 3.582534 4.232006 12 H 3.557760 3.184386 3.808633 4.219319 4.912211 13 H 2.961933 3.144287 3.237662 3.160207 3.567614 14 C 3.816714 3.516719 4.527543 3.845082 4.588855 15 H 4.043350 3.937908 4.846599 3.699111 4.323714 16 H 4.500661 3.972116 5.248968 4.637911 5.487649 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.134178 3.097554 1.081251 0.000000 10 H 2.127303 2.479566 1.080023 1.804415 0.000000 11 C 3.844796 4.588169 3.816771 3.517374 4.527399 12 H 4.637663 5.487034 4.500907 3.972975 5.249131 13 H 3.698568 4.322628 4.043169 3.938405 4.846135 14 C 3.582522 4.231728 3.251356 3.066765 3.692643 15 H 3.160209 3.567347 2.961728 3.144394 3.237027 16 H 4.219524 4.912287 3.558106 3.184946 3.808908 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100685 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286903 2.1913656 1.6230439 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617953328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230262494E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 -0.000114429 -0.000027192 -0.000105292 2 1 -0.000006235 0.000004045 -0.000036922 3 1 -0.000009534 -0.000001842 -0.000005914 4 6 -0.000292197 0.000022866 0.000079846 5 1 -0.000029168 -0.000004718 0.000034617 6 6 -0.000291558 -0.000022950 0.000079038 7 1 -0.000029183 0.000004520 0.000034067 8 6 -0.000114845 0.000026688 -0.000104786 9 1 -0.000006184 -0.000003932 -0.000036368 10 1 -0.000009507 0.000001790 -0.000005995 11 6 0.000385666 0.000261606 0.000031613 12 1 -0.000144217 -0.000177719 -0.000354355 13 1 0.000210056 -0.000174390 0.000356590 14 6 0.000386106 -0.000260983 0.000031781 15 1 0.000209750 0.000174976 0.000356514 16 1 -0.000144523 0.000177235 -0.000354434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386106 RMS 0.000173005 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420216020 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808253 1.504650 0.652503 2 1 0 -0.221378 1.116927 1.473645 3 1 0 -0.834822 2.583878 0.620671 4 6 0 -1.435853 0.733035 -0.238683 5 1 0 -2.012491 1.183375 -1.052541 6 6 0 -1.434579 -0.735206 -0.238858 7 1 0 -2.010102 -1.186352 -1.053059 8 6 0 -0.806020 -1.505943 0.652412 9 1 0 -0.220173 -1.117399 1.473900 10 1 0 -0.830712 -2.585207 0.620319 11 6 0 2.140196 0.665392 -0.429356 12 1 0 2.720215 1.264263 0.258739 13 1 0 1.551676 1.259053 -1.116605 14 6 0 2.141382 -0.662082 -0.428979 15 1 0 1.553924 -1.257184 -1.115891 16 1 0 2.722469 -1.259525 0.259456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 H 3.405125 3.858609 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858610 10 H 4.090046 3.847759 5.169086 3.480634 4.289205 11 C 3.250866 3.066322 3.692408 3.581768 4.231014 12 H 3.558500 3.186012 3.809286 4.219305 4.911670 13 H 2.959616 3.142183 3.235531 3.157970 3.565546 14 C 3.816370 3.516743 4.527229 3.844369 4.587941 15 H 4.041636 3.936216 4.845152 3.697192 4.321997 16 H 4.501238 3.973413 5.249432 4.637896 5.487162 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081214 0.000000 10 H 2.127286 2.479506 1.080024 1.804388 0.000000 11 C 3.844083 4.587257 3.816426 3.517396 4.527086 12 H 4.637649 5.486549 4.501484 3.974269 5.249594 13 H 3.696650 4.320914 4.041455 3.936711 4.844689 14 C 3.581757 4.230739 3.250952 3.066790 3.692259 15 H 3.157973 3.565283 2.959411 3.142288 3.234897 16 H 4.219511 4.911748 3.558844 3.186568 3.809560 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516237 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288963 2.1921424 1.6234394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731034286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215412458E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103671 -0.000000620 -0.000083901 2 1 0.000007445 0.000000026 -0.000018552 3 1 -0.000009926 -0.000000021 -0.000006011 4 6 -0.000306867 -0.000000116 0.000059844 5 1 -0.000041868 -0.000000053 0.000016475 6 6 -0.000306108 -0.000000370 0.000059246 7 1 -0.000041616 -0.000000013 0.000016277 8 6 -0.000104157 0.000000448 -0.000083549 9 1 0.000007211 -0.000000015 -0.000018370 10 1 -0.000009871 0.000000005 -0.000006057 11 6 0.000389078 0.000000632 0.000027694 12 1 0.000103245 -0.000000286 -0.000059059 13 1 -0.000037600 -0.000000790 0.000063637 14 6 0.000389065 -0.000000008 0.000027734 15 1 -0.000037604 0.000000750 0.000063643 16 1 0.000103242 0.000000432 -0.000059052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389078 RMS 0.000109846 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 = 0.0007625302 Magnitude of analytic gradient = 0.0007610323 Magnitude of difference = 0.0000048481 Angle between gradients (degrees)= 0.3468 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693051059 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14368 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812122 1.504634 0.649021 2 1 0 -0.217251 1.116944 1.464511 3 1 0 -0.839283 2.583875 0.617676 4 6 0 -1.448153 0.733028 -0.236210 5 1 0 -2.032748 1.183353 -1.044451 6 6 0 -1.446843 -0.735218 -0.236413 7 1 0 -2.030219 -1.186362 -1.045076 8 6 0 -0.809912 -1.505934 0.648946 9 1 0 -0.216175 -1.117410 1.464864 10 1 0 -0.835143 -2.585212 0.617299 11 6 0 2.155502 0.665396 -0.428194 12 1 0 2.767158 1.264336 0.233264 13 1 0 1.535477 1.258897 -1.088835 14 6 0 2.156687 -0.662062 -0.427815 15 1 0 1.537722 -1.257046 -1.088116 16 1 0 2.769410 -1.259530 0.233986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134237 2.127318 0.000000 5 H 2.112107 3.097633 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858770 4.289261 2.162665 2.369716 8 C 3.010569 2.809961 4.090034 2.490743 3.405170 9 H 2.809959 2.234355 3.847792 2.799204 3.858771 10 H 4.090034 3.847794 5.169089 3.480657 4.289260 11 C 3.266727 3.068580 3.707174 3.609399 4.264914 12 H 3.611349 3.231778 3.859452 4.274522 4.967717 13 H 2.931169 3.100287 3.210487 3.147309 3.569300 14 C 3.829879 3.518713 4.539272 3.870124 4.619217 15 H 4.020733 3.902777 4.828308 3.688033 4.325010 16 H 4.543152 4.010232 5.285986 4.688199 5.537400 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335494 2.112105 0.000000 9 H 2.134235 3.097630 1.081293 0.000000 10 H 2.127318 2.479613 1.080037 1.804420 0.000000 11 C 3.869805 4.618421 3.829959 3.519506 4.539104 12 H 4.687922 5.536687 4.543414 4.011213 5.286121 13 H 3.687459 4.323817 4.020574 3.903396 4.827826 14 C 3.609351 4.264515 3.266839 3.069210 3.706995 15 H 3.147274 3.568901 2.930992 3.100542 3.209822 16 H 4.274689 4.967675 3.611710 3.232488 3.859684 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806935 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515944 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403893 2.1661277 1.6073176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246098982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467091498E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 -0.000103286 -0.000029475 -0.000110958 2 1 -0.000006615 0.000004276 -0.000038297 3 1 -0.000008369 -0.000001948 -0.000006324 4 6 -0.000274645 0.000025108 0.000079385 5 1 -0.000026340 -0.000005074 0.000035815 6 6 -0.000273870 -0.000025024 0.000078333 7 1 -0.000026391 0.000004826 0.000035085 8 6 -0.000103773 0.000028871 -0.000110296 9 1 -0.000006516 -0.000004121 -0.000037565 10 1 -0.000008339 0.000001886 -0.000006429 11 6 0.000358143 0.000285664 0.000038433 12 1 -0.000186352 -0.000194472 -0.000372669 13 1 0.000247382 -0.000190187 0.000374841 14 6 0.000358598 -0.000285085 0.000038620 15 1 0.000247053 0.000190866 0.000374774 16 1 -0.000186681 0.000193889 -0.000372748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374841 RMS 0.000179132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462247054 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812078 1.504632 0.649097 2 1 0 -0.217618 1.116942 1.464834 3 1 0 -0.839208 2.583874 0.617737 4 6 0 -1.447712 0.733029 -0.236369 5 1 0 -2.031925 1.183356 -1.044831 6 6 0 -1.446403 -0.735218 -0.236571 7 1 0 -2.029401 -1.186364 -1.045453 8 6 0 -0.809867 -1.505931 0.649022 9 1 0 -0.216537 -1.117408 1.465184 10 1 0 -0.835069 -2.585211 0.617360 11 6 0 2.155048 0.665397 -0.428122 12 1 0 2.767650 1.264324 0.231089 13 1 0 1.534084 1.258874 -1.086538 14 6 0 2.156233 -0.662063 -0.427742 15 1 0 1.536329 -1.257023 -1.085820 16 1 0 2.769902 -1.259519 0.231811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112022 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858668 4.289225 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847775 2.799141 3.858669 10 H 4.090031 3.847777 5.169086 3.480647 4.289224 11 C 3.266275 3.068667 3.706743 3.608493 4.263725 12 H 3.612054 3.233523 3.860069 4.274350 4.966935 13 H 2.928704 3.098080 3.208223 3.144902 3.567052 14 C 3.829494 3.518788 4.538920 3.869279 4.618120 15 H 4.018917 3.901009 4.826777 3.685970 4.323143 16 H 4.543704 4.011631 5.286424 4.688039 5.536695 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097504 1.081254 0.000000 10 H 2.127299 2.479547 1.080038 1.804392 0.000000 11 C 3.868962 4.617329 3.829572 3.519576 4.538753 12 H 4.687763 5.535985 4.543964 4.012606 5.286559 13 H 3.685397 4.321956 4.018759 3.901625 4.826297 14 C 3.608446 4.263331 3.266387 3.069290 3.706565 15 H 3.144869 3.566659 2.928527 3.098330 3.207559 16 H 4.274518 4.966898 3.612414 3.234227 3.860301 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804954 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515898 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405713 2.1670090 1.6077771 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372003011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718449595746E-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 -0.000091096 -0.000000372 -0.000087110 2 1 0.000008036 0.000000080 -0.000018738 3 1 -0.000008767 0.000000002 -0.000006368 4 6 -0.000291199 -0.000000060 0.000057470 5 1 -0.000040198 -0.000000061 0.000016281 6 6 -0.000290250 -0.000000401 0.000056711 7 1 -0.000039885 -0.000000003 0.000016029 8 6 -0.000091693 0.000000218 -0.000086666 9 1 0.000007746 -0.000000068 -0.000018508 10 1 -0.000008698 -0.000000016 -0.000006427 11 6 0.000361906 0.000000808 0.000033252 12 1 0.000098772 -0.000000433 -0.000063327 13 1 -0.000037653 -0.000000945 0.000068699 14 6 0.000361874 -0.000000225 0.000033311 15 1 -0.000037661 0.000000908 0.000068708 16 1 0.000098766 0.000000569 -0.000063318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361906 RMS 0.000103692 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 = 0.0007206118 Magnitude of analytic gradient = 0.0007184017 Magnitude of difference = 0.0000063892 Angle between gradients (degrees)= 0.4774 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765825292 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40491 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815714 1.504626 0.645442 2 1 0 -0.213260 1.116981 1.455422 3 1 0 -0.843406 2.583882 0.614541 4 6 0 -1.459872 0.733022 -0.233882 5 1 0 -2.052087 1.183333 -1.036583 6 6 0 -1.458517 -0.735231 -0.234120 7 1 0 -2.049384 -1.186373 -1.037347 8 6 0 -0.813531 -1.505931 0.645387 9 1 0 -0.212345 -1.117442 1.455901 10 1 0 -0.839228 -2.585226 0.614131 11 6 0 2.169989 0.665401 -0.426795 12 1 0 2.813782 1.264399 0.203473 13 1 0 1.517983 1.258712 -1.056350 14 6 0 2.171171 -0.662043 -0.426412 15 1 0 1.520224 -1.256878 -1.055625 16 1 0 2.816030 -1.259529 0.204200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134295 2.127330 0.000000 5 H 2.112121 3.097705 2.479648 1.094453 0.000000 6 C 2.490740 2.799270 3.480675 1.468254 2.162675 7 H 3.405171 3.858845 4.289281 2.162674 2.369708 8 C 3.010558 2.810009 4.090038 2.490740 3.405171 9 H 2.810007 2.234423 3.847846 2.799269 3.858846 10 H 4.090040 3.847849 5.169109 3.480675 4.289280 11 C 3.281526 3.070267 3.720954 3.635612 4.297210 12 H 3.664190 3.279038 3.909608 4.328713 5.022050 13 H 2.898743 3.053898 3.181841 3.133756 3.570920 14 C 3.842501 3.520190 4.550526 3.894580 4.649046 15 H 3.997016 3.865945 4.809120 3.676403 4.326245 16 H 4.585282 4.048451 5.322749 4.737670 5.586205 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.134292 3.097701 1.081334 0.000000 10 H 2.127330 2.479647 1.080053 1.804425 0.000000 11 C 3.894220 4.648111 3.842610 3.521162 4.550328 12 H 4.737357 5.585364 4.585566 4.049591 5.322850 13 H 3.675790 4.324917 3.996889 3.866723 4.808619 14 C 3.635516 4.296655 3.281669 3.071098 3.720735 15 H 3.133670 3.570351 2.898601 3.054342 3.181134 16 H 4.328830 5.021856 3.664570 3.279939 3.909786 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100880 1.081899 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526369 2.1420677 1.5921435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967415273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727471277E-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 -0.000098454 -0.000029761 -0.000110144 2 1 -0.000007176 0.000004216 -0.000037492 3 1 -0.000007816 -0.000001917 -0.000006347 4 6 -0.000259332 0.000025581 0.000077564 5 1 -0.000024038 -0.000005095 0.000035368 6 6 -0.000258391 -0.000025318 0.000076223 7 1 -0.000024124 0.000004791 0.000034433 8 6 -0.000099023 0.000029032 -0.000109308 9 1 -0.000007031 -0.000004017 -0.000036563 10 1 -0.000007779 0.000001843 -0.000006482 11 6 0.000339230 0.000303475 0.000040203 12 1 -0.000226569 -0.000207130 -0.000379734 13 1 0.000284042 -0.000201714 0.000380848 14 6 0.000339659 -0.000302925 0.000040421 15 1 0.000283709 0.000202495 0.000380809 16 1 -0.000226908 0.000206444 -0.000379798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380848 RMS 0.000184077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511793145 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815674 1.504624 0.645541 2 1 0 -0.213692 1.116980 1.455820 3 1 0 -0.843331 2.583881 0.614620 4 6 0 -1.459370 0.733024 -0.234069 5 1 0 -2.051144 1.183337 -1.037039 6 6 0 -1.458018 -0.735232 -0.234306 7 1 0 -2.048449 -1.186375 -1.037799 8 6 0 -0.813489 -1.505929 0.645486 9 1 0 -0.212770 -1.117441 1.456295 10 1 0 -0.839154 -2.585225 0.614212 11 6 0 2.169481 0.665401 -0.426719 12 1 0 2.814196 1.264386 0.201075 13 1 0 1.516569 1.258689 -1.053836 14 6 0 2.170664 -0.662044 -0.426337 15 1 0 1.518810 -1.256855 -1.053111 16 1 0 2.816444 -1.259517 0.201803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804400 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162657 7 H 3.405120 3.858744 4.289245 2.162657 2.369713 8 C 3.010554 2.809991 4.090036 2.490720 3.405118 9 H 2.809989 2.234420 3.847831 2.799207 3.858745 10 H 4.090037 3.847834 5.169108 3.480664 4.289243 11 C 3.281034 3.070406 3.720482 3.634590 4.295861 12 H 3.664862 3.280887 3.910190 4.328401 5.021058 13 H 2.896157 3.051600 3.179467 3.131223 3.568548 14 C 3.842081 3.520311 4.550141 3.893626 4.647800 15 H 3.995122 3.864116 4.807525 3.674235 4.324276 16 H 4.585810 4.049940 5.323164 4.737382 5.585309 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081295 0.000000 10 H 2.127311 2.479580 1.080054 1.804398 0.000000 11 C 3.893269 4.646872 3.842188 3.521276 4.549945 12 H 4.737070 5.584474 4.586093 4.051073 5.323265 13 H 3.673625 4.322956 3.994995 3.864889 4.807026 14 C 3.634496 4.295313 3.281176 3.071228 3.720265 15 H 3.131140 3.567988 2.896013 3.052036 3.178762 16 H 4.328520 5.020871 3.665241 3.281779 3.910369 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805179 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527908 2.1430287 1.5926533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103024673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717707908524E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086047 -0.000000175 -0.000085295 2 1 0.000007509 0.000000130 -0.000018131 3 1 -0.000008222 0.000000020 -0.000006326 4 6 -0.000276602 -0.000000005 0.000055328 5 1 -0.000038127 -0.000000066 0.000015737 6 6 -0.000275422 -0.000000431 0.000054365 7 1 -0.000037739 0.000000005 0.000015419 8 6 -0.000086776 0.000000025 -0.000084745 9 1 0.000007152 -0.000000119 -0.000017842 10 1 -0.000008135 -0.000000033 -0.000006401 11 6 0.000343221 0.000001029 0.000033608 12 1 0.000092344 -0.000000617 -0.000065780 13 1 -0.000034314 -0.000001092 0.000071048 14 6 0.000343153 -0.000000471 0.000033714 15 1 -0.000034329 0.000001063 0.000071066 16 1 0.000092332 0.000000740 -0.000065763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343221 RMS 0.000098752 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 = 0.0006870695 Magnitude of analytic gradient = 0.0006841714 Magnitude of difference = 0.0000079466 Angle between gradients (degrees)= 0.6183 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822124366 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66612 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819392 1.504625 0.641888 2 1 0 -0.209619 1.117039 1.446452 3 1 0 -0.847575 2.583897 0.611392 4 6 0 -1.471487 0.733018 -0.231547 5 1 0 -2.071109 1.183314 -1.028757 6 6 0 -1.470075 -0.735245 -0.231832 7 1 0 -2.068180 -1.186383 -1.029703 8 6 0 -0.817244 -1.505937 0.641860 9 1 0 -0.208911 -1.117495 1.447096 10 1 0 -0.843346 -2.585249 0.610938 11 6 0 2.184462 0.665406 -0.425422 12 1 0 2.858926 1.264459 0.171879 13 1 0 1.501975 1.258532 -1.022191 14 6 0 2.185640 -0.662024 -0.425033 15 1 0 1.504207 -1.256710 -1.021453 16 1 0 2.861166 -1.259528 0.172619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080070 1.804435 0.000000 4 C 1.335475 2.134353 2.127337 0.000000 5 H 2.112129 3.097773 2.479668 1.094467 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162684 7 H 3.405174 3.858930 4.289298 2.162683 2.369699 8 C 3.010563 2.810085 4.090060 2.490741 3.405174 9 H 2.810082 2.234534 3.847934 2.799346 3.858931 10 H 4.090061 3.847938 5.169147 3.480695 4.289297 11 C 3.296449 3.072378 3.734814 3.661710 4.329218 12 H 3.715994 3.325994 3.958818 4.381513 5.074776 13 H 2.866787 3.007286 3.153660 3.121339 3.573882 14 C 3.855245 3.522043 4.561861 3.918949 4.678640 15 H 3.973763 3.829156 4.790337 3.665750 4.328586 16 H 4.626799 4.086617 5.359029 4.785966 5.633660 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335474 2.112126 0.000000 9 H 2.134350 3.097767 1.081370 0.000000 10 H 2.127337 2.479667 1.080070 1.804430 0.000000 11 C 3.918538 4.677525 3.855394 3.523250 4.561625 12 H 4.785608 5.632655 4.627116 4.087970 5.359090 13 H 3.665092 4.327086 3.973680 3.830145 4.789812 14 C 3.661549 4.328460 3.296629 3.073466 3.734540 15 H 3.121182 3.573089 2.866681 3.007970 3.152891 16 H 4.381564 5.074385 3.716397 3.327136 3.958923 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807527 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515243 1.083384 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650632 2.1183921 1.5771499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716083878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017594561E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000098762 -0.000028616 -0.000103319 2 1 -0.000007994 0.000003947 -0.000034964 3 1 -0.000007750 -0.000001809 -0.000005992 4 6 -0.000244677 0.000024755 0.000074467 5 1 -0.000021939 -0.000004872 0.000033585 6 6 -0.000243532 -0.000024283 0.000072771 7 1 -0.000022066 0.000004501 0.000032404 8 6 -0.000099423 0.000027725 -0.000102283 9 1 -0.000007794 -0.000003699 -0.000033804 10 1 -0.000007702 0.000001722 -0.000006163 11 6 0.000326357 0.000305864 0.000037034 12 1 -0.000252743 -0.000209269 -0.000366380 13 1 0.000307346 -0.000202775 0.000365860 14 6 0.000326679 -0.000305334 0.000037298 15 1 0.000307050 0.000203656 0.000365883 16 1 -0.000253050 0.000208485 -0.000366397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366397 RMS 0.000182858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553052825 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819350 1.504624 0.641999 2 1 0 -0.210087 1.117039 1.446899 3 1 0 -0.847495 2.583897 0.611478 4 6 0 -1.470947 0.733019 -0.231756 5 1 0 -2.070094 1.183318 -1.029269 6 6 0 -1.469538 -0.735245 -0.232040 7 1 0 -2.067177 -1.186385 -1.030209 8 6 0 -0.817201 -1.505936 0.641970 9 1 0 -0.209368 -1.117496 1.447537 10 1 0 -0.843269 -2.585249 0.611026 11 6 0 2.183917 0.665406 -0.425337 12 1 0 2.859286 1.264445 0.169311 13 1 0 1.500547 1.258512 -1.019499 14 6 0 2.185096 -0.662025 -0.424948 15 1 0 1.502779 -1.256691 -1.018761 16 1 0 2.861527 -1.259515 0.170051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804409 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480685 1.468265 2.162666 7 H 3.405125 3.858835 4.289264 2.162667 2.369704 8 C 3.010560 2.810070 4.090058 2.490723 3.405123 9 H 2.810068 2.234535 3.847922 2.799288 3.858836 10 H 4.090060 3.847926 5.169148 3.480684 4.289261 11 C 3.295923 3.072539 3.734308 3.660612 4.327769 12 H 3.716650 3.327914 3.959381 4.381117 5.073654 13 H 2.864101 3.004896 3.151196 3.118727 3.571447 14 C 3.854794 3.522184 4.561447 3.917923 4.677300 15 H 3.971809 3.827268 4.788693 3.663518 4.326566 16 H 4.627316 4.088173 5.359432 4.785600 5.632644 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081335 0.000000 10 H 2.127319 2.479601 1.080071 1.804406 0.000000 11 C 3.917515 4.676195 3.854942 3.523380 4.561213 12 H 4.785244 5.631647 4.627631 4.089516 5.359493 13 H 3.662863 4.325077 3.971726 3.828249 4.788171 14 C 3.660454 4.327022 3.296101 3.073615 3.734036 15 H 3.118574 3.570666 2.863993 3.005569 3.150430 16 H 4.381171 5.073272 3.717050 3.329044 3.959487 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651938 2.1194006 1.5776912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856394587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716997874379E-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 -0.000087038 -0.000000043 -0.000078580 2 1 0.000006020 0.000000166 -0.000016733 3 1 -0.000008169 0.000000031 -0.000005890 4 6 -0.000261766 0.000000038 0.000053019 5 1 -0.000035567 -0.000000065 0.000014789 6 6 -0.000260304 -0.000000447 0.000051803 7 1 -0.000035088 0.000000009 0.000014390 8 6 -0.000087920 -0.000000119 -0.000077915 9 1 0.000005582 -0.000000159 -0.000016373 10 1 -0.000008060 -0.000000046 -0.000005987 11 6 0.000330335 0.000001272 0.000029227 12 1 0.000084087 -0.000000811 -0.000065671 13 1 -0.000028178 -0.000001208 0.000070049 14 6 0.000330203 -0.000000729 0.000029428 15 1 -0.000028204 0.000001191 0.000070084 16 1 0.000084064 0.000000920 -0.000065640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330335 RMS 0.000094330 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 = 0.0006568684 Magnitude of analytic gradient = 0.0006535399 Magnitude of difference = 0.0000090750 Angle between gradients (degrees)= 0.7383 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856054102 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92727 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823447 1.504629 0.638527 2 1 0 -0.206794 1.117113 1.437908 3 1 0 -0.852074 2.583917 0.608390 4 6 0 -1.483090 0.733014 -0.229196 5 1 0 -2.089730 1.183297 -1.021104 6 6 0 -1.481603 -0.735260 -0.229544 7 1 0 -2.086504 -1.186394 -1.022293 8 6 0 -0.821344 -1.505948 0.638533 9 1 0 -0.206356 -1.117567 1.438770 10 1 0 -0.847778 -2.585278 0.607876 11 6 0 2.199297 0.665411 -0.424250 12 1 0 2.902247 1.264511 0.139150 13 1 0 1.488544 1.258369 -0.987373 14 6 0 2.200467 -0.662005 -0.423849 15 1 0 1.490758 -1.256555 -0.986609 16 1 0 2.904471 -1.259523 0.139914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.080088 1.804440 0.000000 4 C 1.335464 2.134409 2.127339 0.000000 5 H 2.112133 3.097834 2.479673 1.094479 0.000000 6 C 2.490746 2.799432 3.480714 1.468275 2.162694 7 H 3.405179 3.859022 4.289311 2.162693 2.369694 8 C 3.010578 2.810182 4.090092 2.490746 3.405178 9 H 2.810178 2.234680 3.848047 2.799431 3.859022 10 H 4.090094 3.848053 5.169197 3.480715 4.289310 11 C 3.312214 3.075864 3.749383 3.688169 4.361214 12 H 3.766674 3.372630 4.006987 4.432759 5.125682 13 H 2.837164 2.962451 3.127624 3.111502 3.579220 14 C 3.868720 3.525096 4.573788 3.943674 4.708252 15 H 3.952309 3.793977 4.773061 3.657299 4.332893 16 H 4.667604 4.124701 5.394732 4.832923 5.679558 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335463 2.112129 0.000000 9 H 2.134405 3.097826 1.081402 0.000000 10 H 2.127340 2.479671 1.080088 1.804434 0.000000 11 C 3.943198 4.706903 3.868925 3.526615 4.573503 12 H 4.832511 5.678339 4.667972 4.126345 5.394745 13 H 3.656588 4.331173 3.952291 3.795250 4.772509 14 C 3.687920 4.360188 3.312436 3.077284 3.749031 15 H 3.111241 3.578128 2.837093 2.963439 3.126761 16 H 4.432719 5.125028 3.767100 3.374081 4.006993 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807664 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514925 1.083456 0.000000 16 H 2.126247 2.524036 3.100872 1.081887 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772829 2.0944312 1.5620255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430355386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347393729E-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=1.94D-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 -0.000102187 -0.000026094 -0.000091241 2 1 -0.000008797 0.000003493 -0.000030961 3 1 -0.000008008 -0.000001633 -0.000005301 4 6 -0.000229709 0.000022652 0.000069780 5 1 -0.000020046 -0.000004421 0.000030526 6 6 -0.000228306 -0.000021938 0.000067645 7 1 -0.000020215 0.000003971 0.000029051 8 6 -0.000102958 0.000025003 -0.000089979 9 1 -0.000008538 -0.000003188 -0.000029529 10 1 -0.000007948 0.000001531 -0.000005519 11 6 0.000316515 0.000295129 0.000029742 12 1 -0.000264273 -0.000202350 -0.000337313 13 1 0.000316276 -0.000195032 0.000335066 14 6 0.000316625 -0.000294611 0.000030080 15 1 0.000316071 0.000196033 0.000335196 16 1 -0.000264501 0.000201455 -0.000337243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337313 RMS 0.000175885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580007281 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823398 1.504629 0.638637 2 1 0 -0.207254 1.117115 1.438366 3 1 0 -0.851986 2.583918 0.608470 4 6 0 -1.482547 0.733015 -0.229415 5 1 0 -2.088713 1.183300 -1.021636 6 6 0 -1.481063 -0.735260 -0.229761 7 1 0 -2.085503 -1.186396 -1.022816 8 6 0 -0.821293 -1.505948 0.638641 9 1 0 -0.206801 -1.117570 1.439219 10 1 0 -0.847694 -2.585279 0.607958 11 6 0 2.198741 0.665411 -0.424153 12 1 0 2.902567 1.264497 0.136485 13 1 0 1.487140 1.258354 -0.984569 14 6 0 2.199911 -0.662006 -0.423752 15 1 0 1.489353 -1.256540 -0.983805 16 1 0 2.904791 -1.259510 0.137249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080090 1.804417 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097721 2.479610 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162678 7 H 3.405135 3.858937 4.289280 2.162679 2.369698 8 C 3.010577 2.810171 4.090093 2.490730 3.405133 9 H 2.810168 2.234684 3.848041 2.799380 3.858937 10 H 4.090095 3.848046 5.169199 3.480705 4.289277 11 C 3.311666 3.076008 3.748855 3.687055 4.359754 12 H 3.767311 3.374552 4.007532 4.432333 5.124520 13 H 2.834437 2.959989 3.125125 3.108903 3.576832 14 C 3.868252 3.525223 4.573356 3.942632 4.706901 15 H 3.950340 3.792048 4.771407 3.655082 4.330913 16 H 4.668109 4.126267 5.395124 4.832529 5.678505 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097720 1.081371 0.000000 10 H 2.127322 2.479611 1.080090 1.804414 0.000000 11 C 3.942160 4.705564 3.868454 3.526728 4.573074 12 H 4.832119 5.677296 4.668474 4.127896 5.395138 13 H 3.654375 4.329208 3.950321 3.793309 4.770859 14 C 3.686810 4.358743 3.311886 3.077412 3.748506 15 H 3.108647 3.575757 2.834364 2.960962 3.124267 16 H 4.432296 5.123879 3.767735 3.375986 4.007539 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514894 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774031 2.0954399 1.5625698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569579868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329190408E-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 -0.000091956 0.000000016 -0.000067799 2 1 0.000003859 0.000000181 -0.000014666 3 1 -0.000008442 0.000000034 -0.000005115 4 6 -0.000245676 0.000000057 0.000050175 5 1 -0.000032530 -0.000000058 0.000013449 6 6 -0.000243865 -0.000000435 0.000048641 7 1 -0.000031937 0.000000008 0.000012947 8 6 -0.000093023 -0.000000203 -0.000067008 9 1 0.000003320 -0.000000180 -0.000014220 10 1 -0.000008305 -0.000000051 -0.000005241 11 6 0.000320217 0.000001448 0.000021242 12 1 0.000074650 -0.000000946 -0.000062808 13 1 -0.000020427 -0.000001239 0.000065743 14 6 0.000319978 -0.000000908 0.000021604 15 1 -0.000020472 0.000001237 0.000065806 16 1 0.000074610 0.000001040 -0.000062751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320217 RMS 0.000089946 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 = 0.0006264332 Magnitude of analytic gradient = 0.0006231633 Magnitude of difference = 0.0000093233 Angle between gradients (degrees)= 0.8007 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872925653 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18834 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828107 1.504633 0.635508 2 1 0 -0.205150 1.117195 1.430060 3 1 0 -0.857134 2.583938 0.605683 4 6 0 -1.494745 0.733011 -0.226829 5 1 0 -2.107866 1.183284 -1.013751 6 6 0 -1.493156 -0.735275 -0.227263 7 1 0 -2.104244 -1.186407 -1.015268 8 6 0 -0.826064 -1.505962 0.635556 9 1 0 -0.205071 -1.117652 1.431211 10 1 0 -0.852746 -2.585310 0.605084 11 6 0 2.214781 0.665418 -0.423429 12 1 0 2.943527 1.264554 0.106023 13 1 0 1.478474 1.258234 -0.952917 14 6 0 2.215935 -0.661985 -0.423004 15 1 0 1.480655 -1.256420 -0.952105 16 1 0 2.945721 -1.259512 0.106832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081433 0.000000 3 H 1.080107 1.804443 0.000000 4 C 1.335451 2.134463 2.127335 0.000000 5 H 2.112132 3.097887 2.479663 1.094491 0.000000 6 C 2.490752 2.799521 3.480732 1.468287 2.162707 7 H 3.405185 3.859115 4.289321 2.162705 2.369695 8 C 3.010596 2.810289 4.090127 2.490752 3.405184 9 H 2.810283 2.234847 3.848174 2.799519 3.859116 10 H 4.090130 3.848182 5.169249 3.480732 4.289318 11 C 3.329384 3.081491 3.765162 3.715347 4.393397 12 H 3.816179 3.418911 4.054067 4.482364 5.174657 13 H 2.811427 2.921140 3.105123 3.105333 3.587639 14 C 3.883410 3.530011 4.586716 3.969086 4.738064 15 H 3.933740 3.761741 4.758183 3.651968 4.339751 16 H 4.707629 4.162650 5.429794 4.878444 5.723784 6 7 8 9 10 6 C 0.000000 7 H 1.094488 0.000000 8 C 1.335450 2.112127 0.000000 9 H 2.134458 3.097878 1.081427 0.000000 10 H 2.127335 2.479661 1.080107 1.804436 0.000000 11 C 3.968528 4.736403 3.883694 3.531955 4.586370 12 H 4.877966 5.722281 4.708076 4.164696 5.429752 13 H 3.651196 4.337745 3.933818 3.763406 4.757603 14 C 3.714975 4.392009 3.329655 3.083345 3.764698 15 H 3.104922 3.586139 2.811386 2.922520 3.104118 16 H 4.482195 5.173645 3.816628 3.420760 4.053931 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807699 0.000000 14 C 1.327404 2.126220 2.124123 0.000000 15 H 2.124124 3.100797 2.514655 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889325 2.0697099 1.5465541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060932140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725341562E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000106265 -0.000022614 -0.000075768 2 1 -0.000009385 0.000002934 -0.000026105 3 1 -0.000008378 -0.000001420 -0.000004378 4 6 -0.000213632 0.000019628 0.000063581 5 1 -0.000018282 -0.000003820 0.000026577 6 6 -0.000211884 -0.000018630 0.000060888 7 1 -0.000018490 0.000003276 0.000024743 8 6 -0.000107183 0.000021276 -0.000074237 9 1 -0.000009069 -0.000002565 -0.000024343 10 1 -0.000008299 0.000001300 -0.000004656 11 6 0.000306294 0.000273151 0.000019966 12 1 -0.000260457 -0.000187555 -0.000297221 13 1 0.000309778 -0.000179888 0.000293631 14 6 0.000306059 -0.000272634 0.000020421 15 1 0.000309732 0.000181049 0.000293916 16 1 -0.000260539 0.000186512 -0.000297016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309778 RMS 0.000163733 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587885077 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828049 1.504634 0.635603 2 1 0 -0.205569 1.117199 1.430492 3 1 0 -0.857036 2.583940 0.605746 4 6 0 -1.494228 0.733012 -0.227045 5 1 0 -2.106908 1.183287 -1.014268 6 6 0 -1.492643 -0.735275 -0.227476 7 1 0 -2.103306 -1.186408 -1.015773 8 6 0 -0.826002 -1.505963 0.635650 9 1 0 -0.205472 -1.117656 1.431632 10 1 0 -0.852653 -2.585312 0.605150 11 6 0 2.214240 0.665418 -0.423320 12 1 0 2.943825 1.264539 0.103333 13 1 0 1.477122 1.258224 -0.950068 14 6 0 2.215395 -0.661986 -0.422895 15 1 0 1.479304 -1.256409 -0.949256 16 1 0 2.946019 -1.259500 0.104142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080108 1.804424 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097791 2.479608 1.094461 0.000000 6 C 2.490739 2.799478 3.480724 1.468288 2.162693 7 H 3.405148 3.859045 4.289294 2.162694 2.369698 8 C 3.010598 2.810283 4.090130 2.490738 3.405145 9 H 2.810279 2.234855 3.848174 2.799478 3.859045 10 H 4.090133 3.848181 5.169254 3.480724 4.289289 11 C 3.328832 3.081591 3.764630 3.714273 4.392007 12 H 3.816803 3.420781 4.054600 4.481962 5.173542 13 H 2.808716 2.918631 3.102640 3.102826 3.585389 14 C 3.882938 3.530100 4.586280 3.968082 4.736777 15 H 3.931795 3.759788 4.756553 3.649832 4.337886 16 H 4.708129 4.164182 5.430181 4.878072 5.722772 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097789 1.081401 0.000000 10 H 2.127320 2.479608 1.080108 1.804420 0.000000 11 C 3.967528 4.735131 3.883218 3.532026 4.585938 12 H 4.877596 5.721283 4.708571 4.166209 5.430139 13 H 3.649066 4.335898 3.931871 3.761439 4.755978 14 C 3.713907 4.390638 3.329101 3.083424 3.764170 15 H 3.102421 3.583911 2.808672 2.919991 3.101642 16 H 4.481798 5.172547 3.817249 3.422608 4.054467 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524040 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890553 2.0706737 1.5470743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193743562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715709840314E-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 -0.000098063 -0.000000009 -0.000054611 2 1 0.000001433 0.000000173 -0.000012199 3 1 -0.000008831 0.000000030 -0.000004122 4 6 -0.000227738 0.000000052 0.000046569 5 1 -0.000029138 -0.000000044 0.000011817 6 6 -0.000225472 -0.000000397 0.000044620 7 1 -0.000028399 0.000000002 0.000011186 8 6 -0.000099372 -0.000000218 -0.000053672 9 1 0.000000764 -0.000000180 -0.000011644 10 1 -0.000008657 -0.000000050 -0.000004287 11 6 0.000309589 0.000001538 0.000011497 12 1 0.000064936 -0.000001005 -0.000057802 13 1 -0.000012521 -0.000001191 0.000059073 14 6 0.000309191 -0.000000989 0.000012103 15 1 -0.000012593 0.000001207 0.000059177 16 1 0.000064870 0.000001084 -0.000057705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309589 RMS 0.000085238 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 = 0.0005933339 Magnitude of analytic gradient = 0.0005905472 Magnitude of difference = 0.0000087754 Angle between gradients (degrees)= 0.8054 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868935136 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44934 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833499 1.504633 0.632938 2 1 0 -0.204907 1.117276 1.423106 3 1 0 -0.862887 2.583954 0.603391 4 6 0 -1.506444 0.733008 -0.224463 5 1 0 -2.125404 1.183277 -1.006818 6 6 0 -1.504715 -0.735290 -0.225017 7 1 0 -2.121239 -1.186422 -1.008791 8 6 0 -0.831536 -1.505975 0.633042 9 1 0 -0.205321 -1.117742 1.424655 10 1 0 -0.858373 -2.585341 0.602669 11 6 0 2.231034 0.665427 -0.423051 12 1 0 2.982739 1.264585 0.073079 13 1 0 1.472015 1.258132 -0.919565 14 6 0 2.232160 -0.661964 -0.422585 15 1 0 1.474140 -1.256307 -0.918670 16 1 0 2.984881 -1.259493 0.073967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081452 0.000000 3 H 1.080126 1.804443 0.000000 4 C 1.335438 2.134512 2.127324 0.000000 5 H 2.112128 3.097934 2.479641 1.094501 0.000000 6 C 2.490756 2.799608 3.480744 1.468299 2.162722 7 H 3.405191 3.859206 4.289326 2.162720 2.369704 8 C 3.010609 2.810394 4.090157 2.490756 3.405189 9 H 2.810387 2.235019 3.848302 2.799605 3.859206 10 H 4.090161 3.848312 5.169297 3.480745 4.289323 11 C 3.348244 3.089704 3.782417 3.743360 4.425777 12 H 3.864548 3.464875 4.100098 4.530327 5.221678 13 H 2.790416 2.884444 3.086902 3.103246 3.599256 14 C 3.899556 3.537170 4.600862 3.995292 4.768083 15 H 3.918606 3.733230 4.746153 3.650093 4.349260 16 H 4.746879 4.200471 5.464220 4.922512 5.766302 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335437 2.112123 0.000000 9 H 2.134505 3.097922 1.081445 0.000000 10 H 2.127325 2.479639 1.080126 1.804434 0.000000 11 C 3.994627 4.765995 3.899956 3.539708 4.600438 12 H 4.921951 5.764414 4.747447 4.203090 5.464113 13 H 3.649253 4.346870 3.918830 3.735452 4.745544 14 C 3.742813 4.423887 3.348573 3.092142 3.781788 15 H 3.102610 3.597187 2.790391 2.886340 3.085680 16 H 4.529973 5.220169 3.865017 3.467252 4.099756 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083483 1.807670 0.000000 14 C 1.327391 2.126180 2.124048 0.000000 15 H 2.124050 3.100699 2.514440 1.083484 0.000000 16 H 2.126177 2.524079 3.100695 1.081755 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997271 2.0440700 1.5306769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582901824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156453087E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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 -0.000108662 -0.000018598 -0.000059176 2 1 -0.000009574 0.000002349 -0.000021028 3 1 -0.000008657 -0.000001189 -0.000003363 4 6 -0.000196205 0.000016079 0.000056197 5 1 -0.000016634 -0.000003155 0.000022204 6 6 -0.000193980 -0.000014745 0.000052769 7 1 -0.000016866 0.000002499 0.000019920 8 6 -0.000109805 0.000016954 -0.000057301 9 1 -0.000009214 -0.000001904 -0.000018854 10 1 -0.000008551 0.000001048 -0.000003719 11 6 0.000292950 0.000245838 0.000009798 12 1 -0.000246478 -0.000168927 -0.000254151 13 1 0.000292805 -0.000161372 0.000249761 14 6 0.000292211 -0.000245308 0.000010440 15 1 0.000292998 0.000162769 0.000250255 16 1 -0.000246338 0.000167663 -0.000253754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292998 RMS 0.000148931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573495363 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833433 1.504635 0.633014 2 1 0 -0.205267 1.117282 1.423491 3 1 0 -0.862784 2.583958 0.603433 4 6 0 -1.505976 0.733009 -0.224666 5 1 0 -2.124547 1.183278 -1.007294 6 6 0 -1.504253 -0.735290 -0.225216 7 1 0 -2.120406 -1.186423 -1.009252 8 6 0 -0.831466 -1.505978 0.633116 9 1 0 -0.205657 -1.117749 1.425026 10 1 0 -0.858275 -2.585344 0.602715 11 6 0 2.230532 0.665427 -0.422936 12 1 0 2.983014 1.264571 0.070438 13 1 0 1.470762 1.258127 -0.916750 14 6 0 2.231659 -0.661965 -0.422469 15 1 0 1.472888 -1.256299 -0.915853 16 1 0 2.985157 -1.259483 0.071325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.080127 1.804428 0.000000 4 C 1.335415 2.134462 2.127312 0.000000 5 H 2.112073 3.097855 2.479595 1.094477 0.000000 6 C 2.490747 2.799575 3.480739 1.468300 2.162710 7 H 3.405162 3.859152 4.289305 2.162711 2.369705 8 C 3.010613 2.810393 4.090163 2.490746 3.405158 9 H 2.810388 2.235031 3.848306 2.799574 3.859151 10 H 4.090167 3.848315 5.169304 3.480739 4.289299 11 C 3.347713 3.089754 3.781903 3.742375 4.424518 12 H 3.865151 3.466638 4.100613 4.529975 5.220660 13 H 2.787803 2.881950 3.084512 3.100918 3.597227 14 C 3.899101 3.537216 4.600442 3.994370 4.766914 15 H 3.916741 3.731303 4.744593 3.648111 4.347578 16 H 4.747365 4.201924 5.464597 4.922185 5.765377 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134461 3.097853 1.081425 0.000000 10 H 2.127312 2.479596 1.080127 1.804423 0.000000 11 C 3.993710 4.764848 3.899497 3.539730 4.600022 12 H 4.921627 5.763506 4.747926 4.204518 5.464491 13 H 3.647279 4.345212 3.916964 3.733507 4.743991 14 C 3.741834 4.422651 3.348038 3.092165 3.781281 15 H 3.100290 3.595187 2.787775 2.883820 3.083299 16 H 4.529626 5.219172 3.865615 3.468989 4.100275 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123682 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998574 2.0449496 1.5311504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705078657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143901765E-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 -0.000102715 -0.000000097 -0.000041041 2 1 -0.000000832 0.000000146 -0.000009668 3 1 -0.000009129 0.000000019 -0.000003062 4 6 -0.000207943 0.000000034 0.000042217 5 1 -0.000025597 -0.000000029 0.000010063 6 6 -0.000205062 -0.000000343 0.000039707 7 1 -0.000024658 -0.000000005 0.000009255 8 6 -0.000104365 -0.000000188 -0.000039903 9 1 -0.000001680 -0.000000165 -0.000008967 10 1 -0.000008908 -0.000000044 -0.000003281 11 6 0.000295810 0.000001523 0.000001994 12 1 0.000055806 -0.000000975 -0.000051744 13 1 -0.000005754 -0.000001072 0.000051453 14 6 0.000295185 -0.000000950 0.000002952 15 1 -0.000005863 0.000001107 0.000051616 16 1 0.000055704 0.000001037 -0.000051591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295810 RMS 0.000079944 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 = 0.0005559647 Magnitude of analytic gradient = 0.0005538705 Magnitude of difference = 0.0000076813 Angle between gradients (degrees)= 0.7631 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854607193 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71034 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839634 1.504625 0.630869 2 1 0 -0.206102 1.117348 1.417139 3 1 0 -0.869365 2.583963 0.601585 4 6 0 -1.518133 0.733006 -0.222126 5 1 0 -2.142255 1.183276 -1.000383 6 6 0 -1.516206 -0.735304 -0.222852 7 1 0 -2.137317 -1.186439 -1.003008 8 6 0 -0.837785 -1.505987 0.631050 9 1 0 -0.207213 -1.117834 1.419253 10 1 0 -0.864672 -2.585369 0.600684 11 6 0 2.248018 0.665439 -0.423148 12 1 0 3.020013 1.264606 0.040607 13 1 0 1.468951 1.258064 -0.887647 14 6 0 2.249099 -0.661941 -0.422611 15 1 0 1.470984 -1.256211 -0.886609 16 1 0 3.022067 -1.259470 0.041628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080144 1.804440 0.000000 4 C 1.335425 2.134557 2.127308 0.000000 5 H 2.112125 3.097975 2.479611 1.094511 0.000000 6 C 2.490758 2.799690 3.480752 1.468311 2.162739 7 H 3.405197 3.859293 4.289330 2.162737 2.369721 8 C 3.010612 2.810488 4.090177 2.490757 3.405194 9 H 2.810480 2.235184 3.848419 2.799686 3.859292 10 H 4.090182 3.848432 5.169334 3.480752 4.289326 11 C 3.368795 3.100578 3.801170 3.772118 4.458234 12 H 3.911891 3.510605 4.145198 4.576724 5.266809 13 H 2.774211 2.852655 3.073035 3.105041 3.613739 14 C 3.917154 3.546627 4.616242 4.022202 4.798190 15 H 3.906905 3.708592 4.736971 3.651485 4.361139 16 H 4.785411 4.238204 5.498070 4.965173 5.807152 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335423 2.112118 0.000000 9 H 2.134549 3.097960 1.081456 0.000000 10 H 2.127310 2.479609 1.080144 1.804429 0.000000 11 C 4.021391 4.795504 3.917729 3.550024 4.615715 12 H 4.964508 5.804723 4.786169 4.241660 5.497888 13 H 3.650566 4.358219 3.907358 3.711631 4.736339 14 C 3.771313 4.455626 3.369193 3.103831 3.800299 15 H 3.104065 3.610852 2.774182 2.855257 3.071480 16 H 4.576093 5.264584 3.912371 3.513711 4.144550 11 12 13 14 15 11 C 0.000000 12 H 1.081686 0.000000 13 H 1.083471 1.807620 0.000000 14 C 1.327381 2.126138 2.123984 0.000000 15 H 2.123987 3.100604 2.514277 1.083473 0.000000 16 H 2.126134 2.524077 3.100597 1.081684 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095078 2.0176317 1.5144671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996299890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641955343E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=8.48D-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 -0.000108003 -0.000014622 -0.000043610 2 1 -0.000009373 0.000001821 -0.000016349 3 1 -0.000008713 -0.000000963 -0.000002379 4 6 -0.000177577 0.000012548 0.000048312 5 1 -0.000015024 -0.000002530 0.000017976 6 6 -0.000174651 -0.000010799 0.000043865 7 1 -0.000015254 0.000001733 0.000015095 8 6 -0.000109504 0.000012575 -0.000041254 9 1 -0.000008994 -0.000001285 -0.000013632 10 1 -0.000008567 0.000000798 -0.000002842 11 6 0.000275211 0.000219198 0.000001017 12 1 -0.000229305 -0.000150682 -0.000214778 13 1 0.000272147 -0.000143445 0.000209996 14 6 0.000273754 -0.000218629 0.000001937 15 1 0.000272688 0.000145216 0.000210768 16 1 -0.000228834 0.000149065 -0.000214121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275211 RMS 0.000134086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543446237 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839565 1.504628 0.630928 2 1 0 -0.206404 1.117356 1.417474 3 1 0 -0.869261 2.583967 0.601609 4 6 0 -1.517720 0.733006 -0.222312 5 1 0 -2.141504 1.183277 -1.000812 6 6 0 -1.515801 -0.735304 -0.223033 7 1 0 -2.136598 -1.186439 -1.003418 8 6 0 -0.837711 -1.505990 0.631105 9 1 0 -0.207485 -1.117843 1.419569 10 1 0 -0.864575 -2.585373 0.600712 11 6 0 2.247565 0.665439 -0.423031 12 1 0 3.020255 1.264593 0.038060 13 1 0 1.467825 1.258063 -0.884919 14 6 0 2.248646 -0.661942 -0.422495 15 1 0 1.469858 -1.256205 -0.883881 16 1 0 3.022310 -1.259463 0.039081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.080145 1.804429 0.000000 4 C 1.335407 2.134519 2.127299 0.000000 5 H 2.112081 3.097913 2.479574 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162729 7 H 3.405176 3.859253 4.289314 2.162731 2.369722 8 C 3.010619 2.810492 4.090185 2.490750 3.405170 9 H 2.810487 2.235200 3.848428 2.799665 3.859251 10 H 4.090190 3.848440 5.169342 3.480748 4.289306 11 C 3.368299 3.100589 3.800690 3.771236 4.457119 12 H 3.912457 3.512234 4.145681 4.576417 5.265892 13 H 2.771757 2.850239 3.070792 3.102936 3.611963 14 C 3.916730 3.546640 4.615848 4.021375 4.797155 15 H 3.905162 3.706735 4.735513 3.649693 4.359665 16 H 4.785871 4.239555 5.498428 4.964889 5.806317 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134517 3.097910 1.081442 0.000000 10 H 2.127300 2.479575 1.080145 1.804422 0.000000 11 C 4.020572 4.794495 3.917300 3.550006 4.615327 12 H 4.964227 5.803909 4.786620 4.242979 5.498247 13 H 3.648785 4.356776 3.905614 3.709752 4.734891 14 C 3.770441 4.454541 3.368693 3.103808 3.799827 15 H 3.101970 3.609111 2.771724 2.852807 3.069248 16 H 4.575794 5.263693 3.912931 3.515306 4.145038 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096414 2.0184130 1.5148868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106402691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631903771E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000104210 -0.000000212 -0.000028739 2 1 -0.000002633 0.000000112 -0.000007357 3 1 -0.000009203 0.000000005 -0.000002068 4 6 -0.000186829 0.000000016 0.000037378 5 1 -0.000022123 -0.000000014 0.000008359 6 6 -0.000183076 -0.000000292 0.000034070 7 1 -0.000020899 -0.000000009 0.000007303 8 6 -0.000106372 -0.000000155 -0.000027308 9 1 -0.000003740 -0.000000147 -0.000006446 10 1 -0.000008917 -0.000000037 -0.000002362 11 6 0.000277673 0.000001455 -0.000005831 12 1 0.000047704 -0.000000894 -0.000045729 13 1 -0.000000748 -0.000000922 0.000044181 14 6 0.000276728 -0.000000831 -0.000004382 15 1 -0.000000909 0.000000984 0.000044427 16 1 0.000047551 0.000000939 -0.000045496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277673 RMS 0.000073941 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 = 0.0005137450 Magnitude of analytic gradient = 0.0005122805 Magnitude of difference = 0.0000065002 Angle between gradients (degrees)= 0.7073 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847931051 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97138 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846439 1.504608 0.629304 2 1 0 -0.208617 1.117405 1.412144 3 1 0 -0.876530 2.583960 0.600298 4 6 0 -1.529742 0.733002 -0.219841 5 1 0 -2.158379 1.183282 -0.994464 6 6 0 -1.527522 -0.735319 -0.220825 7 1 0 -2.152300 -1.186455 -0.998060 8 6 0 -0.844761 -1.505997 0.629594 9 1 0 -0.210763 -1.117929 1.415092 10 1 0 -0.871574 -2.585396 0.599124 11 6 0 2.265597 0.665457 -0.423700 12 1 0 3.055597 1.264618 0.008546 13 1 0 1.468764 1.258030 -0.857061 14 6 0 2.266600 -0.661915 -0.423045 15 1 0 1.470643 -1.256122 -0.855789 16 1 0 3.057505 -1.259447 0.009790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081472 0.000000 3 H 1.080161 1.804435 0.000000 4 C 1.335412 2.134599 2.127289 0.000000 5 H 2.112122 3.098012 2.479577 1.094522 0.000000 6 C 2.490756 2.799765 3.480754 1.468323 2.162760 7 H 3.405203 3.859373 4.289332 2.162757 2.369748 8 C 3.010605 2.810570 4.090186 2.490755 3.405199 9 H 2.810560 2.235338 3.848522 2.799761 3.859371 10 H 4.090192 3.848539 5.169359 3.480755 4.289327 11 C 3.390835 3.113891 3.821281 3.801410 4.490599 12 H 3.958386 3.556242 4.189566 4.621700 5.310197 13 H 2.762290 2.825363 3.063069 3.110103 3.630513 14 C 3.936022 3.558174 4.632732 4.049605 4.828220 15 H 3.898205 3.687421 4.730291 3.655593 4.374897 16 H 4.823336 4.275930 5.531466 5.006537 5.846443 6 7 8 9 10 6 C 0.000000 7 H 1.094516 0.000000 8 C 1.335410 2.112113 0.000000 9 H 2.134589 3.097993 1.081460 0.000000 10 H 2.127291 2.479574 1.080162 1.804421 0.000000 11 C 4.048590 4.824653 3.936873 3.562861 4.632068 12 H 5.005731 5.843219 4.824397 4.280656 5.531190 13 H 3.654581 4.371211 3.899024 3.691703 4.729649 14 C 3.800216 4.486921 3.391326 3.118337 3.820045 15 H 3.108602 3.626404 2.762227 2.828979 3.060999 16 H 4.620645 5.306896 3.958866 3.560403 4.188449 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.083461 1.807584 0.000000 14 C 1.327372 2.126104 2.123935 0.000000 15 H 2.123940 3.100531 2.514154 1.083466 0.000000 16 H 2.126097 2.524067 3.100520 1.081629 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182341 1.9906811 1.4980736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318990998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180810799E-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 -0.000104026 -0.000011110 -0.000030344 2 1 -0.000008878 0.000001404 -0.000012444 3 1 -0.000008513 -0.000000767 -0.000001495 4 6 -0.000158246 0.000009440 0.000040635 5 1 -0.000013400 -0.000002024 0.000014306 6 6 -0.000154247 -0.000007154 0.000034701 7 1 -0.000013571 0.000001042 0.000010596 8 6 -0.000106118 0.000008513 -0.000027271 9 1 -0.000008529 -0.000000751 -0.000008973 10 1 -0.000008306 0.000000568 -0.000002110 11 6 0.000253423 0.000197821 -0.000005528 12 1 -0.000215426 -0.000136112 -0.000182904 13 1 0.000254158 -0.000129020 0.000177872 14 6 0.000250911 -0.000197171 -0.000004191 15 1 0.000255226 0.000131411 0.000179033 16 1 -0.000214456 0.000133910 -0.000181882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255226 RMS 0.000121189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579933696 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846370 1.504612 0.629351 2 1 0 -0.208877 1.117415 1.412443 3 1 0 -0.876426 2.583965 0.600309 4 6 0 -1.529372 0.733003 -0.220012 5 1 0 -2.157710 1.183282 -0.994857 6 6 0 -1.527163 -0.735319 -0.220989 7 1 0 -2.151675 -1.186454 -0.998425 8 6 0 -0.844685 -1.506001 0.629637 9 1 0 -0.210982 -1.117939 1.415365 10 1 0 -0.871479 -2.585401 0.599141 11 6 0 2.265185 0.665457 -0.423585 12 1 0 3.055793 1.264605 0.006091 13 1 0 1.467762 1.258032 -0.854426 14 6 0 2.266188 -0.661915 -0.422931 15 1 0 1.469643 -1.256117 -0.853153 16 1 0 3.057701 -1.259443 0.007336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081459 0.000000 3 H 1.080162 1.804426 0.000000 4 C 1.335399 2.134570 2.127282 0.000000 5 H 2.112088 3.097965 2.479548 1.094507 0.000000 6 C 2.490752 2.799750 3.480752 1.468324 2.162751 7 H 3.405189 3.859347 4.289321 2.162753 2.369747 8 C 3.010614 2.810578 4.090195 2.490751 3.405182 9 H 2.810571 2.235357 3.848536 2.799749 3.859344 10 H 4.090201 3.848551 5.169369 3.480752 4.289311 11 C 3.390373 3.113880 3.820831 3.800613 4.489598 12 H 3.958906 3.557747 4.190007 4.621413 5.309343 13 H 2.760001 2.823046 3.060976 3.108207 3.628961 14 C 3.935627 3.558168 4.632363 4.048857 4.827290 15 H 3.896583 3.685649 4.728935 3.653977 4.373607 16 H 4.823762 4.277185 5.531796 5.006272 5.845666 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134568 3.097960 1.081452 0.000000 10 H 2.127284 2.479550 1.080163 1.804417 0.000000 11 C 4.047853 4.823760 3.936470 3.562813 4.631706 12 H 5.005471 5.842470 4.824810 4.281867 5.531521 13 H 3.652981 4.369963 3.897401 3.689902 4.728307 14 C 3.799431 4.485961 3.390857 3.118279 3.819605 15 H 3.106719 3.624899 2.759931 2.826617 3.058922 16 H 4.620370 5.306079 3.959377 3.561862 4.188897 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123644 3.099712 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183638 1.9913792 1.4984486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418686797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172516884E-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 -0.000102121 -0.000000328 -0.000018514 2 1 -0.000003849 0.000000078 -0.000005418 3 1 -0.000009026 -0.000000008 -0.000001203 4 6 -0.000165222 -0.000000004 0.000032432 5 1 -0.000018882 -0.000000001 0.000006837 6 6 -0.000160160 -0.000000244 0.000027934 7 1 -0.000017229 -0.000000008 0.000005408 8 6 -0.000105083 -0.000000161 -0.000016621 9 1 -0.000005349 -0.000000135 -0.000004192 10 1 -0.000008644 -0.000000033 -0.000001607 11 6 0.000255517 0.000001414 -0.000011500 12 1 0.000040649 -0.000000821 -0.000040401 13 1 0.000002556 -0.000000790 0.000037942 14 6 0.000254106 -0.000000694 -0.000009346 15 1 0.000002318 0.000000891 0.000038305 16 1 0.000040421 0.000000844 -0.000040055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255517 RMS 0.000067296 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 = 0.0004672696 Magnitude of analytic gradient = 0.0004662377 Magnitude of difference = 0.0000055950 Angle between gradients (degrees)= 0.6750 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860217504 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23248 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853807 1.504579 0.628215 2 1 0 -0.212239 1.117445 1.408026 3 1 0 -0.884329 2.583946 0.599552 4 6 0 -1.541209 0.732999 -0.217620 5 1 0 -2.173815 1.183296 -0.989009 6 6 0 -1.538535 -0.735334 -0.219006 7 1 0 -2.165961 -1.186467 -0.994119 8 6 0 -0.852398 -1.506011 0.628674 9 1 0 -0.216000 -1.118034 1.412271 10 1 0 -0.878969 -2.585426 0.597947 11 6 0 2.283608 0.665483 -0.424669 12 1 0 3.089767 1.264620 -0.023417 13 1 0 1.470870 1.258035 -0.827449 14 6 0 2.284480 -0.661881 -0.423818 15 1 0 1.472492 -1.256024 -0.825786 16 1 0 3.091426 -1.259431 -0.021798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081475 0.000000 3 H 1.080178 1.804428 0.000000 4 C 1.335400 2.134639 2.127267 0.000000 5 H 2.112121 3.098047 2.479540 1.094532 0.000000 6 C 2.490752 2.799836 3.480752 1.468335 2.162782 7 H 3.405209 3.859448 4.289333 2.162779 2.369782 8 C 3.010591 2.810643 4.090185 2.490750 3.405204 9 H 2.810631 2.235486 3.848614 2.799830 3.859444 10 H 4.090194 3.848637 5.169374 3.480754 4.289326 11 C 3.414091 3.129263 3.842570 3.831011 4.522745 12 H 4.004246 3.601934 4.233456 4.665434 5.352035 13 H 2.753882 2.801779 3.056359 3.117719 3.649029 14 C 3.955903 3.571450 4.650164 4.077266 4.858036 15 H 3.891878 3.669003 4.725627 3.661757 4.390043 16 H 4.860775 4.313715 5.564552 5.046725 5.884316 6 7 8 9 10 6 C 0.000000 7 H 1.094525 0.000000 8 C 1.335398 2.112110 0.000000 9 H 2.134625 3.098022 1.081459 0.000000 10 H 2.127270 2.479537 1.080179 1.804408 0.000000 11 C 4.075949 4.853107 3.957203 3.578173 4.649306 12 H 5.045716 5.879861 4.862334 4.320456 5.564154 13 H 3.660633 4.385192 3.893304 3.675266 4.725006 14 C 3.829201 4.517395 3.414718 3.135554 3.840760 15 H 3.115378 3.643009 2.753736 2.806946 3.053472 16 H 4.663701 5.347041 4.004706 3.607716 4.231594 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 H 1.083462 1.807578 0.000000 14 C 1.327365 2.126080 2.123901 0.000000 15 H 2.123910 3.100487 2.514060 1.083470 0.000000 16 H 2.126069 2.524052 3.100469 1.081595 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259268 1.9635383 1.4816577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9575469439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771096976E-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 -0.000097176 -0.000008275 -0.000019745 2 1 -0.000008185 0.000001117 -0.000009472 3 1 -0.000008100 -0.000000618 -0.000000712 4 6 -0.000138913 0.000006926 0.000033725 5 1 -0.000011762 -0.000001685 0.000011425 6 6 -0.000133156 -0.000003935 0.000025507 7 1 -0.000011749 0.000000460 0.000006514 8 6 -0.000100268 0.000004901 -0.000015550 9 1 -0.000007984 -0.000000324 -0.000004928 10 1 -0.000007789 0.000000381 -0.000001550 11 6 0.000228899 0.000183408 -0.000009885 12 1 -0.000208202 -0.000126540 -0.000158919 13 1 0.000242074 -0.000119036 0.000153550 14 6 0.000224702 -0.000182609 -0.000007915 15 1 0.000244015 0.000122509 0.000155301 16 1 -0.000206405 0.000123319 -0.000157346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244015 RMS 0.000111071 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575212722 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853738 1.504584 0.628256 2 1 0 -0.212478 1.117456 1.408310 3 1 0 -0.884222 2.583951 0.599554 4 6 0 -1.540861 0.732999 -0.217785 5 1 0 -2.173187 1.183296 -0.989389 6 6 0 -1.538204 -0.735333 -0.219160 7 1 0 -2.165399 -1.186466 -0.994453 8 6 0 -0.852318 -1.506016 0.628709 9 1 0 -0.216177 -1.118046 1.412513 10 1 0 -0.878877 -2.585431 0.597960 11 6 0 2.283216 0.665483 -0.424556 12 1 0 3.089911 1.264605 -0.025833 13 1 0 1.469960 1.258041 -0.824851 14 6 0 2.284089 -0.661882 -0.423704 15 1 0 1.471584 -1.256017 -0.823187 16 1 0 3.091572 -1.259430 -0.024215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081464 0.000000 3 H 1.080179 1.804421 0.000000 4 C 1.335391 2.134617 2.127262 0.000000 5 H 2.112096 3.098011 2.479517 1.094521 0.000000 6 C 2.490751 2.799827 3.480752 1.468335 2.162775 7 H 3.405201 3.859433 4.289327 2.162778 2.369780 8 C 3.010601 2.810654 4.090196 2.490749 3.405192 9 H 2.810646 2.235508 3.848632 2.799826 3.859429 10 H 4.090205 3.848652 5.169385 3.480753 4.289314 11 C 3.413646 3.129243 3.842132 3.830258 4.521802 12 H 4.004721 3.603359 4.233853 4.665137 5.351191 13 H 2.751704 2.799530 3.054364 3.115966 3.647627 14 C 3.955522 3.571438 4.649805 4.076560 4.857159 15 H 3.890338 3.667290 4.724338 3.660262 4.388875 16 H 4.861169 4.314911 5.564854 5.046452 5.883549 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134614 3.098005 1.081455 0.000000 10 H 2.127265 2.479520 1.080179 1.804408 0.000000 11 C 4.075257 4.852285 3.956810 3.578095 4.648958 12 H 5.045451 5.879137 4.862709 4.321584 5.564456 13 H 3.659160 4.384087 3.891764 3.673506 4.723738 14 C 3.828467 4.516513 3.414262 3.135461 3.840338 15 H 3.113644 3.641677 2.751548 2.804626 3.051502 16 H 4.663422 5.346254 4.005169 3.609069 4.232002 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099726 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260476 1.9641867 1.4820076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9668520146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763860468E-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 -0.000096893 -0.000000446 -0.000010451 2 1 -0.000004478 0.000000047 -0.000003909 3 1 -0.000008651 -0.000000023 -0.000000462 4 6 -0.000143962 -0.000000021 0.000027787 5 1 -0.000015993 0.000000007 0.000005582 6 6 -0.000136852 -0.000000210 0.000021431 7 1 -0.000013662 -0.000000002 0.000003565 8 6 -0.000101143 -0.000000237 -0.000007808 9 1 -0.000006600 -0.000000135 -0.000002180 10 1 -0.000008122 -0.000000037 -0.000001036 11 6 0.000230580 0.000001478 -0.000015296 12 1 0.000034436 -0.000000801 -0.000035919 13 1 0.000004581 -0.000000705 0.000032818 14 6 0.000228444 -0.000000578 -0.000012080 15 1 0.000004226 0.000000870 0.000033359 16 1 0.000034091 0.000000792 -0.000035402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230580 RMS 0.000060216 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 = 0.0004179782 Magnitude of analytic gradient = 0.0004171866 Magnitude of difference = 0.0000051455 Angle between gradients (degrees)= 0.6976 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867535366 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49363 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336850 1.405134 0.509479 2 1 0 -0.051103 1.043887 1.493303 3 1 0 -0.236188 2.477328 0.401935 4 6 0 -1.235922 0.698787 -0.282958 5 1 0 -1.826251 1.224156 -1.032957 6 6 0 -1.234733 -0.700624 -0.283093 7 1 0 -1.824010 -1.226829 -1.033335 8 6 0 -0.334643 -1.405649 0.509391 9 1 0 -0.049931 -1.044197 1.493450 10 1 0 -0.232193 -2.477650 0.401590 11 6 0 1.466295 0.699289 -0.243480 12 1 0 2.019586 1.246143 0.510413 13 1 0 1.328128 1.241223 -1.171837 14 6 0 1.467534 -0.697089 -0.243131 15 1 0 1.330516 -1.239745 -1.171240 16 1 0 2.021853 -1.242514 0.511042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086307 0.000000 3 H 1.082265 1.811103 0.000000 4 C 1.391119 2.162867 2.152151 0.000000 5 H 2.151785 3.092837 2.481462 1.089495 0.000000 6 C 2.422516 2.756789 3.400843 1.399411 2.148713 7 H 3.393987 3.831873 4.278079 2.148700 2.450986 8 C 2.810784 2.654939 3.885710 2.422554 3.394054 9 H 2.655136 2.088084 3.691508 2.756844 3.831901 10 H 3.885692 3.691321 4.954979 3.400856 4.278120 11 C 2.077618 2.331879 2.544883 2.702505 3.426313 12 H 2.361794 2.301029 2.572178 3.395198 4.144024 13 H 2.371886 3.007357 2.540040 2.767435 3.157482 14 C 2.870813 2.890062 3.660014 3.042816 3.894101 15 H 3.549692 3.771424 4.329673 3.336698 4.006883 16 H 3.545917 3.238767 4.352916 3.874556 4.824552 6 7 8 9 10 6 C 0.000000 7 H 1.089496 0.000000 8 C 1.391134 2.151789 0.000000 9 H 2.162846 3.092790 1.086314 0.000000 10 H 2.152138 2.481420 1.082268 1.811122 0.000000 11 C 3.042512 3.893573 2.870706 2.890607 3.659770 12 H 3.874293 4.824104 3.546039 3.239586 4.353043 13 H 3.336000 4.005801 3.549262 3.771730 4.329005 14 C 2.702565 3.426267 2.077544 2.332144 2.544629 15 H 2.767663 3.157565 2.371666 3.007398 2.539343 16 H 3.395534 4.144395 2.362137 2.301465 2.572598 11 12 13 14 15 11 C 0.000000 12 H 1.083298 0.000000 13 H 1.083803 1.818819 0.000000 14 C 1.396379 2.156094 2.153829 0.000000 15 H 2.153840 3.079353 2.480969 1.083806 0.000000 16 H 2.156050 2.488659 3.079332 1.083299 1.818799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150222 3.9045618 2.4736206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646046746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.002129 -0.000003 0.000321 Rot= 0.999953 0.000000 0.009671 0.000004 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554009558 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.015778414 -0.003670380 -0.003225524 2 1 -0.001170420 0.000426582 0.000494434 3 1 0.000256756 -0.000206506 -0.000179265 4 6 -0.002101304 -0.005659514 -0.002593275 5 1 -0.000443092 0.000182686 0.000569829 6 6 -0.002112341 0.005650289 -0.002591300 7 1 -0.000445655 -0.000184162 0.000572318 8 6 0.015774647 0.003693406 -0.003226557 9 1 -0.001155743 -0.000425737 0.000482479 10 1 0.000254377 0.000204929 -0.000174081 11 6 -0.013994254 0.008103016 0.005649622 12 1 0.000815679 -0.000326581 -0.000492389 13 1 0.000866224 -0.000317251 -0.000222190 14 6 -0.013990075 -0.008115110 0.005646562 15 1 0.000867306 0.000321450 -0.000224730 16 1 0.000799481 0.000322881 -0.000485934 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778414 RMS 0.005057203 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 = 0.000018825 at pt 46 Maximum DWI gradient std dev = 0.026727851 at pt 35 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319575 1.401124 0.505684 2 1 0 -0.066087 1.049001 1.502008 3 1 0 -0.233266 2.475065 0.399716 4 6 0 -1.238180 0.692625 -0.285755 5 1 0 -1.832641 1.226941 -1.025604 6 6 0 -1.237005 -0.694473 -0.285887 7 1 0 -1.830437 -1.229638 -1.025949 8 6 0 -0.317371 -1.401615 0.505593 9 1 0 -0.064768 -1.049292 1.502068 10 1 0 -0.229309 -2.475398 0.399427 11 6 0 1.450865 0.707932 -0.237214 12 1 0 2.031619 1.242787 0.504930 13 1 0 1.339601 1.237939 -1.176285 14 6 0 1.452106 -0.705746 -0.236872 15 1 0 1.342003 -1.236412 -1.175712 16 1 0 2.033731 -1.239178 0.505615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086697 0.000000 3 H 1.082602 1.810153 0.000000 4 C 1.404344 2.167234 2.157966 0.000000 5 H 2.159756 3.088883 2.479385 1.089152 0.000000 6 C 2.420700 2.758137 3.394630 1.387098 2.143314 7 H 3.398457 3.833495 4.278819 2.143303 2.456580 8 C 2.802740 2.657349 3.879037 2.420736 3.398516 9 H 2.657489 2.098293 3.696575 2.758167 3.833502 10 H 3.879028 3.696446 4.950464 3.394652 4.278867 11 C 2.041291 2.332888 2.522843 2.689526 3.416480 12 H 2.356519 2.330684 2.580558 3.408731 4.156355 13 H 2.368231 3.030662 2.547189 2.781253 3.175837 14 C 2.851166 2.899612 3.655582 3.032404 3.891907 15 H 3.541826 3.791572 4.328800 3.342237 4.021070 16 H 3.536841 3.261564 4.352710 3.881176 4.834791 6 7 8 9 10 6 C 0.000000 7 H 1.089152 0.000000 8 C 1.404356 2.159760 0.000000 9 H 2.167215 3.088848 1.086694 0.000000 10 H 2.157963 2.479360 1.082606 1.810157 0.000000 11 C 3.032121 3.891429 2.851072 2.900014 3.655391 12 H 3.881014 4.834454 3.537035 3.262322 4.352910 13 H 3.341545 4.020034 3.541401 3.791736 4.328189 14 C 2.689582 3.416459 2.041210 2.332990 2.522638 15 H 2.781505 3.175980 2.368037 3.030598 2.546600 16 H 3.408943 4.156629 2.356707 2.330809 2.580865 11 12 13 14 15 11 C 0.000000 12 H 1.083570 0.000000 13 H 1.084040 1.818075 0.000000 14 C 1.413679 2.163997 2.161728 0.000000 15 H 2.161736 3.073525 2.474353 1.084044 0.000000 16 H 2.163970 2.481966 3.073551 1.083570 1.818064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260337 3.9382876 2.4886608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406946144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107301059144 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.032888894 -0.007830444 -0.007417575 2 1 -0.002362501 0.000872003 0.001121209 3 1 0.000493693 -0.000407280 -0.000363542 4 6 -0.004016094 -0.010450709 -0.005165175 5 1 -0.001040759 0.000451288 0.001252887 6 6 -0.004037418 0.010438638 -0.005160312 7 1 -0.001043532 -0.000454062 0.001255711 8 6 0.032880955 0.007878381 -0.007419027 9 1 -0.002353878 -0.000872957 0.001118268 10 1 0.000489989 0.000407093 -0.000360035 11 6 -0.029479443 0.016231387 0.012076788 12 1 0.001765779 -0.000646915 -0.000964055 13 1 0.001761617 -0.000633945 -0.000540938 14 6 -0.029467039 -0.016268489 0.012068573 15 1 0.001762838 0.000639431 -0.000542548 16 1 0.001756898 0.000646580 -0.000960229 ------------------------------------------------------------------- Cartesian Forces: Max 0.032888894 RMS 0.010503598 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 = 0.000013456 at pt 17 Maximum DWI gradient std dev = 0.010489364 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302199 1.397041 0.501657 2 1 0 -0.080634 1.054323 1.509564 3 1 0 -0.230217 2.472719 0.397465 4 6 0 -1.240274 0.687265 -0.288483 5 1 0 -1.839571 1.229997 -1.017580 6 6 0 -1.239110 -0.689119 -0.288613 7 1 0 -1.837381 -1.232711 -1.017911 8 6 0 -0.299999 -1.397506 0.501566 9 1 0 -0.079274 -1.054627 1.509604 10 1 0 -0.226280 -2.473053 0.397194 11 6 0 1.435260 0.716441 -0.230783 12 1 0 2.043052 1.238908 0.499260 13 1 0 1.350483 1.234105 -1.180087 14 6 0 1.436510 -0.714276 -0.230444 15 1 0 1.352893 -1.232547 -1.179524 16 1 0 2.045115 -1.235295 0.499960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087393 0.000000 3 H 1.083106 1.808586 0.000000 4 C 1.417070 2.170822 2.163004 0.000000 5 H 2.167832 3.084020 2.477242 1.088714 0.000000 6 C 2.419585 2.759546 3.389068 1.376384 2.138914 7 H 3.403156 3.834686 4.279775 2.138904 2.462709 8 C 2.794549 2.660010 3.872254 2.419621 3.403213 9 H 2.660137 2.108951 3.701595 2.759570 3.834685 10 H 3.872248 3.701481 4.945773 3.389092 4.279821 11 C 2.004607 2.332576 2.500604 2.676315 3.406950 12 H 2.350577 2.358989 2.588514 3.421269 4.168410 13 H 2.363508 3.051990 2.553713 2.793925 3.194193 14 C 2.831384 2.908143 3.650915 3.022061 3.890049 15 H 3.532766 3.809984 4.326908 3.347260 4.035118 16 H 3.526908 3.283361 4.351667 3.887372 4.844727 6 7 8 9 10 6 C 0.000000 7 H 1.088713 0.000000 8 C 1.417083 2.167835 0.000000 9 H 2.170806 3.083988 1.087394 0.000000 10 H 2.163001 2.477219 1.083110 1.808590 0.000000 11 C 3.021787 3.889594 2.831296 2.908512 3.650746 12 H 3.887238 4.844426 3.527120 3.284108 4.351889 13 H 3.346567 4.034100 3.532341 3.810110 4.326317 14 C 2.676370 3.406940 2.004521 2.332640 2.500419 15 H 2.794194 3.194365 2.363330 3.051913 2.553171 16 H 3.421446 4.168659 2.350718 2.359036 2.588792 11 12 13 14 15 11 C 0.000000 12 H 1.084133 0.000000 13 H 1.084593 1.816558 0.000000 14 C 1.430717 2.171471 2.169196 0.000000 15 H 2.169205 3.066387 2.466654 1.084597 0.000000 16 H 2.171447 2.474204 3.066433 1.084137 1.816548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372792 3.9731261 2.5035541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270639186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100382663940 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=9.20D-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=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 0.046264056 -0.011385148 -0.011342901 2 1 -0.003179419 0.001234752 0.001423806 3 1 0.000735437 -0.000572593 -0.000535395 4 6 -0.004960924 -0.012416497 -0.006884191 5 1 -0.001584560 0.000712767 0.001895906 6 6 -0.004985337 0.012403195 -0.006878651 7 1 -0.001587142 -0.000716649 0.001898721 8 6 0.046252040 0.011454441 -0.011339909 9 1 -0.003172229 -0.001237989 0.001420087 10 1 0.000731306 0.000572720 -0.000532100 11 6 -0.041956991 0.021908288 0.017446537 12 1 0.002376790 -0.000977518 -0.001339949 13 1 0.002317105 -0.000960729 -0.000664873 14 6 -0.041936155 -0.021965117 0.017437077 15 1 0.002318475 0.000967357 -0.000666855 16 1 0.002367547 0.000978723 -0.001337310 ------------------------------------------------------------------- Cartesian Forces: Max 0.046264056 RMS 0.014728689 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006506456 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284727 1.392683 0.497177 2 1 0 -0.094424 1.059744 1.515851 3 1 0 -0.226685 2.470155 0.394949 4 6 0 -1.242014 0.682913 -0.291010 5 1 0 -1.846952 1.233385 -1.008802 6 6 0 -1.240859 -0.684771 -0.291137 7 1 0 -1.844772 -1.236117 -1.009122 8 6 0 -0.282532 -1.393121 0.497087 9 1 0 -0.093036 -1.060063 1.515875 10 1 0 -0.222766 -2.470488 0.394691 11 6 0 1.419302 0.724501 -0.224102 12 1 0 2.053518 1.234495 0.493521 13 1 0 1.360406 1.229746 -1.183035 14 6 0 1.420560 -0.722357 -0.223766 15 1 0 1.362822 -1.228160 -1.182481 16 1 0 2.055543 -1.230876 0.494231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088467 0.000000 3 H 1.083867 1.806426 0.000000 4 C 1.428779 2.173410 2.166949 0.000000 5 H 2.175752 3.078211 2.474951 1.088208 0.000000 6 C 2.418975 2.760951 3.384202 1.367685 2.135818 7 H 3.407824 3.835386 4.280896 2.135809 2.469503 8 C 2.785805 2.662670 3.865030 2.419012 3.407881 9 H 2.662790 2.119807 3.706316 2.760969 3.835378 10 H 3.865026 3.706212 4.940645 3.384227 4.280941 11 C 1.967340 2.330491 2.477864 2.662482 3.397519 12 H 2.343593 2.385236 2.595361 3.432239 4.179790 13 H 2.357143 3.070736 2.558810 2.804876 3.212089 14 C 2.810899 2.915017 3.645320 3.011413 3.888167 15 H 3.522000 3.826103 4.323465 3.351431 4.048706 16 H 3.515669 3.303483 4.349259 3.892695 4.853984 6 7 8 9 10 6 C 0.000000 7 H 1.088207 0.000000 8 C 1.428792 2.175755 0.000000 9 H 2.173392 3.078179 1.088469 0.000000 10 H 2.166947 2.474928 1.083871 1.806428 0.000000 11 C 3.011146 3.887732 2.810814 2.915365 3.645167 12 H 3.892582 4.853713 3.515895 3.304225 4.349498 13 H 3.350737 4.047702 3.521575 3.826204 4.322891 14 C 2.662536 3.397517 1.967251 2.330530 2.477694 15 H 2.805159 3.212285 2.356980 3.070653 2.558308 16 H 3.432389 4.180018 2.343700 2.385231 2.595619 11 12 13 14 15 11 C 0.000000 12 H 1.085038 0.000000 13 H 1.085493 1.814185 0.000000 14 C 1.446858 2.178167 2.175895 0.000000 15 H 2.175905 3.057894 2.457907 1.085497 0.000000 16 H 2.178142 2.465372 3.057956 1.085042 1.814176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499448 4.0103872 2.5189113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346429448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916092827472E-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=8.16D-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 0.054809031 -0.014198387 -0.014763187 2 1 -0.003510352 0.001456842 0.001372628 3 1 0.001006608 -0.000720589 -0.000704099 4 6 -0.004788933 -0.011853401 -0.007530399 5 1 -0.001974854 0.000924640 0.002426491 6 6 -0.004812114 0.011840405 -0.007524655 7 1 -0.001977019 -0.000929273 0.002429219 8 6 0.054792433 0.014280964 -0.014757705 9 1 -0.003503726 -0.001460916 0.001369183 10 1 0.001002262 0.000721178 -0.000700970 11 6 -0.050515634 0.024435607 0.021336838 12 1 0.002534293 -0.001270178 -0.001562513 13 1 0.002451303 -0.001248863 -0.000576792 14 6 -0.050490878 -0.024505547 0.021325041 15 1 0.002452595 0.001256066 -0.000578931 16 1 0.002524985 0.001271452 -0.001560149 ------------------------------------------------------------------- Cartesian Forces: Max 0.054809031 RMS 0.017435083 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 = 0.000018832 at pt 45 Maximum DWI gradient std dev = 0.004532550 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267213 1.388039 0.492222 2 1 0 -0.107164 1.065150 1.520753 3 1 0 -0.222522 2.467353 0.392098 4 6 0 -1.243368 0.679490 -0.293314 5 1 0 -1.854654 1.237073 -0.999279 6 6 0 -1.242219 -0.681352 -0.293440 7 1 0 -1.852480 -1.239823 -0.999590 8 6 0 -0.265024 -1.388451 0.492135 9 1 0 -0.105754 -1.065485 1.520765 10 1 0 -0.218618 -2.467683 0.391852 11 6 0 1.403012 0.732033 -0.217172 12 1 0 2.062708 1.229598 0.487858 13 1 0 1.369096 1.224909 -1.185032 14 6 0 1.404277 -0.729912 -0.216840 15 1 0 1.371517 -1.223296 -1.184486 16 1 0 2.064699 -1.225973 0.488576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 H 1.084869 1.803702 0.000000 4 C 1.439440 2.174978 2.169878 0.000000 5 H 2.183422 3.071455 2.472524 1.087638 0.000000 6 C 2.418735 2.762230 3.379954 1.360842 2.133926 7 H 3.412365 3.835512 4.282139 2.133918 2.476897 8 C 2.776492 2.665171 3.857336 2.418774 3.412421 9 H 2.665286 2.130636 3.710589 2.762243 3.835498 10 H 3.857335 3.710492 4.935038 3.379980 4.282181 11 C 1.929569 2.326366 2.454569 2.647996 3.388088 12 H 2.335306 2.408788 2.600670 3.441364 4.190150 13 H 2.348894 3.086444 2.562081 2.813826 3.229120 14 C 2.789689 2.919920 3.638652 3.000381 3.886112 15 H 3.509396 3.839506 4.318272 3.354461 4.061514 16 H 3.502983 3.321389 4.345267 3.896851 4.862266 6 7 8 9 10 6 C 0.000000 7 H 1.087638 0.000000 8 C 1.439454 2.183426 0.000000 9 H 2.174960 3.071422 1.089842 0.000000 10 H 2.169876 2.472500 1.084874 1.803703 0.000000 11 C 3.000120 3.885695 2.789608 2.920251 3.638513 12 H 3.896755 4.862020 3.503218 3.322127 4.345521 13 H 3.353764 4.060523 3.508973 3.839586 4.317712 14 C 2.648050 3.388093 1.929478 2.326386 2.454413 15 H 2.814122 3.229337 2.348745 3.086360 2.561615 16 H 3.441492 4.190361 2.335385 2.408741 2.600911 11 12 13 14 15 11 C 0.000000 12 H 1.086202 0.000000 13 H 1.086660 1.810989 0.000000 14 C 1.461946 2.183989 2.181733 0.000000 15 H 2.181743 3.048142 2.448206 1.086665 0.000000 16 H 2.183964 2.455572 3.048221 1.086207 1.810979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643990 4.0503816 2.5348912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671884135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817322944825E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-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 0.059526172 -0.016288696 -0.017607205 2 1 -0.003470717 0.001555789 0.001108508 3 1 0.001286861 -0.000844641 -0.000866023 4 6 -0.003904601 -0.010037019 -0.007435300 5 1 -0.002219131 0.001082388 0.002843542 6 6 -0.003924593 0.010025367 -0.007429565 7 1 -0.002220839 -0.001087479 0.002846122 8 6 0.059505252 0.016378455 -0.017599901 9 1 -0.003464523 -0.001559945 0.001105442 10 1 0.001282459 0.000845743 -0.000863065 11 6 -0.055848047 0.024683219 0.023962435 12 1 0.002363608 -0.001498115 -0.001641391 13 1 0.002277483 -0.001474097 -0.000365181 14 6 -0.055822344 -0.024761204 0.023948225 15 1 0.002278506 0.001481323 -0.000367379 16 1 0.002354453 0.001498911 -0.001639264 ------------------------------------------------------------------- Cartesian Forces: Max 0.059526172 RMS 0.018977613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014010 at pt 45 Maximum DWI gradient std dev = 0.003305713 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249711 1.383139 0.486801 2 1 0 -0.118642 1.070455 1.524247 3 1 0 -0.217644 2.464320 0.388864 4 6 0 -1.244333 0.676858 -0.295395 5 1 0 -1.862569 1.241019 -0.989013 6 6 0 -1.243189 -0.678723 -0.295519 7 1 0 -1.860401 -1.243786 -0.989315 8 6 0 -0.247529 -1.383525 0.486716 9 1 0 -0.117211 -1.070803 1.524249 10 1 0 -0.213756 -2.464645 0.388628 11 6 0 1.386437 0.739007 -0.210010 12 1 0 2.070426 1.224286 0.482414 13 1 0 1.376367 1.219659 -1.186065 14 6 0 1.387710 -0.736910 -0.209683 15 1 0 1.378790 -1.218022 -1.185527 16 1 0 2.072386 -1.220660 0.483139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091441 0.000000 3 H 1.086081 1.800487 0.000000 4 C 1.449116 2.175590 2.171939 0.000000 5 H 2.190785 3.063797 2.469978 1.087014 0.000000 6 C 2.418739 2.763291 3.376217 1.355581 2.133067 7 H 3.416721 3.835027 4.283466 2.133059 2.484806 8 C 2.766665 2.667414 3.849205 2.418780 3.416777 9 H 2.667524 2.141258 3.714334 2.763300 3.835007 10 H 3.849205 3.714244 4.928967 3.376243 4.283506 11 C 1.891411 2.320079 2.430727 2.632889 3.378595 12 H 2.325573 2.429218 2.604170 3.448520 4.199266 13 H 2.338661 3.098887 2.563290 2.820637 3.244995 14 C 2.767823 2.922700 3.630880 2.988935 3.883796 15 H 3.494959 3.849974 4.311259 3.356141 4.073317 16 H 3.488828 3.336722 4.339609 3.899656 4.869391 6 7 8 9 10 6 C 0.000000 7 H 1.087014 0.000000 8 C 1.449130 2.190788 0.000000 9 H 2.175571 3.063762 1.091445 0.000000 10 H 2.171936 2.469952 1.086086 1.800487 0.000000 11 C 2.988680 3.883394 2.767746 2.923017 3.630754 12 H 3.899573 4.869166 3.489071 3.337456 4.339873 13 H 3.355443 4.072338 3.494538 3.850037 4.310712 14 C 2.632942 3.378605 1.891319 2.320084 2.430584 15 H 2.820945 3.245231 2.338526 3.098802 2.562856 16 H 3.448629 4.199461 2.325628 2.429136 2.604396 11 12 13 14 15 11 C 0.000000 12 H 1.087560 0.000000 13 H 1.088030 1.807086 0.000000 14 C 1.475918 2.188924 2.186689 0.000000 15 H 2.186700 3.037311 2.437682 1.088035 0.000000 16 H 2.188898 2.444947 3.037406 1.087565 1.807077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808227 4.0932070 2.5515601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264267758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712880972615E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.061483763 -0.017668954 -0.019821904 2 1 -0.003194860 0.001566197 0.000750375 3 1 0.001550527 -0.000936227 -0.001014787 4 6 -0.002702135 -0.007935096 -0.006940273 5 1 -0.002347477 0.001189608 0.003164084 6 6 -0.002718601 0.007925260 -0.006934613 7 1 -0.002348761 -0.001194933 0.003166484 8 6 0.061459018 0.017761475 -0.019813206 9 1 -0.003189096 -0.001569992 0.000747719 10 1 0.001546189 0.000937836 -0.001012002 11 6 -0.058699833 0.023575131 0.025577177 12 1 0.002001265 -0.001655631 -0.001606872 13 1 0.001920816 -0.001633027 -0.000107863 14 6 -0.058674761 -0.023657243 0.025560761 15 1 0.001921459 0.001639887 -0.000110072 16 1 0.001992486 0.001655710 -0.001605008 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483763 RMS 0.019695084 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002477014 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 = 1.56761 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232269 1.378029 0.480941 2 1 0 -0.128741 1.075606 1.526389 3 1 0 -0.212023 2.461086 0.385215 4 6 0 -1.244921 0.674861 -0.297266 5 1 0 -1.870624 1.245182 -0.977992 6 6 0 -1.243782 -0.676729 -0.297389 7 1 0 -1.868460 -1.247968 -0.978286 8 6 0 -0.230094 -1.378389 0.480859 9 1 0 -0.127292 -1.075966 1.526383 10 1 0 -0.208149 -2.461405 0.384987 11 6 0 1.369637 0.745425 -0.202639 12 1 0 2.076592 1.218639 0.477313 13 1 0 1.382132 1.214058 -1.186182 14 6 0 1.370917 -0.743351 -0.202317 15 1 0 1.384558 -1.212400 -1.185651 16 1 0 2.078523 -1.215013 0.478044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093224 0.000000 3 H 1.087467 1.796878 0.000000 4 C 1.457915 2.175356 2.173306 0.000000 5 H 2.197804 3.055296 2.467329 1.086351 0.000000 6 C 2.418881 2.764083 3.372885 1.351590 2.133047 7 H 3.420866 3.833929 4.284856 2.133040 2.493150 8 C 2.756419 2.669363 3.840708 2.418923 3.420922 9 H 2.669468 2.151573 3.717550 2.764089 3.833905 10 H 3.840709 3.717466 4.922493 3.372911 4.284894 11 C 1.852990 2.311644 2.406390 2.617222 3.369009 12 H 2.314359 2.446327 2.605747 3.453711 4.207034 13 H 2.326473 3.108046 2.562362 2.825299 3.259561 14 C 2.745414 2.923355 3.622058 2.977070 3.881175 15 H 3.478790 3.857487 4.302463 3.356358 4.083998 16 H 3.473275 3.349325 4.332312 3.901027 4.875281 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 C 1.457930 2.197807 0.000000 9 H 2.175335 3.055260 1.093228 0.000000 10 H 2.173302 2.467301 1.087473 1.796876 0.000000 11 C 2.976820 3.880788 2.745340 2.923659 3.621943 12 H 3.900957 4.875075 3.473524 3.350054 4.332585 13 H 3.355660 4.083031 3.478373 3.857535 4.301929 14 C 2.617274 3.369024 1.852900 2.311637 2.406259 15 H 2.825619 3.259814 2.326351 3.107963 2.561959 16 H 3.453803 4.207215 2.314393 2.446215 2.605959 11 12 13 14 15 11 C 0.000000 12 H 1.089060 0.000000 13 H 1.089554 1.802640 0.000000 14 C 1.488776 2.193007 2.190791 0.000000 15 H 2.190802 3.025609 2.426459 1.089559 0.000000 16 H 2.192981 2.433653 3.025722 1.089065 1.802630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992535 4.1388196 2.5689179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125287944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606564530738E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.061373555 -0.018355330 -0.021374977 2 1 -0.002785771 0.001519005 0.000374843 3 1 0.001776616 -0.000990220 -0.001145808 4 6 -0.001427210 -0.006019415 -0.006258461 5 1 -0.002387153 0.001251562 0.003403057 6 6 -0.001440620 0.006011493 -0.006252892 7 1 -0.002388068 -0.001256944 0.003405270 8 6 0.061345601 0.018447297 -0.021365191 9 1 -0.002780466 -0.001522197 0.000372613 10 1 0.001772447 0.000992267 -0.001143209 11 6 -0.059563029 0.021705228 0.026346418 12 1 0.001548682 -0.001745944 -0.001489080 13 1 0.001477010 -0.001730731 0.000144480 14 6 -0.059539291 -0.021788327 0.026328166 15 1 0.001477236 0.001736994 0.000142295 16 1 0.001540461 0.001745263 -0.001487524 ------------------------------------------------------------------- Cartesian Forces: Max 0.061373555 RMS 0.019788402 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= -0.0038930067 Current lowest Hessian eigenvalue = 0.0003080635 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001968089 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82888 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214928 1.372765 0.474674 2 1 0 -0.137431 1.080594 1.527282 3 1 0 -0.205663 2.457697 0.381116 4 6 0 -1.245155 0.673352 -0.298947 5 1 0 -1.878779 1.249532 -0.966174 6 6 0 -1.244019 -0.675222 -0.299068 7 1 0 -1.876617 -1.252336 -0.966461 8 6 0 -0.212761 -1.373099 0.474595 9 1 0 -0.135964 -1.080964 1.527269 10 1 0 -0.201802 -2.458009 0.380897 11 6 0 1.352669 0.751306 -0.195083 12 1 0 2.081210 1.212722 0.472652 13 1 0 1.386392 1.208152 -1.185471 14 6 0 1.353955 -0.749255 -0.194766 15 1 0 1.388818 -1.206474 -1.184948 16 1 0 2.083115 -1.209099 0.473387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095150 0.000000 3 H 1.088997 1.792976 0.000000 4 C 1.465959 2.174399 2.174147 0.000000 5 H 2.204457 3.046007 2.464584 1.085659 0.000000 6 C 2.419082 2.764594 3.369869 1.348574 2.133689 7 H 3.424798 3.832243 4.286304 2.133682 2.501870 8 C 2.745865 2.671037 3.831943 2.419125 3.424854 9 H 2.671138 2.161559 3.720302 2.764596 3.832215 10 H 3.831944 3.720222 4.915707 3.369895 4.286340 11 C 1.814427 2.301167 2.381633 2.601067 3.359325 12 H 2.301710 2.460096 2.605404 3.457020 4.213442 13 H 2.312445 3.114054 2.559335 2.827892 3.272788 14 C 2.722593 2.921990 3.612283 2.964799 3.878245 15 H 3.461043 3.862163 4.291977 3.355079 4.093533 16 H 3.456447 3.359198 4.323472 3.900961 4.879939 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 C 1.465974 2.204460 0.000000 9 H 2.174377 3.045969 1.095154 0.000000 10 H 2.174143 2.464554 1.089003 1.792974 0.000000 11 C 2.964554 3.877872 2.722523 2.922282 3.612178 12 H 3.900902 4.879750 3.456700 3.359922 4.323751 13 H 3.354380 4.092578 3.460630 3.862198 4.291456 14 C 2.601120 3.359345 1.814338 2.301150 2.381513 15 H 2.828222 3.273057 2.312336 3.113973 2.558961 16 H 3.457098 4.213610 2.301726 2.459958 2.605604 11 12 13 14 15 11 C 0.000000 12 H 1.090664 0.000000 13 H 1.091198 1.797822 0.000000 14 C 1.500561 2.196292 2.194080 0.000000 15 H 2.194092 3.013229 2.414627 1.091203 0.000000 16 H 2.196267 2.421821 3.013359 1.090669 1.797813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196285 4.1870970 2.5869188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246748765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501325210829E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.059569399 -0.018359675 -0.022239963 2 1 -0.002315891 0.001438380 0.000027651 3 1 0.001949596 -0.001003498 -0.001256085 4 6 -0.000214815 -0.004446495 -0.005502384 5 1 -0.002358690 0.001273225 0.003569189 6 6 -0.000225856 0.004440398 -0.005496898 7 1 -0.002359313 -0.001278529 0.003571211 8 6 0.059538955 0.018448355 -0.022229350 9 1 -0.002311078 -0.001440873 0.000025838 10 1 0.001945679 0.001005895 -0.001253676 11 6 -0.058705218 0.019396605 0.026354196 12 1 0.001075184 -0.001775241 -0.001313511 13 1 0.001013825 -0.001774634 0.000361829 14 6 -0.058683072 -0.019477954 0.026334559 15 1 0.001013634 0.001780180 0.000359682 16 1 0.001067660 0.001773863 -0.001312288 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569399 RMS 0.019354960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661241 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09016 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197724 1.367410 0.468030 2 1 0 -0.144745 1.085452 1.527047 3 1 0 -0.198575 2.454208 0.376522 4 6 0 -1.245055 0.672208 -0.300458 5 1 0 -1.887034 1.254055 -0.953475 6 6 0 -1.243922 -0.674079 -0.300578 7 1 0 -1.884874 -1.256878 -0.953756 8 6 0 -0.195567 -1.367718 0.467954 9 1 0 -0.143262 -1.085829 1.527028 10 1 0 -0.194728 -2.454511 0.376310 11 6 0 1.335583 0.756671 -0.187360 12 1 0 2.084343 1.206578 0.468502 13 1 0 1.389204 1.201956 -1.184035 14 6 0 1.336875 -0.754643 -0.187049 15 1 0 1.391628 -1.200260 -1.183520 16 1 0 2.086222 -1.202960 0.469241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097189 0.000000 3 H 1.090645 1.788882 0.000000 4 C 1.473357 2.172839 2.174614 0.000000 5 H 2.210723 3.035950 2.461738 1.084949 0.000000 6 C 2.419290 2.764842 3.367105 1.346287 2.134846 7 H 3.428532 3.830005 4.287820 2.134839 2.510933 8 C 2.735129 2.672509 3.823021 2.419334 3.428588 9 H 2.672606 2.171281 3.722713 2.764841 3.829973 10 H 3.823022 3.722637 4.908721 3.367131 4.287854 11 C 1.775829 2.288811 2.356531 2.584495 3.349564 12 H 2.287727 2.470631 2.603220 3.458575 4.218543 13 H 2.296745 3.117136 2.554313 2.828543 3.284753 14 C 2.699488 2.918779 3.601659 2.952139 3.875031 15 H 3.441887 3.864206 4.279908 3.352317 4.101976 16 H 3.438490 3.366451 4.313209 3.899499 4.883421 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473372 2.210725 0.000000 9 H 2.172817 3.035911 1.097194 0.000000 10 H 2.174609 2.461706 1.090650 1.788879 0.000000 11 C 2.951899 3.874671 2.699423 2.919060 3.601564 12 H 3.899448 4.883248 3.438748 3.367169 4.313494 13 H 3.351620 4.101034 3.441481 3.864230 4.279400 14 C 2.584548 3.349588 1.775744 2.288788 2.356423 15 H 2.828883 3.285036 2.296649 3.117058 2.553966 16 H 3.458640 4.218700 2.287729 2.470472 2.603410 11 12 13 14 15 11 C 0.000000 12 H 1.092343 0.000000 13 H 1.092939 1.792797 0.000000 14 C 1.511315 2.198828 2.196589 0.000000 15 H 2.196600 3.000317 2.402217 1.092944 0.000000 16 H 2.198804 2.409539 3.000463 1.092349 1.792787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418301 4.2378919 2.6054912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615680997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399750325288E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=9.85D-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 0.056233825 -0.017678902 -0.022382754 2 1 -0.001835438 0.001342574 -0.000264611 3 1 0.002057888 -0.000973811 -0.001343518 4 6 0.000860586 -0.003221631 -0.004725310 5 1 -0.002276549 0.001257964 0.003665237 6 6 0.000851216 0.003217152 -0.004719904 7 1 -0.002276960 -0.001263080 0.003667072 8 6 0.056201748 0.017761854 -0.022371588 9 1 -0.001831143 -0.001344359 -0.000266021 10 1 0.002054302 0.000976443 -0.001341307 11 6 -0.056232125 0.016804620 0.025625482 12 1 0.000627356 -0.001749757 -0.001100595 13 1 0.000578470 -0.001771389 0.000527324 14 6 -0.056211700 -0.016881683 0.025604986 15 1 0.000577892 0.001776184 0.000525231 16 1 0.000620630 0.001747820 -0.001099722 ------------------------------------------------------------------- Cartesian Forces: Max 0.056233825 RMS 0.018427984 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489363 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35144 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180695 1.362031 0.461031 2 1 0 -0.150763 1.090262 1.525805 3 1 0 -0.190760 2.450683 0.371348 4 6 0 -1.244635 0.671331 -0.301821 5 1 0 -1.895438 1.258753 -0.939740 6 6 0 -1.243505 -0.673203 -0.301938 7 1 0 -1.893279 -1.261594 -0.940014 8 6 0 -0.178548 -1.362314 0.460959 9 1 0 -0.149265 -1.090645 1.525782 10 1 0 -0.186925 -2.450976 0.371144 11 6 0 1.318424 0.761531 -0.179485 12 1 0 2.086081 1.200222 0.464918 13 1 0 1.390663 1.195449 -1.181982 14 6 0 1.319723 -0.759527 -0.179181 15 1 0 1.393085 -1.193736 -1.181474 16 1 0 2.087936 -1.196612 0.465660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099317 0.000000 3 H 1.092387 1.784690 0.000000 4 C 1.480196 2.170778 2.174834 0.000000 5 H 2.216568 3.025095 2.458776 1.084228 0.000000 6 C 2.419476 2.764876 3.364558 1.344534 2.136413 7 H 3.432096 3.827252 4.289435 2.136406 2.520348 8 C 2.724346 2.673911 3.814070 2.419522 3.432151 9 H 2.674005 2.180907 3.724976 2.764873 3.827217 10 H 3.814071 3.724905 4.901661 3.364585 4.289466 11 C 1.737302 2.274773 2.331156 2.567562 3.339780 12 H 2.272547 2.478113 2.599310 3.458509 4.222439 13 H 2.279563 3.117559 2.547420 2.827399 3.295626 14 C 2.676216 2.913936 3.590278 2.939103 3.871584 15 H 3.421484 3.863869 4.266336 3.348109 4.109443 16 H 3.419556 3.371272 4.301641 3.896700 4.885820 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480210 2.216568 0.000000 9 H 2.170755 3.025055 1.099322 0.000000 10 H 2.174828 2.458742 1.092392 1.784686 0.000000 11 C 2.938867 3.871238 2.676156 2.914207 3.590191 12 H 3.896657 4.885661 3.419818 3.371984 4.301930 13 H 3.347414 4.108515 3.421086 3.863883 4.265842 14 C 2.567617 3.339809 1.737223 2.274744 2.331061 15 H 2.827746 3.295922 2.279481 3.117484 2.547099 16 H 3.458564 4.222585 2.272538 2.477934 2.599492 11 12 13 14 15 11 C 0.000000 12 H 1.094076 0.000000 13 H 1.094762 1.787710 0.000000 14 C 1.521059 2.200633 2.198312 0.000000 15 H 2.198324 2.986953 2.389187 1.094766 0.000000 16 H 2.200610 2.396835 2.987117 1.094081 1.787701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657156 4.2910643 2.6245470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217566384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304358731126E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.051393871 -0.016290020 -0.021755331 2 1 -0.001379589 0.001245323 -0.000486706 3 1 0.002091966 -0.000898943 -0.001406340 4 6 0.001751887 -0.002292229 -0.003947366 5 1 -0.002150352 0.001206786 0.003688196 6 6 0.001743588 0.002289096 -0.003942048 7 1 -0.002150632 -0.001211615 0.003689852 8 6 0.051361253 0.016364904 -0.021743950 9 1 -0.001375826 -0.001246457 -0.000487742 10 1 0.002088783 0.000901684 -0.001404338 11 6 -0.052134463 0.013989314 0.024143320 12 1 0.000237046 -0.001673912 -0.000866129 13 1 0.000204087 -0.001725101 0.000631811 14 6 -0.052115973 -0.014059599 0.024122589 15 1 0.000203169 0.001729170 0.000629790 16 1 0.000231187 0.001671598 -0.000865607 ------------------------------------------------------------------- Cartesian Forces: Max 0.052134463 RMS 0.017001028 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431433 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61273 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163883 1.356715 0.453681 2 1 0 -0.155600 1.095178 1.523664 3 1 0 -0.182183 2.447202 0.365443 4 6 0 -1.243899 0.670647 -0.303049 5 1 0 -1.904109 1.263650 -0.924699 6 6 0 -1.242772 -0.672520 -0.303165 7 1 0 -1.901951 -1.266511 -0.924966 8 6 0 -0.161747 -1.356974 0.453612 9 1 0 -0.154089 -1.095565 1.523636 10 1 0 -0.178360 -2.447483 0.365248 11 6 0 1.301239 0.765874 -0.171461 12 1 0 2.086529 1.193633 0.461956 13 1 0 1.390888 1.188559 -1.179409 14 6 0 1.302543 -0.763893 -0.171163 15 1 0 1.393306 -1.186831 -1.178910 16 1 0 2.088361 -1.190033 0.462699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101515 0.000000 3 H 1.094204 1.780492 0.000000 4 C 1.486527 2.168294 2.174918 0.000000 5 H 2.221931 3.013328 2.455665 1.083502 0.000000 6 C 2.419631 2.764779 3.362225 1.343168 2.138324 7 H 3.435530 3.824017 4.291203 2.138316 2.530162 8 C 2.713690 2.675462 3.805253 2.419677 3.435584 9 H 2.675552 2.190743 3.727385 2.764773 3.823978 10 H 3.805254 3.727318 4.894687 3.362251 4.291233 11 C 1.698964 2.259263 2.305574 2.550316 3.330076 12 H 2.256328 2.482753 2.593801 3.456949 4.225269 13 H 2.261100 3.115598 2.538760 2.824596 3.305680 14 C 2.652888 2.907708 3.578196 2.925691 3.867992 15 H 3.399973 3.861423 4.251281 3.342485 4.116118 16 H 3.399796 3.373900 4.288858 3.892616 4.887254 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486541 2.221930 0.000000 9 H 2.168271 3.013287 1.101519 0.000000 10 H 2.174912 2.455629 1.094210 1.780488 0.000000 11 C 2.925460 3.867659 2.652834 2.907969 3.578119 12 H 3.892580 4.887109 3.400060 3.374605 4.289149 13 H 3.341794 4.115204 3.399585 3.861429 4.250801 14 C 2.550373 3.330109 1.698893 2.259232 2.305491 15 H 2.824952 3.305987 2.261033 3.115528 2.538465 16 H 3.456995 4.225406 2.256311 2.482558 2.593975 11 12 13 14 15 11 C 0.000000 12 H 1.095845 0.000000 13 H 1.096659 1.782701 0.000000 14 C 1.529767 2.201677 2.199189 0.000000 15 H 2.199201 2.973148 2.375391 1.096662 0.000000 16 H 2.201656 2.383667 2.973329 1.095850 1.782693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911305 4.3465010 2.6439797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9037922788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217779053002E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=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 0.044992206 -0.014150384 -0.020295305 2 1 -0.000973641 0.001157222 -0.000629470 3 1 0.002042175 -0.000776356 -0.001442553 4 6 0.002418017 -0.001591838 -0.003168984 5 1 -0.001985447 0.001117262 0.003628402 6 6 0.002410315 0.001589722 -0.003163772 7 1 -0.001985685 -0.001121714 0.003629885 8 6 0.044960512 0.014214875 -0.020284191 9 1 -0.000970410 -0.001157808 -0.000630167 10 1 0.002039472 0.000779071 -0.001440776 11 6 -0.046320749 0.010963236 0.021861095 12 1 -0.000072958 -0.001548935 -0.000622187 13 1 -0.000085017 -0.001635787 0.000670521 14 6 -0.046304673 -0.011024224 0.021840905 15 1 -0.000086216 0.001639199 0.000668599 16 1 -0.000077900 0.001546458 -0.000622004 ------------------------------------------------------------------- Cartesian Forces: Max 0.046320749 RMS 0.015043129 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509195 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87402 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147357 1.351592 0.445953 2 1 0 -0.159405 1.100479 1.520700 3 1 0 -0.172740 2.443880 0.358518 4 6 0 -1.242832 0.670104 -0.304150 5 1 0 -1.913277 1.268797 -0.907872 6 6 0 -1.241708 -0.671978 -0.304264 7 1 0 -1.911121 -1.271679 -0.908133 8 6 0 -0.145233 -1.351827 0.445889 9 1 0 -0.157879 -1.100867 1.520669 10 1 0 -0.168929 -2.444148 0.358331 11 6 0 1.284085 0.769638 -0.163277 12 1 0 2.085783 1.186743 0.459699 13 1 0 1.390008 1.181142 -1.176405 14 6 0 1.285396 -0.767679 -0.162987 15 1 0 1.392420 -1.179399 -1.175915 16 1 0 2.087595 -1.183154 0.460442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103759 0.000000 3 H 1.096076 1.776392 0.000000 4 C 1.492363 2.165436 2.174973 0.000000 5 H 2.226696 3.000393 2.452353 1.082779 0.000000 6 C 2.419765 2.764684 3.360140 1.342083 2.140551 7 H 3.438889 3.820323 4.293221 2.140544 2.540477 8 C 2.703419 2.677541 3.796812 2.419812 3.438942 9 H 2.677626 2.201347 3.730422 2.764675 3.820281 10 H 3.796812 3.730359 4.888029 3.360166 4.293249 11 C 1.660981 2.242521 2.279846 2.532798 3.320649 12 H 2.239259 2.484761 2.586805 3.453993 4.227230 13 H 2.241560 3.111521 2.528375 2.820255 3.315341 14 C 2.629619 2.900391 3.565423 2.911887 3.864402 15 H 3.377467 3.857167 4.234662 3.335445 4.122274 16 H 3.379372 3.374631 4.274912 3.887275 4.887875 6 7 8 9 10 6 C 0.000000 7 H 1.082780 0.000000 8 C 1.492374 2.226692 0.000000 9 H 2.165413 3.000352 1.103763 0.000000 10 H 2.174965 2.452314 1.096081 1.776389 0.000000 11 C 2.911661 3.864082 2.629572 2.900643 3.565354 12 H 3.887246 4.887744 3.379639 3.375328 4.275205 13 H 3.334759 4.121377 3.377090 3.857167 4.234198 14 C 2.532858 3.320689 1.660921 2.242489 2.279777 15 H 2.820618 3.315660 2.241508 3.111457 2.528104 16 H 3.454031 4.227358 2.239237 2.484554 2.586974 11 12 13 14 15 11 C 0.000000 12 H 1.097632 0.000000 13 H 1.098628 1.777912 0.000000 14 C 1.537318 2.201846 2.199060 0.000000 15 H 2.199072 2.958820 2.360543 1.098631 0.000000 16 H 2.201828 2.369898 2.959018 1.097637 1.777905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178952 4.4041200 2.6636389 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061466184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142848558888E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-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 0.036933089 -0.011204663 -0.017931182 2 1 -0.000636780 0.001086958 -0.000686958 3 1 0.001896006 -0.000603364 -0.001449157 4 6 0.002806561 -0.001057595 -0.002375625 5 1 -0.001782485 0.000981755 0.003466386 6 6 0.002799112 0.001056102 -0.002370551 7 1 -0.001782776 -0.000985734 0.003467708 8 6 0.036904344 0.011256465 -0.017921024 9 1 -0.000634060 -0.001087135 -0.000687367 10 1 0.001893873 0.000605908 -0.001447632 11 6 -0.038648497 0.007732378 0.018714868 12 1 -0.000284786 -0.001371232 -0.000378345 13 1 -0.000268835 -0.001497403 0.000641455 14 6 -0.038635737 -0.007781512 0.018696216 15 1 -0.000270244 0.001500245 0.000639680 16 1 -0.000288782 0.001368827 -0.000378472 ------------------------------------------------------------------- Cartesian Forces: Max 0.038648497 RMS 0.012512425 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813551 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13529 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131253 1.346902 0.437760 2 1 0 -0.162379 1.106734 1.516939 3 1 0 -0.162207 2.440925 0.349963 4 6 0 -1.241394 0.669664 -0.305107 5 1 0 -1.923418 1.274268 -0.888360 6 6 0 -1.240274 -0.671538 -0.305218 7 1 0 -1.921263 -1.277172 -0.888614 8 6 0 -0.129142 -1.347115 0.437701 9 1 0 -0.160839 -1.107123 1.516906 10 1 0 -0.158406 -2.441179 0.349784 11 6 0 1.267076 0.772673 -0.154897 12 1 0 2.083924 1.179420 0.458319 13 1 0 1.388186 1.172932 -1.173038 14 6 0 1.268391 -0.770735 -0.154616 15 1 0 1.390589 -1.171174 -1.172558 16 1 0 2.085714 -1.175844 0.459060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106018 0.000000 3 H 1.097977 1.772540 0.000000 4 C 1.497637 2.162210 2.175116 0.000000 5 H 2.230634 2.985765 2.448755 1.082076 0.000000 6 C 2.419926 2.764844 3.358410 1.341202 2.143106 7 H 3.442263 3.816198 4.295649 2.143099 2.551442 8 C 2.694017 2.680902 3.789200 2.419971 3.442312 9 H 2.680982 2.213858 3.735023 2.764833 3.816152 10 H 3.789200 3.734964 4.882106 3.358435 4.295675 11 C 1.623670 2.224854 2.254062 2.515073 3.311921 12 H 2.221594 2.484318 2.578417 3.449697 4.228633 13 H 2.221178 3.105577 2.516159 2.814476 3.325362 14 C 2.606587 2.892420 3.551897 2.897657 3.861097 15 H 3.354077 3.851489 4.216219 3.326934 4.128390 16 H 3.358518 3.373899 4.259820 3.880657 4.887917 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497647 2.230628 0.000000 9 H 2.162187 2.985723 1.106022 0.000000 10 H 2.175108 2.448715 1.097981 1.772537 0.000000 11 C 2.897437 3.860792 2.606548 2.892662 3.551837 12 H 3.880635 4.887801 3.358789 3.374588 4.260113 13 H 3.326256 4.127513 3.353714 3.851484 4.215772 14 C 2.515138 3.311968 1.623623 2.224824 2.254009 15 H 2.814845 3.325692 2.221142 3.105519 2.515914 16 H 3.449731 4.228754 2.221571 2.484101 2.578583 11 12 13 14 15 11 C 0.000000 12 H 1.099418 0.000000 13 H 1.100676 1.773534 0.000000 14 C 1.543408 2.200884 2.197584 0.000000 15 H 2.197596 2.943768 2.344107 1.100677 0.000000 16 H 2.200870 2.355265 2.943984 1.099422 1.773528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457184 4.4638302 2.6832360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264625127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826082801251E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.027158675 -0.007409214 -0.014601854 2 1 -0.000384672 0.001042342 -0.000655583 3 1 0.001633881 -0.000378734 -0.001420596 4 6 0.002829717 -0.000634695 -0.001534905 5 1 -0.001534230 0.000783454 0.003165054 6 6 0.002822329 0.000633331 -0.001530031 7 1 -0.001534682 -0.000786845 0.003166232 8 6 0.027135670 0.007446216 -0.014593628 9 1 -0.000382414 -0.001042281 -0.000655770 10 1 0.001632425 0.000380948 -0.001419368 11 6 -0.028980628 0.004357922 0.014646922 12 1 -0.000382604 -0.001129827 -0.000143661 13 1 -0.000326849 -0.001294107 0.000545836 14 6 -0.028972607 -0.004392732 0.014631118 15 1 -0.000328381 0.001296471 0.000544287 16 1 -0.000385631 0.001127749 -0.000144051 ------------------------------------------------------------------- Cartesian Forces: Max 0.028980628 RMS 0.009380984 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625372 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39652 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115927 1.343248 0.428847 2 1 0 -0.164879 1.115383 1.512290 3 1 0 -0.150121 2.438841 0.338242 4 6 0 -1.239509 0.669303 -0.305814 5 1 0 -1.935637 1.280111 -0.864262 6 6 0 -1.238394 -0.671178 -0.305922 7 1 0 -1.933487 -1.283042 -0.864506 8 6 0 -0.113830 -1.343441 0.428793 9 1 0 -0.163321 -1.115771 1.512256 10 1 0 -0.146330 -2.439079 0.338071 11 6 0 1.250544 0.774614 -0.146233 12 1 0 2.081002 1.171453 0.458272 13 1 0 1.385762 1.163432 -1.169333 14 6 0 1.251863 -0.772696 -0.145962 15 1 0 1.388152 -1.161656 -1.168866 16 1 0 2.082771 -1.167891 0.459009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108227 0.000000 3 H 1.099864 1.769222 0.000000 4 C 1.502120 2.158545 2.175508 0.000000 5 H 2.233263 2.968285 2.444737 1.081455 0.000000 6 C 2.420275 2.765887 3.357305 1.340481 2.146024 7 H 3.445821 3.811768 4.298768 2.146018 2.563153 8 C 2.686690 2.687450 3.783539 2.420317 3.445866 9 H 2.687526 2.231155 3.743494 2.765872 3.811718 10 H 3.783538 3.743439 4.877921 3.357330 4.298790 11 C 1.587862 2.206863 2.228503 2.497382 3.304972 12 H 2.203833 2.481548 2.568772 3.444093 4.230165 13 H 2.200361 3.098048 2.501677 2.807468 3.337421 14 C 2.584275 2.884753 3.537510 2.883027 3.858773 15 H 3.330088 3.845180 4.195382 3.316907 4.135527 16 H 3.337814 3.372636 4.243690 3.872696 4.887879 6 7 8 9 10 6 C 0.000000 7 H 1.081457 0.000000 8 C 1.502127 2.233254 0.000000 9 H 2.158521 2.968243 1.108230 0.000000 10 H 2.175500 2.444697 1.099868 1.769220 0.000000 11 C 2.882815 3.858486 2.584246 2.884988 3.537461 12 H 3.872683 4.887782 3.338091 3.373317 4.243984 13 H 3.316243 4.134678 3.329744 3.845172 4.194956 14 C 2.497453 3.305029 1.587832 2.206838 2.228467 15 H 2.807844 3.337763 2.200343 3.097997 2.501460 16 H 3.444122 4.230281 2.203812 2.481325 2.568936 11 12 13 14 15 11 C 0.000000 12 H 1.101167 0.000000 13 H 1.102813 1.769893 0.000000 14 C 1.547310 2.198246 2.194039 0.000000 15 H 2.194050 2.927630 2.325089 1.102813 0.000000 16 H 2.198237 2.339346 2.927864 1.101171 1.769889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737465 4.5251995 2.7019246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574816248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= -0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400347676532E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.015881726 -0.002829601 -0.010333804 2 1 -0.000229375 0.001029849 -0.000538014 3 1 0.001222045 -0.000110431 -0.001344477 4 6 0.002312230 -0.000276019 -0.000582802 5 1 -0.001213181 0.000487057 0.002650348 6 6 0.002304970 0.000274118 -0.000578236 7 1 -0.001213918 -0.000489683 0.002651416 8 6 0.015868040 0.002850385 -0.010328750 9 1 -0.000227482 -0.001029752 -0.000538065 10 1 0.001221396 0.000112127 -0.001343619 11 6 -0.017378782 0.001117610 0.009686749 12 1 -0.000351713 -0.000802355 0.000069321 13 1 -0.000231739 -0.000992282 0.000393478 14 6 -0.017377191 -0.001136122 0.009675420 15 1 -0.000233274 0.000994236 0.000392287 16 1 -0.000353751 0.000800864 0.000068747 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378782 RMS 0.005718981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012867 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102843 1.342822 0.418428 2 1 0 -0.167848 1.131485 1.506323 3 1 0 -0.135952 2.439389 0.318268 4 6 0 -1.237258 0.669030 -0.305636 5 1 0 -1.952978 1.285681 -0.831384 6 6 0 -1.236152 -0.670908 -0.305738 7 1 0 -1.950841 -1.288648 -0.831614 8 6 0 -0.100756 -1.342998 0.418377 9 1 0 -0.166263 -1.131874 1.506287 10 1 0 -0.132163 -2.439607 0.318107 11 6 0 1.236175 0.774596 -0.137174 12 1 0 2.077147 1.162873 0.461196 13 1 0 1.384392 1.151970 -1.165101 14 6 0 1.237493 -0.772691 -0.136914 15 1 0 1.386761 -1.150168 -1.164649 16 1 0 2.078892 -1.159327 0.461922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110137 0.000000 3 H 1.101629 1.767230 0.000000 4 C 1.505045 2.154228 2.176305 0.000000 5 H 2.233449 2.945393 2.440149 1.081168 0.000000 6 C 2.421552 2.770102 3.357644 1.339938 2.149042 7 H 3.449977 3.808157 4.302826 2.149036 2.574330 8 C 2.685821 2.703922 3.783875 2.421588 3.450012 9 H 2.703993 2.263360 3.763804 2.770081 3.808100 10 H 3.783873 3.763752 4.878997 3.357664 4.302844 11 C 1.557095 2.190830 2.204925 2.481410 3.303609 12 H 2.187823 2.476545 2.558852 3.437614 4.234117 13 H 2.180793 3.089721 2.483803 2.800886 3.356678 14 C 2.565210 2.881163 3.522924 2.869045 3.859830 15 H 3.307575 3.841464 4.171644 3.306487 4.147081 16 H 3.320031 3.374379 4.228111 3.863791 4.889445 6 7 8 9 10 6 C 0.000000 7 H 1.081170 0.000000 8 C 1.505049 2.233438 0.000000 9 H 2.154203 2.945349 1.110141 0.000000 10 H 2.176297 2.440113 1.101631 1.767230 0.000000 11 C 2.868850 3.859573 2.565196 2.881393 3.522887 12 H 3.863792 4.889377 3.320314 3.375051 4.228402 13 H 3.305850 4.146278 3.307255 3.841457 4.171243 14 C 2.481488 3.303679 1.557084 2.190811 2.204906 15 H 2.801266 3.357035 2.180795 3.089680 2.483616 16 H 3.437640 4.234231 2.187806 2.476322 2.559016 11 12 13 14 15 11 C 0.000000 12 H 1.102741 0.000000 13 H 1.104995 1.767730 0.000000 14 C 1.547288 2.192980 2.187023 0.000000 15 H 2.187030 2.910354 2.302139 1.104993 0.000000 16 H 2.192977 2.322201 2.910606 1.102744 1.767728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973140 4.5841190 2.7155785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561260579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165569335530E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-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 0.004779542 0.001784819 -0.005697963 2 1 -0.000159322 0.001036441 -0.000374860 3 1 0.000623853 0.000132607 -0.001187777 4 6 0.000908277 0.000044174 0.000582415 5 1 -0.000731097 0.000037273 0.001785753 6 6 0.000901866 -0.000047495 0.000586430 7 1 -0.000732179 -0.000038775 0.001786790 8 6 0.004777956 -0.001778927 -0.005696861 9 1 -0.000157634 -0.001036515 -0.000374858 10 1 0.000624054 -0.000131675 -0.001187409 11 6 -0.005266014 -0.000925449 0.004428548 12 1 -0.000193639 -0.000369075 0.000235153 13 1 0.000045537 -0.000540061 0.000228898 14 6 -0.005270727 0.000922710 0.004422973 15 1 0.000044211 0.000541596 0.000228248 16 1 -0.000194684 0.000368352 0.000234520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697963 RMS 0.002190814 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014469269 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91538 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097315 1.350901 0.406063 2 1 0 -0.172044 1.165167 1.498718 3 1 0 -0.124886 2.446401 0.281477 4 6 0 -1.237002 0.668896 -0.301888 5 1 0 -1.975752 1.285944 -0.794826 6 6 0 -1.235911 -0.670785 -0.301980 7 1 0 -1.973649 -1.288960 -0.795027 8 6 0 -0.095222 -1.351071 0.406013 9 1 0 -0.170405 -1.165562 1.498679 10 1 0 -0.121081 -2.446601 0.281320 11 6 0 1.231399 0.772854 -0.129204 12 1 0 2.073715 1.157271 0.471225 13 1 0 1.391879 1.142467 -1.159596 14 6 0 1.232703 -0.770945 -0.128954 15 1 0 1.394213 -1.140621 -1.159160 16 1 0 2.075436 -1.153739 0.471930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110845 0.000000 3 H 1.102906 1.767897 0.000000 4 C 1.505062 2.150024 2.176383 0.000000 5 H 2.230443 2.920324 2.435322 1.081429 0.000000 6 C 2.425889 2.782992 3.360305 1.339681 2.149198 7 H 3.454289 3.811795 4.304614 2.149194 2.574905 8 C 2.701972 2.744331 3.799629 2.425912 3.454310 9 H 2.744402 2.330730 3.811815 2.782968 3.811736 10 H 3.799625 3.811761 4.893004 3.360318 4.304625 11 C 1.544710 2.184877 2.192926 2.476616 3.315438 12 H 2.180621 2.469663 2.555720 3.434684 4.244717 13 H 2.170813 3.084316 2.465261 2.805521 3.390366 14 C 2.560746 2.893295 3.516080 2.863999 3.868897 15 H 3.298827 3.851510 4.153291 3.306442 4.168648 16 H 3.316385 3.388626 4.223588 3.859150 4.895799 6 7 8 9 10 6 C 0.000000 7 H 1.081431 0.000000 8 C 1.505063 2.230436 0.000000 9 H 2.149996 2.920275 1.110849 0.000000 10 H 2.176376 2.435296 1.102907 1.767896 0.000000 11 C 2.863838 3.868686 2.560750 2.893530 3.516053 12 H 3.859178 4.895773 3.316673 3.389290 4.223871 13 H 3.305854 4.167917 3.298535 3.851514 4.152915 14 C 2.476697 3.315522 1.544708 2.184863 2.192916 15 H 2.805897 3.390736 2.170823 3.084276 2.465093 16 H 3.434706 4.244827 2.180606 2.469445 2.555878 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106380 1.767681 0.000000 14 C 1.543800 2.187586 2.179153 0.000000 15 H 2.179153 2.898307 2.283090 1.106377 0.000000 16 H 2.187583 2.311010 2.898567 1.103536 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963382 4.6134773 2.7083710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165275362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587933145454E-03 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 0.000437650 0.003138233 -0.003416677 2 1 -0.000069591 0.000932740 -0.000337032 3 1 0.000154804 0.000055397 -0.000940487 4 6 -0.000618052 0.000144984 0.001529408 5 1 -0.000259523 -0.000240140 0.000835593 6 6 -0.000622095 -0.000148974 0.001532597 7 1 -0.000260380 0.000239752 0.000836581 8 6 0.000441437 -0.003137786 -0.003416683 9 1 -0.000068022 -0.000932935 -0.000337035 10 1 0.000155109 -0.000055092 -0.000940494 11 6 0.000130500 -0.000305578 0.001846021 12 1 -0.000075759 -0.000070560 0.000304661 13 1 0.000302285 -0.000149269 0.000178148 14 6 0.000126411 0.000308585 0.001843476 15 1 0.000301388 0.000150396 0.000177842 16 1 -0.000076162 0.000070246 0.000304082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416683 RMS 0.001135614 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029662536 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16573 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096102 1.361703 0.393622 2 1 0 -0.174228 1.203539 1.490355 3 1 0 -0.120521 2.454381 0.240801 4 6 0 -1.239804 0.668773 -0.295289 5 1 0 -1.993298 1.281982 -0.770740 6 6 0 -1.238726 -0.670674 -0.295368 7 1 0 -1.991228 -1.285033 -0.770910 8 6 0 -0.093995 -1.361871 0.393574 9 1 0 -0.172523 -1.203944 1.490315 10 1 0 -0.116694 -2.454572 0.240641 11 6 0 1.233211 0.772357 -0.123061 12 1 0 2.070703 1.155112 0.485821 13 1 0 1.407654 1.138550 -1.152853 14 6 0 1.234504 -0.770436 -0.122820 15 1 0 1.409954 -1.136655 -1.152430 16 1 0 2.072409 -1.151593 0.486499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110829 0.000000 3 H 1.103582 1.768862 0.000000 4 C 1.504262 2.147079 2.174530 0.000000 5 H 2.227431 2.903054 2.430027 1.081588 0.000000 6 C 2.431225 2.799042 3.362117 1.339448 2.146677 7 H 3.457289 3.822015 4.301897 2.146674 2.567015 8 C 2.723576 2.791182 3.819401 2.431240 3.457302 9 H 2.791258 2.407483 3.866178 2.799025 3.821966 10 H 3.819396 3.866118 4.908954 3.362124 4.301903 11 C 1.543167 2.184013 2.189564 2.481169 3.330101 12 H 2.178584 2.459908 2.559218 3.436003 4.255720 13 H 2.168564 3.081091 2.451327 2.822259 3.425356 14 C 2.565783 2.912634 3.516782 2.867624 3.879552 15 H 3.301556 3.869166 4.144754 3.318957 4.192567 16 H 3.320802 3.406134 4.227571 3.859492 4.902337 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504262 2.227425 0.000000 9 H 2.147052 2.902999 1.110833 0.000000 10 H 2.174524 2.430007 1.103584 1.768862 0.000000 11 C 2.867491 3.879378 2.565798 2.912875 3.516759 12 H 3.859543 4.902343 3.321089 3.406790 4.227841 13 H 3.318419 4.191901 3.301287 3.869183 4.144393 14 C 2.481248 3.330191 1.543168 2.184001 2.189555 15 H 2.822622 3.425728 2.168574 3.081049 2.451164 16 H 3.436018 4.255824 2.178568 2.459697 2.559370 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106797 1.767813 0.000000 14 C 1.542794 2.185729 2.176047 0.000000 15 H 2.176043 2.893553 2.275206 1.106795 0.000000 16 H 2.185726 2.306705 2.893808 1.103918 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809685 4.6164829 2.6887162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094998574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137982207434E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.000190728 0.002408527 -0.002750307 2 1 -0.000014454 0.000741748 -0.000326739 3 1 0.000065629 -0.000061661 -0.000736839 4 6 -0.000769751 0.000062140 0.001576651 5 1 -0.000217145 -0.000129678 0.000456743 6 6 -0.000771930 -0.000064907 0.001579211 7 1 -0.000217592 0.000129344 0.000457411 8 6 0.000194130 -0.002408382 -0.002749924 9 1 -0.000013123 -0.000741900 -0.000326802 10 1 0.000065670 0.000061886 -0.000736874 11 6 0.000516755 0.000003168 0.001323345 12 1 -0.000087155 -0.000042768 0.000275982 13 1 0.000315907 -0.000064367 0.000180793 14 6 0.000514403 -0.000000841 0.001321378 15 1 0.000315263 0.000065245 0.000180488 16 1 -0.000087335 0.000042445 0.000275484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750307 RMS 0.000917573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025173180 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42635 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095124 1.371973 0.380578 2 1 0 -0.175296 1.242074 1.480893 3 1 0 -0.117269 2.460893 0.199204 4 6 0 -1.243618 0.668616 -0.287850 5 1 0 -2.009520 1.278076 -0.749221 6 6 0 -1.242549 -0.670528 -0.287918 7 1 0 -2.007474 -1.281159 -0.749363 8 6 0 -0.093001 -1.372140 0.380532 9 1 0 -0.173522 -1.242487 1.480854 10 1 0 -0.113425 -2.461075 0.199041 11 6 0 1.235969 0.772167 -0.117025 12 1 0 2.067020 1.153061 0.502448 13 1 0 1.426316 1.136000 -1.145075 14 6 0 1.237252 -0.770237 -0.116794 15 1 0 1.428583 -1.134055 -1.144663 16 1 0 2.068714 -1.149556 0.503096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110854 0.000000 3 H 1.104143 1.769637 0.000000 4 C 1.503511 2.144439 2.172128 0.000000 5 H 2.224898 2.887747 2.424701 1.082086 0.000000 6 C 2.436243 2.815274 3.362936 1.339144 2.144319 7 H 3.460196 3.833748 4.298326 2.144316 2.559236 8 C 2.744114 2.837548 3.837396 2.436255 3.460207 9 H 2.837632 2.484562 3.919287 2.815268 3.833714 10 H 3.837388 3.919220 4.921969 3.362940 4.298329 11 C 1.542461 2.183077 2.187018 2.487621 3.344969 12 H 2.176613 2.448114 2.563884 3.437963 4.266202 13 H 2.167505 3.077681 2.438254 2.842856 3.461481 14 C 2.571316 2.932113 3.517780 2.873025 3.890639 15 H 3.305786 3.887410 4.137546 3.335328 4.218447 16 H 3.324954 3.422216 4.231574 3.860427 4.908532 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503511 2.224892 0.000000 9 H 2.144413 2.887688 1.110857 0.000000 10 H 2.172121 2.424685 1.104145 1.769636 0.000000 11 C 2.872913 3.890492 2.571338 2.932357 3.517758 12 H 3.860493 4.908560 3.325236 3.422858 4.231829 13 H 3.334832 4.217838 3.305536 3.887439 4.137197 14 C 2.487697 3.345061 1.542463 2.183067 2.187010 15 H 2.843205 3.461847 2.167515 3.077635 2.438096 16 H 3.437970 4.266297 2.176598 2.447912 2.564032 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542405 2.184273 2.174131 0.000000 15 H 2.174126 2.889892 2.270056 1.107017 0.000000 16 H 2.184270 2.302618 2.890140 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664763 4.6144380 2.6679530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857952069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715490978678E-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 0.000134686 0.001726752 -0.002148758 2 1 -0.000000471 0.000566504 -0.000314926 3 1 0.000045249 -0.000124029 -0.000555384 4 6 -0.000644390 0.000059168 0.001279285 5 1 -0.000156120 -0.000088426 0.000344492 6 6 -0.000645464 -0.000061005 0.001281110 7 1 -0.000156355 0.000088191 0.000344932 8 6 0.000137347 -0.001726581 -0.002148321 9 1 0.000000588 -0.000566576 -0.000314995 10 1 0.000045121 0.000124221 -0.000555378 11 6 0.000455806 0.000028063 0.001009612 12 1 -0.000091070 -0.000038336 0.000214018 13 1 0.000256159 -0.000046044 0.000171457 14 6 0.000454358 -0.000026594 0.001008060 15 1 0.000255679 0.000046681 0.000171162 16 1 -0.000091122 0.000038010 0.000213634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148758 RMS 0.000705624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033010511 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68762 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094150 1.381572 0.367272 2 1 0 -0.176103 1.280146 1.470515 3 1 0 -0.114172 2.465966 0.157568 4 6 0 -1.247684 0.668449 -0.280228 5 1 0 -2.025413 1.274507 -0.727336 6 6 0 -1.246621 -0.670371 -0.280286 7 1 0 -2.023386 -1.277620 -0.727454 8 6 0 -0.092011 -1.381737 0.367229 9 1 0 -0.174259 -1.280565 1.470476 10 1 0 -0.110314 -2.466140 0.157406 11 6 0 1.238919 0.771973 -0.110962 12 1 0 2.062877 1.151007 0.519685 13 1 0 1.445732 1.133792 -1.136721 14 6 0 1.240193 -0.770035 -0.110740 15 1 0 1.447968 -1.131799 -1.136322 16 1 0 2.064561 -1.147520 0.520302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.104666 1.770263 0.000000 4 C 1.502812 2.141860 2.169696 0.000000 5 H 2.222477 2.872373 2.419808 1.082623 0.000000 6 C 2.440900 2.831224 3.363149 1.338821 2.142177 7 H 3.462901 3.845217 4.294508 2.142175 2.552128 8 C 2.763310 2.882696 3.853475 2.440911 3.462910 9 H 2.882785 2.560712 3.970369 2.831230 3.845196 10 H 3.853465 3.970295 4.932107 3.363151 4.294509 11 C 1.541879 2.182108 2.184622 2.494507 3.359810 12 H 2.174662 2.435935 2.569005 3.439846 4.276029 13 H 2.166709 3.073995 2.425525 2.864370 3.498035 14 C 2.576506 2.951186 3.518238 2.878802 3.901862 15 H 3.309979 3.905212 4.130175 3.352660 4.245227 16 H 3.328628 3.437592 4.235060 3.861291 4.914336 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502811 2.222472 0.000000 9 H 2.141836 2.872311 1.110925 0.000000 10 H 2.169689 2.419793 1.104667 1.770262 0.000000 11 C 2.878704 3.901734 2.576531 2.951428 3.518213 12 H 3.861366 4.914380 3.328900 3.438215 4.235298 13 H 3.352201 4.244666 3.309744 3.905248 4.129837 14 C 2.494579 3.359900 1.541882 2.182099 2.184615 15 H 2.864703 3.498390 2.166718 3.073946 2.425373 16 H 3.439846 4.276112 2.174648 2.435744 2.569150 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107188 1.767723 0.000000 14 C 1.542009 2.182807 2.172427 0.000000 15 H 2.172421 2.886464 2.265592 1.107187 0.000000 16 H 2.182804 2.298528 2.886704 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537179 4.6108829 2.6477818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652152699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115111891293E-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=8.89D-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 0.000090368 0.001209367 -0.001582682 2 1 0.000005033 0.000418109 -0.000293872 3 1 0.000031550 -0.000160672 -0.000395093 4 6 -0.000468248 0.000067593 0.000958209 5 1 -0.000090734 -0.000069958 0.000268394 6 6 -0.000468721 -0.000068804 0.000959362 7 1 -0.000090858 0.000069834 0.000268671 8 6 0.000092295 -0.001209185 -0.001582325 9 1 0.000005823 -0.000418112 -0.000293919 10 1 0.000031323 0.000160806 -0.000395053 11 6 0.000330971 0.000039440 0.000744644 12 1 -0.000084739 -0.000031250 0.000149758 13 1 0.000185441 -0.000036184 0.000150585 14 6 0.000330111 -0.000038553 0.000743504 15 1 0.000185101 0.000036611 0.000150318 16 1 -0.000084717 0.000030958 0.000149499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582682 RMS 0.000516439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045025496 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94893 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093182 1.390748 0.353825 2 1 0 -0.176813 1.318184 1.459316 3 1 0 -0.111171 2.469841 0.115830 4 6 0 -1.251717 0.668280 -0.272513 5 1 0 -2.040857 1.271153 -0.704962 6 6 0 -1.250657 -0.670211 -0.272562 7 1 0 -2.038844 -1.274296 -0.705061 8 6 0 -0.091027 -1.390911 0.353785 9 1 0 -0.174900 -1.318605 1.459276 10 1 0 -0.107303 -2.470005 0.115669 11 6 0 1.241827 0.771778 -0.104858 12 1 0 2.058344 1.149004 0.537063 13 1 0 1.465234 1.131704 -1.127970 14 6 0 1.243094 -0.769834 -0.104645 15 1 0 1.467440 -1.129665 -1.127583 16 1 0 2.060022 -1.145535 0.537650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111022 0.000000 3 H 1.105173 1.770756 0.000000 4 C 1.502153 2.139398 2.167319 0.000000 5 H 2.220084 2.856741 2.415417 1.083148 0.000000 6 C 2.445335 2.847149 3.362916 1.338492 2.140159 7 H 3.465444 3.856506 4.290495 2.140156 2.545449 8 C 2.781659 2.927243 3.868130 2.445346 3.465453 9 H 2.927336 2.636791 4.020104 2.847164 3.856497 10 H 3.868118 4.020025 4.939848 3.362916 4.290493 11 C 1.541350 2.181224 2.182366 2.501315 3.374242 12 H 2.172804 2.423861 2.574654 3.441367 4.284973 13 H 2.165983 3.070040 2.413027 2.885895 3.534269 14 C 2.581461 2.970174 3.518257 2.884516 3.912843 15 H 3.314000 3.922701 4.122443 3.370099 4.272082 16 H 3.332088 3.452943 4.238273 3.861852 4.919519 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502152 2.220078 0.000000 9 H 2.139376 2.856678 1.111024 0.000000 10 H 2.167312 2.415403 1.105174 1.770755 0.000000 11 C 2.884430 3.912731 2.581487 2.970410 3.518230 12 H 3.861933 4.919574 3.332349 3.453542 4.238494 13 H 3.369672 4.271563 3.313779 3.922742 4.122114 14 C 2.501383 3.374329 1.541354 2.181217 2.182360 15 H 2.886211 3.534610 2.165991 3.069987 2.412883 16 H 3.441362 4.285045 2.172792 2.423680 2.574798 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181367 2.170803 0.000000 15 H 2.170796 2.883149 2.261370 1.107345 0.000000 16 H 2.181364 2.294540 2.883380 1.105018 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416863 4.6071134 2.6284015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491179962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146041503362E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000049203 0.000808291 -0.001062420 2 1 0.000009196 0.000290512 -0.000272686 3 1 0.000019913 -0.000186873 -0.000253181 4 6 -0.000290301 0.000076953 0.000665961 5 1 -0.000031677 -0.000056954 0.000196957 6 6 -0.000290447 -0.000077692 0.000666584 7 1 -0.000031743 0.000056927 0.000197119 8 6 0.000050477 -0.000808153 -0.001062176 9 1 0.000009745 -0.000290475 -0.000272703 10 1 0.000019622 0.000186940 -0.000253133 11 6 0.000200126 0.000050728 0.000507903 12 1 -0.000074967 -0.000024471 0.000090775 13 1 0.000118158 -0.000028620 0.000126710 14 6 0.000199668 -0.000050218 0.000507173 15 1 0.000117938 0.000028872 0.000126488 16 1 -0.000074909 0.000024232 0.000090631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062420 RMS 0.000351488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066015326 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21026 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092232 1.399675 0.340302 2 1 0 -0.177446 1.356523 1.447322 3 1 0 -0.108281 2.472646 0.073887 4 6 0 -1.255561 0.668112 -0.264708 5 1 0 -2.055644 1.267929 -0.682333 6 6 0 -1.254505 -0.670051 -0.264750 7 1 0 -2.053642 -1.271100 -0.682417 8 6 0 -0.090061 -1.399835 0.340265 9 1 0 -0.175463 -1.356944 1.447282 10 1 0 -0.104405 -2.472802 0.073730 11 6 0 1.244562 0.771595 -0.098726 12 1 0 2.053430 1.147045 0.554390 13 1 0 1.484521 1.129666 -1.118908 14 6 0 1.245823 -0.769646 -0.098522 15 1 0 1.486701 -1.127585 -1.118532 16 1 0 2.055101 -1.143594 0.554950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111133 0.000000 3 H 1.105668 1.771112 0.000000 4 C 1.501519 2.137122 2.165004 0.000000 5 H 2.217686 2.840934 2.411521 1.083662 0.000000 6 C 2.449639 2.863258 3.362298 1.338163 2.138215 7 H 3.467870 3.867855 4.286264 2.138213 2.539029 8 C 2.799511 2.971653 3.881675 2.449650 3.467879 9 H 2.971747 2.713467 4.068966 2.863280 3.867854 10 H 3.881660 4.068884 4.945450 3.362297 4.286261 11 C 1.540859 2.180484 2.180265 2.507763 3.387965 12 H 2.171064 2.412057 2.580910 3.442343 4.292853 13 H 2.165260 3.065801 2.400703 2.907016 3.569662 14 C 2.586292 2.989301 3.517923 2.889929 3.923293 15 H 3.317871 3.940023 4.114303 3.387262 4.298484 16 H 3.335466 3.468599 4.241325 3.861943 4.923874 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217679 0.000000 9 H 2.137103 2.840870 1.111135 0.000000 10 H 2.164997 2.411508 1.105669 1.771111 0.000000 11 C 2.889852 3.923194 2.586318 2.989530 3.517892 12 H 3.862028 4.923937 3.335716 3.469176 4.241530 13 H 3.386862 4.298000 3.317660 3.940065 4.113982 14 C 2.507826 3.388047 1.540863 2.180478 2.180259 15 H 2.907317 3.569989 2.165268 3.065746 2.400566 16 H 3.442331 4.292914 2.171053 2.411886 2.581053 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541241 2.179960 2.169228 0.000000 15 H 2.169221 2.879894 2.257252 1.107503 0.000000 16 H 2.179958 2.290640 2.880117 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296619 4.6038777 2.6098710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376727095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165851198216E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000013371 0.000482656 -0.000597422 2 1 0.000012781 0.000177283 -0.000252967 3 1 0.000010091 -0.000206398 -0.000126958 4 6 -0.000135085 0.000085457 0.000405719 5 1 0.000016761 -0.000045885 0.000130950 6 6 -0.000135063 -0.000085819 0.000405999 7 1 0.000016726 0.000045936 0.000131031 8 6 0.000014089 -0.000482602 -0.000597311 9 1 0.000013113 -0.000177233 -0.000252966 10 1 0.000009757 0.000206416 -0.000126922 11 6 0.000086775 0.000060706 0.000298608 12 1 -0.000063735 -0.000018536 0.000039162 13 1 0.000058797 -0.000022244 0.000102926 14 6 0.000086610 -0.000060449 0.000298270 15 1 0.000058679 0.000022354 0.000102761 16 1 -0.000063667 0.000018359 0.000039119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597422 RMS 0.000211632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109155498 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47159 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091304 1.408407 0.326726 2 1 0 -0.177991 1.395230 1.434506 3 1 0 -0.105512 2.474402 0.031736 4 6 0 -1.259170 0.667946 -0.256814 5 1 0 -2.069715 1.264805 -0.659549 6 6 0 -1.258116 -0.669892 -0.256851 7 1 0 -2.067722 -1.268001 -0.659623 8 6 0 -0.089119 -1.408565 0.326689 9 1 0 -0.175942 -1.395653 1.434464 10 1 0 -0.101630 -2.474549 0.031579 11 6 0 1.247083 0.771430 -0.092572 12 1 0 2.048138 1.145124 0.571610 13 1 0 1.503499 1.127659 -1.109565 14 6 0 1.248340 -0.769476 -0.092372 15 1 0 1.505661 -1.125540 -1.109193 16 1 0 2.049801 -1.141687 0.572154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106149 1.771336 0.000000 4 C 1.500904 2.135054 2.162746 0.000000 5 H 2.215280 2.825013 2.408131 1.084168 0.000000 6 C 2.453841 2.879599 3.361303 1.337838 2.136331 7 H 3.470197 3.879338 4.281801 2.136329 2.532807 8 C 2.816972 3.016028 3.894187 2.453852 3.470206 9 H 3.016124 2.790884 4.117030 2.879626 3.879343 10 H 3.894171 4.116944 4.948952 3.361301 4.281797 11 C 1.540400 2.179892 2.178320 2.513760 3.400887 12 H 2.169447 2.400582 2.587789 3.442713 4.299627 13 H 2.164521 3.061259 2.388556 2.927603 3.604051 14 C 2.591035 3.008609 3.517252 2.894966 3.933125 15 H 3.321603 3.957193 4.105749 3.404032 4.324262 16 H 3.338794 3.484632 4.244234 3.861509 4.927343 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215274 0.000000 9 H 2.135036 2.824947 1.111247 0.000000 10 H 2.162739 2.408118 1.106151 1.771334 0.000000 11 C 2.894895 3.933034 2.591060 3.008835 3.517217 12 H 3.861598 4.927414 3.339039 3.485197 4.244428 13 H 3.403649 4.323800 3.321399 3.957236 4.105429 14 C 2.513820 3.400965 1.540404 2.179887 2.178315 15 H 2.927894 3.604369 2.164529 3.061200 2.388425 16 H 3.442696 4.299677 2.169437 2.400419 2.587933 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178587 2.167697 0.000000 15 H 2.167689 2.876681 2.253200 1.107665 0.000000 16 H 2.178585 2.286812 2.876900 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174345 4.6014130 2.5921971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309456096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961760465E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000016593 0.000211521 -0.000190387 2 1 0.000015792 0.000075324 -0.000233864 3 1 0.000001981 -0.000219717 -0.000015167 4 6 -0.000011292 0.000092966 0.000175709 5 1 0.000055127 -0.000036386 0.000072241 6 6 -0.000011166 -0.000093039 0.000175750 7 1 0.000055102 0.000036498 0.000072271 8 6 -0.000016319 -0.000211572 -0.000190398 9 1 0.000015938 -0.000075282 -0.000233893 10 1 0.000001624 0.000219739 -0.000015148 11 6 -0.000001467 0.000068632 0.000115840 12 1 -0.000052059 -0.000013471 -0.000005009 13 1 0.000008405 -0.000016730 0.000080619 14 6 -0.000001407 -0.000068585 0.000115869 15 1 0.000008367 0.000016735 0.000080558 16 1 -0.000052034 0.000013366 -0.000004991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233893 RMS 0.000105582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227949517 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73294 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73294 2 -0.11452 -5.47159 3 -0.11432 -5.21026 4 -0.11401 -4.94893 5 -0.11358 -4.68762 6 -0.11300 -4.42635 7 -0.11226 -4.16573 8 -0.11120 -3.91538 9 -0.10886 -3.65745 10 -0.10460 -3.39652 11 -0.09857 -3.13529 12 -0.09108 -2.87402 13 -0.08242 -2.61273 14 -0.07288 -2.35144 15 -0.06273 -2.09016 16 -0.05220 -1.82888 17 -0.04157 -1.56761 18 -0.03113 -1.30635 19 -0.02125 -1.04509 20 -0.01248 -0.78383 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52231 26 -0.00628 0.78349 27 -0.00947 1.04469 28 -0.01265 1.30592 29 -0.01571 1.56718 30 -0.01858 1.82846 31 -0.02125 2.08976 32 -0.02369 2.35106 33 -0.02590 2.61237 34 -0.02788 2.87368 35 -0.02966 3.13499 36 -0.03123 3.39630 37 -0.03261 3.65761 38 -0.03382 3.91891 39 -0.03487 4.18021 40 -0.03578 4.44150 41 -0.03657 4.70280 42 -0.03725 4.96409 43 -0.03783 5.22538 44 -0.03832 5.48668 45 -0.03874 5.74797 46 -0.03910 6.00927 47 -0.03941 6.27056 48 -0.03967 6.53184 49 -0.03989 6.79312 50 -0.04008 7.05437 51 -0.04024 7.31561 52 -0.04037 7.57681 53 -0.04049 7.83797 54 -0.04060 8.09910 55 -0.04069 8.36020 56 -0.04078 8.62132 57 -0.04086 8.88247 58 -0.04094 9.14368 59 -0.04102 9.40491 60 -0.04109 9.66612 61 -0.04116 9.92727 62 -0.04123 10.18834 63 -0.04129 10.44934 64 -0.04135 10.71034 65 -0.04140 10.97138 66 -0.04144 11.23248 67 -0.04148 11.49363 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091304 1.408407 0.326726 2 1 0 -0.177991 1.395230 1.434506 3 1 0 -0.105512 2.474402 0.031736 4 6 0 -1.259170 0.667946 -0.256814 5 1 0 -2.069715 1.264805 -0.659549 6 6 0 -1.258116 -0.669892 -0.256851 7 1 0 -2.067722 -1.268001 -0.659623 8 6 0 -0.089119 -1.408565 0.326689 9 1 0 -0.175942 -1.395653 1.434464 10 1 0 -0.101630 -2.474549 0.031579 11 6 0 1.247083 0.771430 -0.092572 12 1 0 2.048138 1.145124 0.571610 13 1 0 1.503499 1.127659 -1.109565 14 6 0 1.248340 -0.769476 -0.092372 15 1 0 1.505661 -1.125540 -1.109193 16 1 0 2.049801 -1.141687 0.572154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106149 1.771336 0.000000 4 C 1.500904 2.135054 2.162746 0.000000 5 H 2.215280 2.825013 2.408131 1.084168 0.000000 6 C 2.453841 2.879599 3.361303 1.337838 2.136331 7 H 3.470197 3.879338 4.281801 2.136329 2.532807 8 C 2.816972 3.016028 3.894187 2.453852 3.470206 9 H 3.016124 2.790884 4.117030 2.879626 3.879343 10 H 3.894171 4.116944 4.948952 3.361301 4.281797 11 C 1.540400 2.179892 2.178320 2.513760 3.400887 12 H 2.169447 2.400582 2.587789 3.442713 4.299627 13 H 2.164521 3.061259 2.388556 2.927603 3.604051 14 C 2.591035 3.008609 3.517252 2.894966 3.933125 15 H 3.321603 3.957193 4.105749 3.404032 4.324262 16 H 3.338794 3.484632 4.244234 3.861509 4.927343 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215274 0.000000 9 H 2.135036 2.824947 1.111247 0.000000 10 H 2.162739 2.408118 1.106151 1.771334 0.000000 11 C 2.894895 3.933034 2.591060 3.008835 3.517217 12 H 3.861598 4.927414 3.339039 3.485197 4.244428 13 H 3.403649 4.323800 3.321399 3.957236 4.105429 14 C 2.513820 3.400965 1.540404 2.179887 2.178315 15 H 2.927894 3.604369 2.164529 3.061200 2.388425 16 H 3.442696 4.299677 2.169437 2.400419 2.587933 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178587 2.167697 0.000000 15 H 2.167689 2.876681 2.253200 1.107665 0.000000 16 H 2.178585 2.286812 2.876900 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174345 4.6014130 2.5921971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128596 4 C -0.156311 5 H 0.134608 6 C -0.156307 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243539 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021699 8 C 0.014620 11 C 0.007082 14 C 0.007077 APT charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128596 4 C -0.156311 5 H 0.134608 6 C -0.156307 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243539 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021699 8 C 0.014620 11 C 0.007082 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0003 Z= 0.2494 Tot= 0.5167 N-N= 1.465309456096D+02 E-N=-2.511309807684D+02 KE=-2.116453241871D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.012 41.015 2.546 0.002 21.042 This type of calculation cannot be archived. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:12:34 2018.