Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11644. 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 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYIN G ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.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; --------------------------------- IRC 2 both directions _9_ ex 1 TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38156 -1.40988 0.50965 C -1.26122 -0.70396 -0.28507 C -1.2593 0.70715 -0.28505 C -0.3777 1.41064 0.50973 H -1.84815 -1.22044 -1.04411 H -1.84478 1.22526 -1.04409 H -0.26264 2.48092 0.40095 H -0.06274 1.04022 1.48032 H -0.0654 -1.04034 1.48016 H -0.26925 -2.48042 0.4007 C 1.45566 -0.69262 -0.25402 H 1.98239 -1.24939 0.51082 H 1.2913 -1.24469 -1.17152 C 1.45732 0.68913 -0.25399 H 1.98562 1.24454 0.51079 H 1.29445 1.2416 -1.17153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381564 -1.409878 0.509648 2 6 0 -1.261219 -0.703962 -0.285065 3 6 0 -1.259296 0.707148 -0.285046 4 6 0 -0.377699 1.410638 0.509731 5 1 0 -1.848150 -1.220437 -1.044113 6 1 0 -1.844783 1.225255 -1.044088 7 1 0 -0.262640 2.480918 0.400954 8 1 0 -0.062738 1.040215 1.480322 9 1 0 -0.065396 -1.040338 1.480161 10 1 0 -0.269254 -2.480420 0.400703 11 6 0 1.455661 -0.692618 -0.254024 12 1 0 1.982393 -1.249390 0.510821 13 1 0 1.291297 -1.244688 -1.171518 14 6 0 1.457318 0.689129 -0.253994 15 1 0 1.985621 1.244539 0.510787 16 1 0 1.294449 1.241599 -1.171530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379739 0.000000 3 C 2.425644 1.411111 0.000000 4 C 2.820519 2.425663 1.379776 0.000000 5 H 2.144979 1.089673 2.153721 3.391049 0.000000 6 H 3.391022 2.153727 1.089667 2.145007 2.445694 7 H 3.894130 3.407527 2.147133 1.081929 4.278094 8 H 2.654584 2.755921 2.158520 1.085569 3.830276 9 H 1.085549 2.158510 2.755914 2.654534 3.095579 10 H 1.081916 2.147109 3.407495 3.894096 2.483538 11 C 2.114959 2.717081 3.054717 2.892787 3.437732 12 H 2.369399 3.384072 3.869107 3.556091 4.134213 13 H 2.377408 2.755634 3.331819 3.558497 3.142125 14 C 2.893176 3.054850 2.716851 2.114507 3.898314 15 H 3.556613 3.869368 3.384025 2.369150 4.815768 16 H 3.558892 3.332036 2.755559 2.377245 3.994219 6 7 8 9 10 6 H 0.000000 7 H 2.483548 0.000000 8 H 3.095573 1.811249 0.000000 9 H 3.830269 3.688202 2.080555 0.000000 10 H 4.278053 4.961342 3.688238 1.811249 0.000000 11 C 3.898124 3.667818 2.883783 2.332793 2.569092 12 H 4.815484 4.355163 3.219438 2.275250 2.568555 13 H 3.993977 4.332151 3.753192 2.985595 2.536579 14 C 3.437376 2.568603 2.332742 2.883922 3.668204 15 H 4.134006 2.568146 2.275417 3.219786 4.355674 16 H 3.141860 2.536364 2.985771 3.753382 4.332495 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083325 1.818763 0.000000 14 C 1.381748 2.149070 2.146872 0.000000 15 H 2.149039 2.493931 3.083583 1.082809 0.000000 16 H 2.146859 3.083601 2.486289 1.083338 1.818768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992085 3.8661160 2.4556004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467482351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860184062 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280310 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268491 2 C -0.153860 3 C -0.153944 4 C -0.268400 5 H 0.137500 6 H 0.137506 7 H 0.134656 8 H 0.149203 9 H 0.149212 10 H 0.134664 11 C -0.280346 12 H 0.137448 13 H 0.143858 14 C -0.280310 15 H 0.137449 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C -0.016360 3 C -0.016438 4 C 0.015459 11 C 0.000960 14 C 0.000995 APT charges: 1 1 C -0.268491 2 C -0.153860 3 C -0.153944 4 C -0.268400 5 H 0.137500 6 H 0.137506 7 H 0.134656 8 H 0.149203 9 H 0.149212 10 H 0.134664 11 C -0.280346 12 H 0.137448 13 H 0.143858 14 C -0.280310 15 H 0.137449 16 H 0.143855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C -0.016360 3 C -0.016438 4 C 0.015459 11 C 0.000960 14 C 0.000995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440467482351D+02 E-N=-2.461434662536D+02 KE=-2.102706853534D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.008 60.149 7.643 -0.011 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 0.000009449 -0.000004992 0.000007937 2 6 -0.000003437 0.000007874 -0.000012091 3 6 0.000002228 0.000001154 0.000001701 4 6 -0.000007279 0.000003496 0.000005582 5 1 0.000000124 0.000000265 -0.000000274 6 1 -0.000000468 0.000000091 0.000000274 7 1 -0.000000501 -0.000001348 -0.000000781 8 1 -0.000000062 -0.000000014 -0.000002739 9 1 -0.000001287 -0.000000568 0.000003553 10 1 0.000000525 -0.000000912 0.000001124 11 6 -0.000002543 -0.000007700 -0.000004515 12 1 0.000000465 0.000000205 0.000001286 13 1 -0.000001700 -0.000001085 0.000000097 14 6 0.000009527 0.000003855 -0.000001942 15 1 -0.000002529 -0.000000250 -0.000000251 16 1 -0.000002512 -0.000000073 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012091 RMS 0.000003942 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 -0.372228 -1.414751 0.518440 2 6 0 -1.232976 -0.709841 -0.278550 3 6 0 -1.231036 0.712956 -0.278530 4 6 0 -0.368359 1.415490 0.518528 5 1 0 -1.816288 -1.217826 -1.046528 6 1 0 -1.812924 1.222563 -1.046507 7 1 0 -0.241206 2.484077 0.408669 8 1 0 -0.022802 1.036265 1.475597 9 1 0 -0.025449 -1.036492 1.475430 10 1 0 -0.247841 -2.483636 0.408424 11 6 0 1.498461 -0.685370 -0.256247 12 1 0 1.998770 -1.252080 0.519443 13 1 0 1.307880 -1.247371 -1.162998 14 6 0 1.500107 0.681774 -0.256222 15 1 0 2.002001 1.247193 0.519413 16 1 0 1.311040 1.244242 -1.163013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368568 0.000000 3 C 2.428961 1.422799 0.000000 4 C 2.830243 2.428976 1.368600 0.000000 5 H 2.138508 1.089997 2.158764 3.388252 0.000000 6 H 3.388228 2.158769 1.089991 2.138533 2.440391 7 H 3.902573 3.414233 2.142166 1.081719 4.278150 8 H 2.654379 2.755075 2.154373 1.085911 3.828660 9 H 1.085894 2.154360 2.755066 2.654329 3.098429 10 H 1.081707 2.142142 3.414203 3.902541 2.485798 11 C 2.152118 2.731637 3.066915 2.915288 3.449002 12 H 2.376573 3.372684 3.863908 3.566403 4.124090 13 H 2.382858 2.743562 3.327351 3.567651 3.126478 14 C 2.915675 3.067056 2.731413 2.151683 3.902761 15 H 3.566918 3.864168 3.372632 2.376327 4.807059 16 H 3.568042 3.327571 2.743488 2.382706 3.981900 6 7 8 9 10 6 H 0.000000 7 H 2.485810 0.000000 8 H 3.098428 1.811683 0.000000 9 H 3.828650 3.684960 2.072758 0.000000 10 H 4.278110 4.967717 3.684997 1.811681 0.000000 11 C 3.902562 3.676132 2.877074 2.333300 2.593283 12 H 4.806774 4.357595 3.199611 2.248967 2.564433 13 H 3.981653 4.335147 3.734688 2.963703 2.533374 14 C 3.448649 2.592787 2.333262 2.877216 3.676533 15 H 4.123877 2.564005 2.249134 3.199958 4.358117 16 H 3.126211 2.533148 2.963892 3.734880 4.335504 11 12 13 14 15 11 C 0.000000 12 H 1.083127 0.000000 13 H 1.083680 1.818779 0.000000 14 C 1.367145 2.142455 2.140279 0.000000 15 H 2.142428 2.499275 3.087905 1.083146 0.000000 16 H 2.140270 3.087921 2.491615 1.083691 1.818789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834174 3.8274575 2.4373586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9255347871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.049995 -0.000062 0.007906 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878336858 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010076005 -0.003798807 0.003829529 2 6 0.000138524 -0.002555507 0.000609236 3 6 0.000151628 0.002564122 0.000623611 4 6 -0.010088900 0.003823613 0.003830336 5 1 0.000233880 0.000163288 -0.000293252 6 1 0.000233156 -0.000163596 -0.000292917 7 1 -0.000422252 0.000211333 0.000279383 8 1 0.000496868 -0.000064539 -0.000622802 9 1 0.000495811 0.000062479 -0.000616768 10 1 -0.000422427 -0.000212815 0.000281595 11 6 0.010444092 0.002387242 -0.004163840 12 1 -0.000454022 -0.000020115 0.000060009 13 1 -0.000363906 -0.000022404 0.000290483 14 6 0.010455539 -0.002417870 -0.004164475 15 1 -0.000457313 0.000021362 0.000058561 16 1 -0.000364673 0.000022214 0.000291312 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455539 RMS 0.003364323 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 = 0.000023863 at pt 19 Maximum DWI gradient std dev = 0.034072361 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 -0.389375 -1.420802 0.524175 2 6 0 -1.232409 -0.714479 -0.277184 3 6 0 -1.230465 0.717599 -0.277151 4 6 0 -0.385525 1.421594 0.524269 5 1 0 -1.812482 -1.215243 -1.052556 6 1 0 -1.809144 1.219976 -1.052518 7 1 0 -0.250598 2.488849 0.414371 8 1 0 -0.012580 1.034259 1.467337 9 1 0 -0.015262 -1.034528 1.467205 10 1 0 -0.257231 -2.488387 0.414148 11 6 0 1.515769 -0.680371 -0.263121 12 1 0 1.992211 -1.254147 0.522046 13 1 0 1.301166 -1.249444 -1.159819 14 6 0 1.517431 0.676717 -0.263103 15 1 0 1.995422 1.249281 0.522021 16 1 0 1.304325 1.246317 -1.159832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360800 0.000000 3 C 2.433581 1.432079 0.000000 4 C 2.842399 2.433587 1.360811 0.000000 5 H 2.133909 1.090161 2.162377 3.387550 0.000000 6 H 3.387538 2.162378 1.090159 2.133916 2.435221 7 H 3.913654 3.421040 2.139081 1.081349 4.279212 8 H 2.656850 2.754890 2.150989 1.085584 3.827501 9 H 1.085575 2.150993 2.754894 2.656832 3.100299 10 H 1.081344 2.139080 3.421026 3.913634 2.488156 11 C 2.190353 2.748426 3.081609 2.941625 3.462160 12 H 2.387411 3.365738 3.861624 3.579556 4.117837 13 H 2.392306 2.735733 3.325284 3.579877 3.115683 14 C 2.941990 3.081760 2.748236 2.189985 3.910380 15 H 3.580029 3.861862 3.365666 2.387175 4.801386 16 H 3.580227 3.325478 2.735658 2.392176 3.973069 6 7 8 9 10 6 H 0.000000 7 H 2.488146 0.000000 8 H 3.100290 1.811414 0.000000 9 H 3.827506 3.684838 2.068788 0.000000 10 H 4.279193 4.977240 3.684846 1.811403 0.000000 11 C 3.910180 3.690935 2.875812 2.337416 2.621287 12 H 4.801129 4.364837 3.185838 2.229688 2.568069 13 H 3.972855 4.342911 3.720642 2.946256 2.537903 14 C 3.461850 2.620824 2.337347 2.876017 3.691338 15 H 4.117615 2.567630 2.229783 3.186222 4.365346 16 H 3.115429 2.537672 2.946391 3.720872 4.343257 11 12 13 14 15 11 C 0.000000 12 H 1.082915 0.000000 13 H 1.083496 1.818305 0.000000 14 C 1.357089 2.137782 2.135642 0.000000 15 H 2.137773 2.503430 3.090987 1.082924 0.000000 16 H 2.135633 3.090991 2.495763 1.083504 1.818310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606557 3.7812927 2.4149715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312107476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544494504 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015322821 -0.005864133 0.005788171 2 6 0.000036233 -0.003472963 0.000851798 3 6 0.000040188 0.003472963 0.000854111 4 6 -0.015321435 0.005908404 0.005795789 5 1 0.000277940 0.000218480 -0.000430826 6 1 0.000276691 -0.000219229 -0.000430544 7 1 -0.000833245 0.000404020 0.000506004 8 1 0.000632584 -0.000051589 -0.000721709 9 1 0.000632485 0.000050277 -0.000720943 10 1 -0.000834220 -0.000401740 0.000506134 11 6 0.016019251 0.003357950 -0.006361446 12 1 -0.000434178 -0.000087887 0.000079634 13 1 -0.000379468 -0.000084349 0.000285645 14 6 0.016023227 -0.003403652 -0.006366994 15 1 -0.000434282 0.000088549 0.000079540 16 1 -0.000378951 0.000084898 0.000285636 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023227 RMS 0.005111872 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 = 0.000017207 at pt 45 Maximum DWI gradient std dev = 0.020783900 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 = 0.52230 # 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 -0.406339 -1.427262 0.530408 2 6 0 -1.232392 -0.718261 -0.276220 3 6 0 -1.230442 0.721381 -0.276184 4 6 0 -0.402485 1.428102 0.530509 5 1 0 -1.809457 -1.212674 -1.058157 6 1 0 -1.806132 1.217398 -1.058116 7 1 0 -0.262877 2.494493 0.421457 8 1 0 -0.004741 1.033609 1.460076 9 1 0 -0.007424 -1.033897 1.459945 10 1 0 -0.269525 -2.493999 0.421236 11 6 0 1.533488 -0.676567 -0.270139 12 1 0 1.988382 -1.255951 0.523401 13 1 0 1.297153 -1.251226 -1.157563 14 6 0 1.535153 0.672863 -0.270126 15 1 0 1.991595 1.251092 0.523377 16 1 0 1.300319 1.248106 -1.157578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.438526 1.439644 0.000000 4 C 2.855367 2.438531 1.354887 0.000000 5 H 2.130335 1.090354 2.165020 3.387791 0.000000 6 H 3.387781 2.165021 1.090353 2.130340 2.430074 7 H 3.925891 3.427609 2.137010 1.081006 4.280684 8 H 2.661100 2.755159 2.148123 1.085321 3.826785 9 H 1.085315 2.148126 2.755163 2.661084 3.101632 10 H 1.081001 2.137008 3.427598 3.925875 2.490338 11 C 2.228755 2.766202 3.097355 2.969623 3.476157 12 H 2.400850 3.361828 3.861348 3.594501 4.114216 13 H 2.404603 2.731193 3.325168 3.594044 3.108439 14 C 2.969978 3.097510 2.766027 2.228417 3.919522 15 H 3.594957 3.861580 3.361758 2.400626 4.797853 16 H 3.594380 3.325360 2.731125 2.404491 3.966866 6 7 8 9 10 6 H 0.000000 7 H 2.490330 0.000000 8 H 3.101626 1.810952 0.000000 9 H 3.826789 3.686904 2.067508 0.000000 10 H 4.280667 4.988497 3.686912 1.810942 0.000000 11 C 3.919321 3.709563 2.878280 2.344203 2.651776 12 H 4.797602 4.375431 3.176788 2.215776 2.577080 13 H 3.966657 4.354010 3.710449 2.932661 2.547856 14 C 3.475864 2.651327 2.344144 2.878493 3.709967 15 H 4.113999 2.576641 2.215866 3.177171 4.375935 16 H 3.108194 2.547629 2.932797 3.710681 4.354355 11 12 13 14 15 11 C 0.000000 12 H 1.082737 0.000000 13 H 1.083332 1.817542 0.000000 14 C 1.349431 2.134344 2.132206 0.000000 15 H 2.134338 2.507046 3.093445 1.082745 0.000000 16 H 2.132201 3.093448 2.499333 1.083338 1.817548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352870 3.7316600 2.3907884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976148231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581185960 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017288759 -0.006977874 0.006925482 2 6 -0.000420901 -0.003231592 0.000642388 3 6 -0.000416650 0.003233130 0.000645085 4 6 -0.017285498 0.007026757 0.006932669 5 1 0.000230677 0.000234086 -0.000448567 6 1 0.000229538 -0.000234773 -0.000448369 7 1 -0.001225796 0.000540652 0.000697950 8 1 0.000504610 0.000055528 -0.000663876 9 1 0.000504281 -0.000056772 -0.000663770 10 1 -0.001227166 -0.000537453 0.000698114 11 6 0.018578679 0.002818901 -0.007352961 12 1 -0.000204629 -0.000099021 -0.000002408 13 1 -0.000179163 -0.000094330 0.000199765 14 6 0.018583949 -0.002871004 -0.007358715 15 1 -0.000204542 0.000099311 -0.000002398 16 1 -0.000178631 0.000094454 0.000199612 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583949 RMS 0.005837443 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 = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011159442 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -0.423039 -1.433981 0.537005 2 6 0 -1.232859 -0.721255 -0.275606 3 6 0 -1.230905 0.724377 -0.275568 4 6 0 -0.419182 1.434867 0.537113 5 1 0 -1.807341 -1.210188 -1.063168 6 1 0 -1.804028 1.214905 -1.063125 7 1 0 -0.278373 2.500965 0.429946 8 1 0 0.000394 1.034484 1.454160 9 1 0 -0.002293 -1.034785 1.454029 10 1 0 -0.285037 -2.500430 0.429727 11 6 0 1.551480 -0.673856 -0.277241 12 1 0 1.987719 -1.257482 0.523362 13 1 0 1.296186 -1.252725 -1.156414 14 6 0 1.553148 0.670102 -0.277233 15 1 0 1.990935 1.252623 0.523338 16 1 0 1.299359 1.249604 -1.156430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350601 0.000000 3 C 2.443651 1.445634 0.000000 4 C 2.868851 2.443655 1.350608 0.000000 5 H 2.127658 1.090567 2.166826 3.388835 0.000000 6 H 3.388826 2.166827 1.090566 2.127662 2.425096 7 H 3.939059 3.433883 2.135728 1.080683 4.282498 8 H 2.667168 2.756016 2.145745 1.085046 3.826669 9 H 1.085042 2.145747 2.756020 2.667155 3.102457 10 H 1.080679 2.135726 3.433874 3.939047 2.492161 11 C 2.267048 2.784743 3.113956 2.998899 3.490989 12 H 2.417248 3.361252 3.863366 3.611386 4.113610 13 H 2.419970 2.730266 3.327312 3.610217 3.105218 14 C 2.999244 3.114116 2.784583 2.266741 3.930149 15 H 3.611827 3.863594 3.361183 2.417037 4.796805 16 H 3.610540 3.327501 2.730205 2.419875 3.963692 6 7 8 9 10 6 H 0.000000 7 H 2.492155 0.000000 8 H 3.102453 1.810329 0.000000 9 H 3.826672 3.691409 2.069271 0.000000 10 H 4.282483 5.001400 3.691416 1.810319 0.000000 11 C 3.929944 3.732018 2.884795 2.354097 2.684953 12 H 4.796560 4.389741 3.173162 2.208140 2.592124 13 H 3.963486 4.368748 3.704793 2.923688 2.563762 14 C 3.490712 2.684517 2.354048 2.885014 3.732425 15 H 4.113397 2.591686 2.208228 3.173544 4.390242 16 H 3.104983 2.563539 2.923828 3.705027 4.369091 11 12 13 14 15 11 C 0.000000 12 H 1.082539 0.000000 13 H 1.083148 1.816559 0.000000 14 C 1.343959 2.131991 2.129847 0.000000 15 H 2.131987 2.510107 3.095321 1.082545 0.000000 16 H 2.129844 3.095323 2.502330 1.083152 1.816565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079328 3.6791554 2.3651356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273428693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103398704427 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017520970 -0.007262100 0.007295173 2 6 -0.000808049 -0.002653598 0.000420473 3 6 -0.000805122 0.002655936 0.000422796 4 6 -0.017515908 0.007311181 0.007302288 5 1 0.000155953 0.000227442 -0.000408221 6 1 0.000154916 -0.000227949 -0.000408082 7 1 -0.001537889 0.000617730 0.000828381 8 1 0.000293849 0.000180573 -0.000528374 9 1 0.000293415 -0.000181241 -0.000528376 10 1 -0.001539394 -0.000613701 0.000828449 11 6 0.019255859 0.002062122 -0.007592116 12 1 0.000077965 -0.000093744 -0.000105570 13 1 0.000077393 -0.000087528 0.000088222 14 6 0.019261872 -0.002115448 -0.007597441 15 1 0.000078152 0.000093325 -0.000105650 16 1 0.000077959 0.000087000 0.000088047 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261872 RMS 0.005979856 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658008 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 = 1.04468 # 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 -0.439464 -1.440736 0.543767 2 6 0 -1.233677 -0.723614 -0.275211 3 6 0 -1.231720 0.726738 -0.275171 4 6 0 -0.435602 1.441669 0.543881 5 1 0 -1.806053 -1.207798 -1.067549 6 1 0 -1.802751 1.212510 -1.067506 7 1 0 -0.296869 2.508038 0.439593 8 1 0 0.003014 1.036796 1.449644 9 1 0 0.000322 -1.037103 1.449512 10 1 0 -0.303551 -2.507455 0.439374 11 6 0 1.569586 -0.671934 -0.284358 12 1 0 1.990052 -1.258782 0.522038 13 1 0 1.298092 -1.253978 -1.156325 14 6 0 1.571260 0.668130 -0.284355 15 1 0 1.993271 1.253914 0.522013 16 1 0 1.301273 1.250848 -1.156343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347502 0.000000 3 C 2.448729 1.450354 0.000000 4 C 2.882408 2.448731 1.347507 0.000000 5 H 2.125597 1.090801 2.167983 3.390356 0.000000 6 H 3.390349 2.167984 1.090800 2.125600 2.420310 7 H 3.952721 3.439786 2.134915 1.080400 4.284454 8 H 2.674802 2.757458 2.143756 1.084764 3.827164 9 H 1.084761 2.143758 2.757462 2.674792 3.102857 10 H 1.080397 2.134913 3.439779 3.952712 2.493479 11 C 2.305023 2.803754 3.131084 3.028874 3.506491 12 H 2.436417 3.363693 3.867511 3.629973 4.115798 13 H 2.438092 2.732673 3.331609 3.628072 3.105758 14 C 3.029211 3.131247 2.803608 2.304741 3.941921 15 H 3.630402 3.867735 3.363626 2.436217 4.798083 16 H 3.628384 3.331796 2.732619 2.438013 3.963369 6 7 8 9 10 6 H 0.000000 7 H 2.493475 0.000000 8 H 3.102854 1.809609 0.000000 9 H 3.827167 3.698146 2.073901 0.000000 10 H 4.284440 5.015497 3.698154 1.809599 0.000000 11 C 3.941714 3.757657 2.894939 2.366906 2.720582 12 H 4.797842 4.407463 3.174658 2.206439 2.612782 13 H 3.963166 4.386755 3.703505 2.919183 2.585096 14 C 3.506227 2.720160 2.366868 2.895162 3.758063 15 H 4.115588 2.612348 2.206528 3.175038 4.407961 16 H 3.105531 2.584879 2.919326 3.703739 4.387097 11 12 13 14 15 11 C 0.000000 12 H 1.082338 0.000000 13 H 1.082963 1.815415 0.000000 14 C 1.340066 2.130410 2.128251 0.000000 15 H 2.130408 2.512698 3.096710 1.082343 0.000000 16 H 2.128249 3.096712 2.504828 1.082967 1.815420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797798 3.6248650 2.3386073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9304037406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218553008 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-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 -0.016869714 -0.007018923 0.007165651 2 6 -0.001063749 -0.002056583 0.000274050 3 6 -0.001062087 0.002059468 0.000276093 4 6 -0.016863770 0.007065801 0.007172199 5 1 0.000083200 0.000211317 -0.000345928 6 1 0.000082271 -0.000211634 -0.000345822 7 1 -0.001750122 0.000641324 0.000896081 8 1 0.000087969 0.000288958 -0.000377841 9 1 0.000087388 -0.000289082 -0.000377929 10 1 -0.001751602 -0.000636714 0.000896066 11 6 0.018866342 0.001421785 -0.007402549 12 1 0.000331254 -0.000082433 -0.000196841 13 1 0.000309089 -0.000074840 -0.000014441 14 6 0.018872386 -0.001473585 -0.007407182 15 1 0.000331500 0.000081400 -0.000196973 16 1 0.000309645 0.000073740 -0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872386 RMS 0.005805303 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= -0.0001502056 Current lowest Hessian eigenvalue = 0.0000209806 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492115 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 = 1.30591 # 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 -0.455627 -1.447376 0.550555 2 6 0 -1.234751 -0.725473 -0.274936 3 6 0 -1.232793 0.728600 -0.274894 4 6 0 -0.451759 1.448353 0.550675 5 1 0 -1.805482 -1.205499 -1.071326 6 1 0 -1.802190 1.210209 -1.071281 7 1 0 -0.318005 2.515477 0.450112 8 1 0 0.003446 1.040377 1.446458 9 1 0 0.000747 -1.040684 1.446324 10 1 0 -0.324703 -2.514839 0.449892 11 6 0 1.587716 -0.670561 -0.291445 12 1 0 1.995057 -1.259891 0.519602 13 1 0 1.302531 -1.255025 -1.157185 14 6 0 1.589395 0.666708 -0.291446 15 1 0 1.998280 1.255008 0.519575 16 1 0 1.305719 1.251880 -1.157206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345218 0.000000 3 C 2.453614 1.454073 0.000000 4 C 2.895731 2.453615 1.345222 0.000000 5 H 2.123937 1.091053 2.168643 3.392105 0.000000 6 H 3.392099 2.168644 1.091052 2.123939 2.415710 7 H 3.966514 3.445268 2.134338 1.080165 4.286376 8 H 2.683711 2.759448 2.142088 1.084474 3.828238 9 H 1.084471 2.142089 2.759452 2.683702 3.102931 10 H 1.080163 2.134337 3.445262 3.966509 2.494229 11 C 2.342574 2.823049 3.148523 3.059154 3.522522 12 H 2.458040 3.368761 3.873542 3.649994 4.120449 13 H 2.458556 2.737990 3.337824 3.647269 3.109593 14 C 3.059482 3.148688 2.822915 2.342317 3.954561 15 H 3.650411 3.873763 3.368697 2.457853 4.801423 16 H 3.647570 3.338010 2.737944 2.458493 3.965559 6 7 8 9 10 6 H 0.000000 7 H 2.494226 0.000000 8 H 3.102929 1.808855 0.000000 9 H 3.828242 3.706794 2.081063 0.000000 10 H 4.286364 5.030320 3.706802 1.808846 0.000000 11 C 3.954352 3.785831 2.908183 2.382290 2.758312 12 H 4.801185 4.428147 3.180693 2.210009 2.638378 13 H 3.965356 4.407519 3.706137 2.918706 2.611077 14 C 3.522270 2.757903 2.382263 2.908408 3.786237 15 H 4.120243 2.637950 2.210100 3.181070 4.428640 16 H 3.109375 2.610867 2.918855 3.706369 4.407858 11 12 13 14 15 11 C 0.000000 12 H 1.082143 0.000000 13 H 1.082790 1.814175 0.000000 14 C 1.337270 2.129352 2.127169 0.000000 15 H 2.129351 2.514901 3.097718 1.082146 0.000000 16 H 2.127169 3.097719 2.506907 1.082792 1.814179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516950 3.5696135 2.3116410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6153692186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971582324828E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015793347 -0.006483279 0.006749632 2 6 -0.001209417 -0.001548743 0.000203572 3 6 -0.001208734 0.001551937 0.000205388 4 6 -0.015787116 0.006526825 0.006755392 5 1 0.000023880 0.000192072 -0.000281563 6 1 0.000023053 -0.000192224 -0.000281471 7 1 -0.001863246 0.000623539 0.000909845 8 1 -0.000077510 0.000366990 -0.000242502 9 1 -0.000078213 -0.000366681 -0.000242647 10 1 -0.001864601 -0.000618606 0.000909765 11 6 0.017906047 0.000960897 -0.006982781 12 1 0.000524563 -0.000070076 -0.000262905 13 1 0.000483869 -0.000061372 -0.000094906 14 6 0.017911547 -0.001009715 -0.006986649 15 1 0.000524831 0.000068581 -0.000263064 16 1 0.000484393 0.000059855 -0.000095105 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911547 RMS 0.005466695 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118715 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 = 1.56717 # 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 -0.471552 -1.453803 0.557286 2 6 0 -1.236027 -0.726940 -0.274708 3 6 0 -1.234069 0.730070 -0.274664 4 6 0 -0.467678 1.454824 0.557411 5 1 0 -1.805507 -1.203279 -1.074561 6 1 0 -1.802225 1.207989 -1.074515 7 1 0 -0.341336 2.523066 0.461216 8 1 0 0.002055 1.045019 1.444457 9 1 0 -0.000654 -1.045322 1.444321 10 1 0 -0.348051 -2.522366 0.460996 11 6 0 1.605827 -0.669563 -0.298476 12 1 0 2.002358 -1.260843 0.516252 13 1 0 1.309097 -1.255900 -1.158855 14 6 0 1.607511 0.665660 -0.298482 15 1 0 2.005585 1.255941 0.516224 16 1 0 1.312290 1.252736 -1.158879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343490 0.000000 3 C 2.458226 1.457011 0.000000 4 C 2.908630 2.458227 1.343493 0.000000 5 H 2.122527 1.091316 2.168921 3.393912 0.000000 6 H 3.393906 2.168921 1.091315 2.122529 2.411270 7 H 3.980160 3.450304 2.133852 1.079980 4.288130 8 H 2.693601 2.761922 2.140694 1.084177 3.829827 9 H 1.084174 2.140695 2.761927 2.693594 3.102775 10 H 1.079978 2.133851 3.450300 3.980157 2.494415 11 C 2.379678 2.842532 3.166156 3.089496 3.538977 12 H 2.481764 3.376065 3.881204 3.671189 4.127207 13 H 2.480931 2.745755 3.345678 3.667496 3.116188 14 C 3.089816 3.166324 2.842409 2.379441 3.967861 15 H 3.671595 3.881423 3.376003 2.481588 4.806536 16 H 3.667788 3.345863 2.745716 2.480883 3.969859 6 7 8 9 10 6 H 0.000000 7 H 2.494413 0.000000 8 H 3.102774 1.808121 0.000000 9 H 3.829831 3.716981 2.090342 0.000000 10 H 4.288119 5.045437 3.716989 1.808114 0.000000 11 C 3.967651 3.815948 2.923986 2.399857 2.797734 12 H 4.806301 4.451281 3.190577 2.218066 2.668130 13 H 3.969658 4.430480 3.712118 2.921697 2.640832 14 C 3.538735 2.797339 2.399841 2.924211 3.816352 15 H 4.127005 2.667709 2.218161 3.190951 4.451770 16 H 3.115979 2.640630 2.921852 3.712349 4.430815 11 12 13 14 15 11 C 0.000000 12 H 1.081958 0.000000 13 H 1.082632 1.812904 0.000000 14 C 1.335224 2.128641 2.126426 0.000000 15 H 2.128640 2.516787 3.098441 1.081961 0.000000 16 H 2.126426 3.098441 2.508638 1.082634 1.812908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242568 3.5139751 2.2845321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2888980327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942798008796E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014532797 -0.005814495 0.006193712 2 6 -0.001284767 -0.001147451 0.000184245 3 6 -0.001284759 0.001150799 0.000185864 4 6 -0.014526659 0.005854257 0.006198626 5 1 -0.000019652 0.000172542 -0.000224336 6 1 -0.000020386 -0.000172566 -0.000224249 7 1 -0.001889517 0.000577302 0.000882587 8 1 -0.000196386 0.000413084 -0.000133266 9 1 -0.000197173 -0.000412472 -0.000133445 10 1 -0.001890695 -0.000572268 0.000882465 11 6 0.016665808 0.000647140 -0.006450683 12 1 0.000655027 -0.000058348 -0.000302700 13 1 0.000597864 -0.000049000 -0.000150972 14 6 0.016670468 -0.000692295 -0.006453819 15 1 0.000655288 0.000056548 -0.000302862 16 1 0.000598335 0.000047224 -0.000151166 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670468 RMS 0.005051216 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252233 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 = 1.82845 # 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 -0.487270 -1.459965 0.563916 2 6 0 -1.237483 -0.728101 -0.274483 3 6 0 -1.235524 0.731236 -0.274437 4 6 0 -0.483389 1.461029 0.564047 5 1 0 -1.806016 -1.201127 -1.077341 6 1 0 -1.802743 1.205837 -1.077294 7 1 0 -0.366402 2.530618 0.472655 8 1 0 -0.000833 1.050508 1.443478 9 1 0 -0.003552 -1.050802 1.443339 10 1 0 -0.373132 -2.529852 0.472432 11 6 0 1.623912 -0.668821 -0.305441 12 1 0 2.011604 -1.261665 0.512175 13 1 0 1.317398 -1.256635 -1.161195 14 6 0 1.625600 0.664870 -0.305449 15 1 0 2.014835 1.256737 0.512144 16 1 0 1.320598 1.253446 -1.161220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.462535 1.459338 0.000000 4 C 2.920996 2.462535 1.342148 0.000000 5 H 2.121276 1.091588 2.168903 3.395669 0.000000 6 H 3.395664 2.168904 1.091587 2.121277 2.406967 7 H 3.993455 3.454887 2.133376 1.079842 4.289626 8 H 2.704204 2.764804 2.139539 1.083876 3.831850 9 H 1.083874 2.139540 2.764809 2.704199 3.102467 10 H 1.079841 2.133375 3.454884 3.993454 2.494085 11 C 2.416357 2.862176 3.183943 3.119774 3.555782 12 H 2.507264 3.385275 3.890277 3.693338 4.135752 13 H 2.504831 2.755544 3.354904 3.688494 3.125032 14 C 3.120086 3.184113 2.862062 2.416139 3.981677 15 H 3.693735 3.890493 3.385217 2.507100 4.813155 16 H 3.688778 3.355087 2.755513 2.504797 3.975887 6 7 8 9 10 6 H 0.000000 7 H 2.494085 0.000000 8 H 3.102466 1.807447 0.000000 9 H 3.831853 3.728331 2.101311 0.000000 10 H 4.289616 5.060474 3.728339 1.807440 0.000000 11 C 3.981465 3.847492 2.941871 2.419252 2.838433 12 H 4.812922 4.476369 3.203650 2.229885 2.701267 13 H 3.975687 4.455101 3.720882 2.927606 2.673520 14 C 3.555549 2.838051 2.419245 2.942096 3.847892 15 H 4.135553 2.700855 2.229984 3.204020 4.476854 16 H 3.124831 2.673329 2.927767 3.721110 4.455433 11 12 13 14 15 11 C 0.000000 12 H 1.081787 0.000000 13 H 1.082492 1.811660 0.000000 14 C 1.333692 2.128155 2.125904 0.000000 15 H 2.128155 2.518405 3.098955 1.081790 0.000000 16 H 2.125904 3.098955 2.510082 1.082494 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978170 3.4583115 2.2574604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9557396781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916144663982E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013216159 -0.005108049 0.005586572 2 6 -0.001321345 -0.000841469 0.000193485 3 6 -0.001321746 0.000844892 0.000194928 4 6 -0.013210354 0.005143962 0.005590673 5 1 -0.000048897 0.000153788 -0.000177249 6 1 -0.000049549 -0.000153719 -0.000177163 7 1 -0.001845791 0.000513966 0.000827172 8 1 -0.000275052 0.000431121 -0.000050604 9 1 -0.000275882 -0.000430309 -0.000050789 10 1 -0.001846767 -0.000509056 0.000827020 11 6 0.015312324 0.000436596 -0.005874647 12 1 0.000731595 -0.000047655 -0.000320533 13 1 0.000659660 -0.000038289 -0.000185434 14 6 0.015316071 -0.000477857 -0.005877132 15 1 0.000731828 0.000045687 -0.000320681 16 1 0.000660066 0.000036392 -0.000185619 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316071 RMS 0.004608154 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 = 0.002727252 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 = 2.08974 # 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 -0.502810 -1.465831 0.570427 2 6 0 -1.239118 -0.729023 -0.274227 3 6 0 -1.237160 0.732161 -0.274180 4 6 0 -0.498922 1.466937 0.570562 5 1 0 -1.806909 -1.199033 -1.079752 6 1 0 -1.803645 1.203745 -1.079704 7 1 0 -0.392748 2.537977 0.484214 8 1 0 -0.004966 1.056639 1.443372 9 1 0 -0.007697 -1.056921 1.443230 10 1 0 -0.399491 -2.537142 0.483989 11 6 0 1.641988 -0.668260 -0.312334 12 1 0 2.022502 -1.262372 0.507525 13 1 0 1.327104 -1.257250 -1.164076 14 6 0 1.643680 0.664260 -0.312345 15 1 0 2.025735 1.257415 0.507492 16 1 0 1.330309 1.254034 -1.164104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.466536 1.461185 0.000000 4 C 2.932771 2.466536 1.341074 0.000000 5 H 2.120129 1.091864 2.168657 3.397318 0.000000 6 H 3.397314 2.168657 1.091864 2.120130 2.402781 7 H 4.006248 3.459026 2.132877 1.079748 4.290815 8 H 2.715279 2.768008 2.138591 1.083575 3.834216 9 H 1.083573 2.138592 2.768013 2.715274 3.102064 10 H 1.079747 2.132876 3.459024 4.006249 2.493320 11 C 2.452661 2.881998 3.201894 3.149932 3.572890 12 H 2.534276 3.396139 3.900592 3.716273 4.145823 13 H 2.529940 2.767011 3.365282 3.710060 3.135688 14 C 3.150237 3.202064 2.881892 2.452460 3.995915 15 H 3.716661 3.900805 3.396084 2.534122 4.821063 16 H 3.710336 3.365464 2.766987 2.529918 3.983315 6 7 8 9 10 6 H 0.000000 7 H 2.493320 0.000000 8 H 3.102064 1.806854 0.000000 9 H 3.834220 3.740491 2.113562 0.000000 10 H 4.290806 5.075123 3.740498 1.806848 0.000000 11 C 3.995703 3.880025 2.961459 2.440189 2.880015 12 H 4.820833 4.502957 3.219355 2.244874 2.737087 13 H 3.983115 4.480904 3.731927 2.935962 2.708389 14 C 3.572665 2.879646 2.440192 2.961681 3.880421 15 H 4.145627 2.736684 2.244978 3.219721 4.503436 16 H 3.135494 2.708208 2.936130 3.732153 4.481231 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082371 1.810485 0.000000 14 C 1.332521 2.127816 2.125527 0.000000 15 H 2.127816 2.519789 3.099317 1.081634 0.000000 16 H 2.125528 3.099318 2.511286 1.082372 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725792 3.4028309 2.2305257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191234706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891754397130E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011911829 -0.004416099 0.004977667 2 6 -0.001339241 -0.000613009 0.000215983 3 6 -0.001339873 0.000616465 0.000217257 4 6 -0.011906505 0.004448260 0.004981042 5 1 -0.000066631 0.000136087 -0.000140228 6 1 -0.000067207 -0.000135957 -0.000140140 7 1 -0.001749442 0.000442604 0.000754443 8 1 -0.000323325 0.000426686 0.000009499 9 1 -0.000324163 -0.000425760 0.000009319 10 1 -0.001750218 -0.000437947 0.000754280 11 6 0.013939811 0.000294890 -0.005293745 12 1 0.000766365 -0.000038102 -0.000321989 13 1 0.000681337 -0.000029339 -0.000202712 14 6 0.013942694 -0.000332264 -0.005295680 15 1 0.000766555 0.000036067 -0.000322117 16 1 0.000681672 0.000027418 -0.000202878 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942694 RMS 0.004164983 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442529 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 = 2.35104 # 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 -0.518199 -1.471386 0.576810 2 6 0 -1.240950 -0.729755 -0.273922 3 6 0 -1.238993 0.732898 -0.273873 4 6 0 -0.514304 1.472534 0.576949 5 1 0 -1.808106 -1.196994 -1.081878 6 1 0 -1.804851 1.201708 -1.081829 7 1 0 -0.419943 2.545021 0.495718 8 1 0 -0.010172 1.063223 1.444018 9 1 0 -0.012916 -1.063490 1.443874 10 1 0 -0.426699 -2.544113 0.495490 11 6 0 1.660082 -0.667827 -0.319160 12 1 0 2.034824 -1.262974 0.502423 13 1 0 1.337946 -1.257767 -1.167392 14 6 0 1.661777 0.663779 -0.319173 15 1 0 2.038060 1.257985 0.502388 16 1 0 1.341156 1.254520 -1.167422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.470237 1.462654 0.000000 4 C 2.943923 2.470237 1.340199 0.000000 5 H 2.119056 1.092142 2.168236 3.398825 0.000000 6 H 3.398821 2.168236 1.092141 2.119057 2.398704 7 H 4.018427 3.462738 2.132347 1.079690 4.291676 8 H 2.726607 2.771444 2.137818 1.083279 3.836835 9 H 1.083278 2.137819 2.771449 2.726603 3.101606 10 H 1.079689 2.132345 3.462736 4.018428 2.492210 11 C 2.488650 2.902045 3.220049 3.179955 3.590277 12 H 2.562596 3.408479 3.912035 3.739868 4.157220 13 H 2.556002 2.779890 3.376646 3.732037 3.147801 14 C 3.180253 3.220219 2.901947 2.488464 4.010522 15 H 3.740249 3.912246 3.408426 2.562450 4.830095 16 H 3.732307 3.376827 2.779872 2.555993 3.991879 6 7 8 9 10 6 H 0.000000 7 H 2.492211 0.000000 8 H 3.101605 1.806353 0.000000 9 H 3.836838 3.753135 2.126714 0.000000 10 H 4.291668 5.089139 3.753142 1.806348 0.000000 11 C 4.010310 3.913173 2.982462 2.462470 2.922115 12 H 4.829867 4.530646 3.237252 2.262601 2.774970 13 H 3.991680 4.507471 3.744847 2.946401 2.744783 14 C 3.590059 2.921759 2.462481 2.982681 3.913563 15 H 4.157027 2.774578 2.262709 3.237613 4.531118 16 H 3.147615 2.744612 2.946575 3.745070 4.507794 11 12 13 14 15 11 C 0.000000 12 H 1.081494 0.000000 13 H 1.082265 1.809405 0.000000 14 C 1.331607 2.127571 2.125248 0.000000 15 H 2.127572 2.520961 3.099570 1.081495 0.000000 16 H 2.125249 3.099570 2.512289 1.082266 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486602 3.3476379 2.2037765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2811777359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869649041473E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010655977 -0.003764323 0.004393012 2 6 -0.001349751 -0.000444824 0.000242316 3 6 -0.001350485 0.000448301 0.000243431 4 6 -0.010651226 0.003792930 0.004395761 5 1 -0.000075677 0.000119417 -0.000111902 6 1 -0.000076185 -0.000119252 -0.000111815 7 1 -0.001616343 0.000369927 0.000672749 8 1 -0.000350258 0.000405418 0.000052109 9 1 -0.000351072 -0.000404434 0.000051943 10 1 -0.001616932 -0.000365626 0.000672587 11 6 0.012600761 0.000198634 -0.004729883 12 1 0.000770578 -0.000029756 -0.000312205 13 1 0.000674346 -0.000022058 -0.000207140 14 6 0.012602888 -0.000232264 -0.004731367 15 1 0.000770722 0.000027727 -0.000312311 16 1 0.000674611 0.000020183 -0.000207285 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602888 RMS 0.003736725 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327063 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 = 2.61234 # 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 -0.533457 -1.476615 0.583065 2 6 0 -1.243010 -0.730337 -0.273550 3 6 0 -1.241054 0.733485 -0.273500 4 6 0 -0.529555 1.477804 0.583208 5 1 0 -1.809541 -1.195011 -1.083794 6 1 0 -1.806295 1.199728 -1.083743 7 1 0 -0.447580 2.551651 0.507021 8 1 0 -0.016353 1.070080 1.445332 9 1 0 -0.019111 -1.070330 1.445185 10 1 0 -0.454347 -2.550670 0.506791 11 6 0 1.678228 -0.667490 -0.325920 12 1 0 2.048404 -1.263481 0.496959 13 1 0 1.349719 -1.258200 -1.171050 14 6 0 1.679926 0.663392 -0.325935 15 1 0 2.051642 1.258456 0.496923 16 1 0 1.352934 1.254920 -1.171083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.473649 1.463823 0.000000 4 C 2.954422 2.473649 1.339474 0.000000 5 H 2.118044 1.092417 2.167683 3.400176 0.000000 6 H 3.400173 2.167683 1.092416 2.118045 2.394741 7 H 4.029899 3.466042 2.131793 1.079663 4.292215 8 H 2.737984 2.775021 2.137188 1.082993 3.839614 9 H 1.082992 2.137189 2.775026 2.737982 3.101116 10 H 1.079662 2.131792 3.466041 4.029901 2.490849 11 C 2.524379 2.922384 3.238470 3.209845 3.607934 12 H 2.592074 3.422183 3.924540 3.764035 4.169797 13 H 2.582823 2.793992 3.388881 3.754306 3.161096 14 C 3.210137 3.238639 2.922292 2.524206 4.025469 15 H 3.764408 3.924749 3.422133 2.591937 4.840134 16 H 3.754570 3.389061 2.793980 2.582824 4.001379 6 7 8 9 10 6 H 0.000000 7 H 2.490850 0.000000 8 H 3.101116 1.805945 0.000000 9 H 3.839618 3.765963 2.140411 0.000000 10 H 4.292208 5.102326 3.765970 1.805941 0.000000 11 C 4.025258 3.946608 3.004677 2.485971 2.964398 12 H 4.839909 4.559086 3.257014 2.282774 2.814376 13 H 4.001182 4.534443 3.759321 2.958661 2.782136 14 C 3.607723 2.964054 2.485990 3.004894 3.946993 15 H 4.169607 2.813994 2.282886 3.257370 4.559552 16 H 3.160917 2.781976 2.958841 3.759541 4.534760 11 12 13 14 15 11 C 0.000000 12 H 1.081371 0.000000 13 H 1.082175 1.808436 0.000000 14 C 1.330883 2.127386 2.125035 0.000000 15 H 2.127386 2.521939 3.099740 1.081373 0.000000 16 H 2.125036 3.099740 2.513123 1.082176 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261326 3.2927723 2.1772323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9432844609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849780553590E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009467328 -0.003163591 0.003845474 2 6 -0.001358108 -0.000322326 0.000266947 3 6 -0.001358861 0.000325820 0.000267917 4 6 -0.009463203 0.003188883 0.003847699 5 1 -0.000078592 0.000103663 -0.000090606 6 1 -0.000079036 -0.000103481 -0.000090520 7 1 -0.001460147 0.000300605 0.000588169 8 1 -0.000362682 0.000372256 0.000081791 9 1 -0.000363445 -0.000371250 0.000081647 10 1 -0.001460570 -0.000296726 0.000588013 11 6 0.011323833 0.000132635 -0.004194942 12 1 0.000753284 -0.000022653 -0.000295236 13 1 0.000647968 -0.000016287 -0.000202422 14 6 0.011325336 -0.000162736 -0.004196065 15 1 0.000753383 0.000020682 -0.000295320 16 1 0.000648168 0.000014503 -0.000202545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325336 RMS 0.003331382 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 = 0.002320930 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 = 2.87365 # 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 -0.548596 -1.481502 0.589192 2 6 0 -1.245340 -0.730800 -0.273103 3 6 0 -1.243385 0.733954 -0.273051 4 6 0 -0.544688 1.482731 0.589339 5 1 0 -1.811163 -1.193093 -1.085565 6 1 0 -1.807924 1.197814 -1.085512 7 1 0 -0.475277 2.557792 0.518004 8 1 0 -0.023467 1.077040 1.447258 9 1 0 -0.026239 -1.077270 1.447108 10 1 0 -0.482053 -2.556739 0.517771 11 6 0 1.696464 -0.667223 -0.332617 12 1 0 2.063123 -1.263899 0.491199 13 1 0 1.362267 -1.258565 -1.174974 14 6 0 1.698164 0.663078 -0.332634 15 1 0 2.066362 1.258835 0.491162 16 1 0 1.365486 1.255250 -1.175008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.476781 1.464756 0.000000 4 C 2.964236 2.476780 1.338866 0.000000 5 H 2.117089 1.092686 2.167039 3.401366 0.000000 6 H 3.401364 2.167039 1.092686 2.117090 2.390908 7 H 4.040587 3.468961 2.131231 1.079659 4.292454 8 H 2.749214 2.778651 2.136673 1.082720 3.842466 9 H 1.082719 2.136674 2.778656 2.749212 3.100613 10 H 1.079658 2.131230 3.468960 4.040589 2.489327 11 C 2.559898 2.943093 3.257232 3.239610 3.625868 12 H 2.622600 3.437191 3.938083 3.788705 4.183454 13 H 2.610245 2.809185 3.401914 3.776768 3.175364 14 C 3.239895 3.257400 2.943007 2.559737 4.040748 15 H 3.789072 3.938289 3.437143 2.622471 4.851105 16 H 3.777026 3.402093 2.809178 2.610255 4.011668 6 7 8 9 10 6 H 0.000000 7 H 2.489329 0.000000 8 H 3.100613 1.805622 0.000000 9 H 3.842470 3.778697 2.154312 0.000000 10 H 4.292448 5.114536 3.778702 1.805619 0.000000 11 C 4.040539 3.980043 3.027965 2.510631 3.006554 12 H 4.850882 4.587975 3.278399 2.305217 2.854831 13 H 4.011472 4.561505 3.775103 2.972563 2.819957 14 C 3.625662 3.006223 2.510656 3.028178 3.980421 15 H 4.183267 2.854460 2.305332 3.278750 4.588435 16 H 3.175191 2.819808 2.972747 3.775320 4.561815 11 12 13 14 15 11 C 0.000000 12 H 1.081265 0.000000 13 H 1.082098 1.807584 0.000000 14 C 1.330302 2.127237 2.124870 0.000000 15 H 2.127237 2.522736 3.099848 1.081266 0.000000 16 H 2.124870 3.099848 2.513817 1.082099 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050517 3.2382362 2.1508969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6063536653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832055713452E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.008355216 -0.002617426 0.003340957 2 6 -0.001365879 -0.000233637 0.000286528 3 6 -0.001366606 0.000237153 0.000287366 4 6 -0.008351743 0.002639655 0.003342749 5 1 -0.000077395 0.000088735 -0.000074664 6 1 -0.000077781 -0.000088548 -0.000074581 7 1 -0.001292148 0.000237636 0.000505034 8 1 -0.000365143 0.000331294 0.000101989 9 1 -0.000365834 -0.000330291 0.000101868 10 1 -0.001292431 -0.000234211 0.000504889 11 6 0.010123989 0.000087080 -0.003695057 12 1 0.000721296 -0.000016791 -0.000274028 13 1 0.000609199 -0.000011815 -0.000191479 14 6 0.010124996 -0.000113897 -0.003695896 15 1 0.000721354 0.000014912 -0.000274094 16 1 0.000609341 0.000010151 -0.000191581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124996 RMS 0.002953047 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 = 0.002372768 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 = 3.13496 # 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 -0.563620 -1.486024 0.595192 2 6 0 -1.247988 -0.731169 -0.272573 3 6 0 -1.246035 0.734330 -0.272520 4 6 0 -0.559706 1.487293 0.595341 5 1 0 -1.812934 -1.191254 -1.087245 6 1 0 -1.809704 1.195980 -1.087190 7 1 0 -0.502676 2.563388 0.528565 8 1 0 -0.031505 1.083936 1.449762 9 1 0 -0.034292 -1.084144 1.449610 10 1 0 -0.509460 -2.562261 0.528329 11 6 0 1.714826 -0.667012 -0.339254 12 1 0 2.078895 -1.264236 0.485193 13 1 0 1.375471 -1.258872 -1.179096 14 6 0 1.716527 0.662818 -0.339273 15 1 0 2.082136 1.259131 0.485154 16 1 0 1.378693 1.255522 -1.179133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.479634 1.465500 0.000000 4 C 2.973320 2.479633 1.338351 0.000000 5 H 2.116192 1.092947 2.166339 3.402395 0.000000 6 H 3.402393 2.166339 1.092946 2.116193 2.387236 7 H 4.050419 3.471515 2.130674 1.079672 4.292430 8 H 2.760096 2.782243 2.136249 1.082464 3.845307 9 H 1.082463 2.136250 2.782247 2.760095 3.100109 10 H 1.079671 2.130673 3.471514 4.050421 2.487727 11 C 2.595243 2.964259 3.276417 3.269250 3.644093 12 H 2.654087 3.453480 3.952664 3.813825 4.198122 13 H 2.638138 2.825384 3.415703 3.799337 3.190445 14 C 3.269528 3.276583 2.964177 2.595092 4.056371 15 H 3.814185 3.952869 3.453434 2.653964 4.862962 16 H 3.799589 3.415881 2.825382 2.638156 4.022641 6 7 8 9 10 6 H 0.000000 7 H 2.487729 0.000000 8 H 3.100109 1.805376 0.000000 9 H 3.845310 3.791068 2.168082 0.000000 10 H 4.292425 5.125653 3.791073 1.805374 0.000000 11 C 4.056163 4.013216 3.052224 2.536424 3.048298 12 H 4.862742 4.617044 3.301226 2.329827 2.895913 13 H 4.022448 4.588378 3.791995 2.987986 2.857812 14 C 3.643892 3.047979 2.536455 3.052433 4.013587 15 H 4.197936 2.895552 2.329944 3.301572 4.617496 16 H 3.190278 2.857673 2.988175 3.792209 4.588683 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.082033 1.806847 0.000000 14 C 1.329830 2.127108 2.124739 0.000000 15 H 2.127109 2.523370 3.099911 1.081175 0.000000 16 H 2.124739 3.099911 2.514396 1.082033 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): 4.0854717 3.1840139 2.1247694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2710278157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816351916126E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007324048 -0.002126055 0.002881656 2 6 -0.001372164 -0.000169585 0.000299085 3 6 -0.001372840 0.000173120 0.000299804 4 6 -0.007321227 0.002145475 0.002883094 5 1 -0.000073750 0.000074599 -0.000062592 6 1 -0.000074082 -0.000074417 -0.000062513 7 1 -0.001121529 0.000182729 0.000426426 8 1 -0.000360365 0.000285891 0.000115018 9 1 -0.000360969 -0.000284908 0.000114920 10 1 -0.001121697 -0.000179763 0.000426295 11 6 0.009008235 0.000055573 -0.003233037 12 1 0.000679600 -0.000012102 -0.000250642 13 1 0.000563128 -0.000008413 -0.000176542 14 6 0.009008858 -0.000079364 -0.003233657 15 1 0.000679628 0.000010338 -0.000250691 16 1 0.000563222 0.000006884 -0.000176623 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008858 RMS 0.002603621 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 = 0.002441191 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 = 3.39627 # 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 -0.578523 -1.490153 0.601063 2 6 0 -1.251010 -0.731461 -0.271955 3 6 0 -1.249058 0.734630 -0.271901 4 6 0 -0.574604 1.491461 0.601215 5 1 0 -1.814836 -1.189517 -1.088876 6 1 0 -1.811613 1.194247 -1.088820 7 1 0 -0.529445 2.568395 0.538625 8 1 0 -0.040477 1.090599 1.452823 9 1 0 -0.043278 -1.090783 1.452669 10 1 0 -0.536234 -2.567197 0.538385 11 6 0 1.733347 -0.666843 -0.345829 12 1 0 2.095658 -1.264501 0.478979 13 1 0 1.389238 -1.259134 -1.183358 14 6 0 1.735049 0.662600 -0.345848 15 1 0 2.098898 1.259352 0.478939 16 1 0 1.392461 1.255746 -1.183397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.482205 1.466092 0.000000 4 C 2.981616 2.482204 1.337914 0.000000 5 H 2.115359 1.093194 2.165617 3.403267 0.000000 6 H 3.403266 2.165617 1.093194 2.115360 2.383767 7 H 4.059324 3.473722 2.130138 1.079696 4.292189 8 H 2.770428 2.785706 2.135897 1.082228 3.848053 9 H 1.082228 2.135898 2.785710 2.770427 3.099616 10 H 1.079695 2.130137 3.473722 4.059326 2.486122 11 C 2.630434 2.985970 3.296109 3.298758 3.662637 12 H 2.686460 3.471055 3.968308 3.839344 4.213758 13 H 2.666385 2.842534 3.430226 3.821930 3.206222 14 C 3.299030 3.296273 2.985892 2.630292 4.072359 15 H 3.839698 3.968509 3.471009 2.686343 4.875686 16 H 3.822176 3.430402 2.842536 2.666410 4.034228 6 7 8 9 10 6 H 0.000000 7 H 2.486124 0.000000 8 H 3.099615 1.805195 0.000000 9 H 3.848057 3.802817 2.181384 0.000000 10 H 4.292185 5.135597 3.802821 1.805192 0.000000 11 C 4.072154 4.045893 3.077370 2.563341 3.089365 12 H 4.875469 4.646053 3.325348 2.356543 2.937244 13 H 4.034038 4.614818 3.809827 3.004843 2.895319 14 C 3.662440 3.089058 2.563376 3.077575 4.046256 15 H 4.213574 2.936893 2.356661 3.325689 4.646497 16 H 3.206060 2.895190 3.005036 3.810038 4.615115 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126992 2.124634 0.000000 15 H 2.126993 2.523855 3.099939 1.081098 0.000000 16 H 2.124634 3.099939 2.514882 1.081977 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674533 3.1300877 2.0988496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9378271419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802527714239E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-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=2.35D-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 -0.006375694 -0.001688770 0.002467769 2 6 -0.001374593 -0.000123271 0.000303567 3 6 -0.001375208 0.000126818 0.000304181 4 6 -0.006373507 0.001705631 0.002468919 5 1 -0.000069004 0.000061306 -0.000053123 6 1 -0.000069285 -0.000061133 -0.000053051 7 1 -0.000955613 0.000136543 0.000354533 8 1 -0.000349851 0.000238829 0.000122287 9 1 -0.000350360 -0.000237881 0.000122210 10 1 -0.000955692 -0.000134023 0.000354417 11 6 0.007978932 0.000033858 -0.002809790 12 1 0.000631865 -0.000008464 -0.000226493 13 1 0.000513408 -0.000005859 -0.000159296 14 6 0.007979271 -0.000054880 -0.002810242 15 1 0.000631868 0.000006828 -0.000226529 16 1 0.000513463 0.000004470 -0.000159360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979271 RMS 0.002283766 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 = 0.002496572 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65757 # 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 -0.593290 -1.493853 0.606801 2 6 0 -1.254463 -0.731692 -0.271251 3 6 0 -1.252512 0.734870 -0.271195 4 6 0 -0.589366 1.495201 0.606957 5 1 0 -1.816866 -1.187908 -1.090487 6 1 0 -1.813652 1.192643 -1.090428 7 1 0 -0.555284 2.572784 0.548126 8 1 0 -0.050385 1.096862 1.456416 9 1 0 -0.053199 -1.097020 1.456260 10 1 0 -0.562077 -2.571519 0.547883 11 6 0 1.752055 -0.666709 -0.352336 12 1 0 2.113359 -1.264701 0.472588 13 1 0 1.403489 -1.259358 -1.187706 14 6 0 1.753758 0.662417 -0.352357 15 1 0 2.116599 1.259507 0.472547 16 1 0 1.406714 1.255932 -1.187745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 2.484483 1.466564 0.000000 4 C 2.989056 2.484483 1.337541 0.000000 5 H 2.114599 1.093425 2.164905 3.403989 0.000000 6 H 3.403988 2.164905 1.093425 2.114599 2.380554 7 H 4.067238 3.475600 2.129634 1.079726 4.291789 8 H 2.780000 2.788951 2.135600 1.082015 3.850629 9 H 1.082014 2.135601 2.788955 2.779999 3.099145 10 H 1.079726 2.129634 3.475600 4.067240 2.484579 11 C 2.665475 3.008313 3.316389 3.328115 3.681537 12 H 2.719647 3.489931 3.985046 3.865209 4.230340 13 H 2.694879 2.860600 3.445473 3.844461 3.222615 14 C 3.328381 3.316551 3.008238 2.665341 4.088752 15 H 3.865556 3.985244 3.489887 2.719534 4.889281 16 H 3.844702 3.445646 2.860604 2.694910 4.046391 6 7 8 9 10 6 H 0.000000 7 H 2.484580 0.000000 8 H 3.099145 1.805065 0.000000 9 H 3.850632 3.813693 2.193884 0.000000 10 H 4.291785 5.144307 3.813696 1.805063 0.000000 11 C 4.088550 4.077863 3.103314 2.591357 3.129521 12 H 4.889067 4.674790 3.350625 2.385310 2.978490 13 H 4.046204 4.640605 3.828434 3.023053 2.932147 14 C 3.681345 3.129225 2.591396 3.103515 4.078218 15 H 4.230158 2.978148 2.385429 3.350961 4.675226 16 H 3.222457 2.932028 3.023248 3.828641 4.640896 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126883 2.124550 0.000000 15 H 2.126884 2.524211 3.099943 1.081035 0.000000 16 H 2.124551 3.099943 2.515292 1.081930 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): 4.0510653 3.0764495 2.0731427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6072475095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790430284228E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.005510726 -0.001304903 0.002098339 2 6 -0.001370084 -0.000089624 0.000299711 3 6 -0.001370639 0.000093164 0.000300234 4 6 -0.005509131 0.001319444 0.002099253 5 1 -0.000064224 0.000048984 -0.000045227 6 1 -0.000064460 -0.000048821 -0.000045160 7 1 -0.000800064 0.000098962 0.000290811 8 1 -0.000334422 0.000192464 0.000124605 9 1 -0.000334831 -0.000191562 0.000124544 10 1 -0.000800080 -0.000096858 0.000290711 11 6 0.007035772 0.000019033 -0.002425146 12 1 0.000580842 -0.000005720 -0.000202560 13 1 0.000462648 -0.000003952 -0.000141004 14 6 0.007035902 -0.000037534 -0.002425470 15 1 0.000580828 0.000004220 -0.000202587 16 1 0.000462672 0.000002704 -0.000141053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035902 RMS 0.001993405 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 = 0.002520930 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 = 3.91887 # 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 -0.607898 -1.497089 0.612402 2 6 0 -1.258403 -0.731874 -0.270463 3 6 0 -1.256454 0.735062 -0.270405 4 6 0 -0.603970 1.498475 0.612559 5 1 0 -1.819050 -1.186457 -1.092086 6 1 0 -1.815842 1.191198 -1.092026 7 1 0 -0.579940 2.576539 0.557044 8 1 0 -0.061210 1.102561 1.460503 9 1 0 -0.064036 -1.102689 1.460345 10 1 0 -0.586735 -2.575209 0.556797 11 6 0 1.770972 -0.666602 -0.358767 12 1 0 2.131956 -1.264847 0.466049 13 1 0 1.418159 -1.259552 -1.192085 14 6 0 1.772675 0.662261 -0.358788 15 1 0 2.135194 1.259605 0.466007 16 1 0 1.421384 1.256086 -1.192126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 2.486458 1.466938 0.000000 4 C 2.995567 2.486457 1.337221 0.000000 5 H 2.113921 1.093634 2.164234 3.404570 0.000000 6 H 3.404569 2.164234 1.093634 2.113921 2.377657 7 H 4.074101 3.477165 2.129174 1.079760 4.291289 8 H 2.788606 2.791893 2.135347 1.081825 3.852962 9 H 1.081825 2.135348 2.791896 2.788606 3.098708 10 H 1.079760 2.129173 3.477166 4.074102 2.483153 11 C 2.700352 3.031364 3.337331 3.357289 3.700846 12 H 2.753571 3.510134 4.002914 3.891363 4.247867 13 H 2.723509 2.879551 3.461435 3.866842 3.239577 14 C 3.357548 3.337491 3.031292 2.700224 4.105602 15 H 3.891703 4.003108 3.510089 2.753463 4.903766 16 H 3.867077 3.461605 2.879558 2.723546 4.059118 6 7 8 9 10 6 H 0.000000 7 H 2.483154 0.000000 8 H 3.098708 1.804974 0.000000 9 H 3.852965 3.823458 2.205252 0.000000 10 H 4.291286 5.151752 3.823460 1.804972 0.000000 11 C 4.105402 4.108949 3.129948 2.620419 3.168568 12 H 4.903556 4.703074 3.376912 2.416051 3.019365 13 H 4.058935 4.665560 3.847640 3.042514 2.968020 14 C 3.700657 3.168281 2.620461 3.130144 4.109297 15 H 4.247686 3.019033 2.416170 3.377241 4.703503 16 H 3.239424 2.967910 3.042712 3.847843 4.665844 11 12 13 14 15 11 C 0.000000 12 H 1.080984 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126777 2.124484 0.000000 15 H 2.126778 2.524454 3.099929 1.080985 0.000000 16 H 2.124484 3.099929 2.515641 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363795 3.0231098 2.0476606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798150540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779901175936E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004728916 -0.000974053 0.001771593 2 6 -0.001355544 -0.000065010 0.000288067 3 6 -0.001356037 0.000068520 0.000288506 4 6 -0.004727860 0.000986512 0.001772322 5 1 -0.000060185 0.000037813 -0.000038135 6 1 -0.000060379 -0.000037661 -0.000038076 7 1 -0.000659011 0.000069303 0.000236036 8 1 -0.000314632 0.000148800 0.000122489 9 1 -0.000314943 -0.000147954 0.000122442 10 1 -0.000658982 -0.000067577 0.000235950 11 6 0.006176917 0.000009067 -0.002078322 12 1 0.000528656 -0.000003702 -0.000179532 13 1 0.000412690 -0.000002528 -0.000122599 14 6 0.006176907 -0.000025287 -0.002078553 15 1 0.000528629 0.000002339 -0.000179552 16 1 0.000412692 0.000001416 -0.000122635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176917 RMS 0.001731967 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 = 0.002508341 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 = 4.18017 # 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 -0.622315 -1.499827 0.617854 2 6 0 -1.262880 -0.732016 -0.269598 3 6 0 -1.260933 0.735215 -0.269540 4 6 0 -0.618384 1.501251 0.618014 5 1 0 -1.821436 -1.185193 -1.093665 6 1 0 -1.818235 1.189939 -1.093602 7 1 0 -0.603219 2.579654 0.565382 8 1 0 -0.072892 1.107545 1.465022 9 1 0 -0.075729 -1.107642 1.464862 10 1 0 -0.610015 -2.578263 0.565132 11 6 0 1.790109 -0.666518 -0.365107 12 1 0 2.151404 -1.264946 0.459389 13 1 0 1.433182 -1.259723 -1.196446 14 6 0 1.791811 0.662126 -0.365128 15 1 0 2.154641 1.259654 0.459346 16 1 0 1.436407 1.256216 -1.196488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 2.488115 1.467232 0.000000 4 C 3.001081 2.488114 1.336949 0.000000 5 H 2.113335 1.093818 2.163634 3.405019 0.000000 6 H 3.405019 2.163634 1.093818 2.113335 2.375134 7 H 4.079864 3.478434 2.128764 1.079793 4.290753 8 H 2.796060 2.794452 2.135129 1.081660 3.854987 9 H 1.081660 2.135129 2.794455 2.796060 3.098317 10 H 1.079793 2.128764 3.478435 4.079865 2.481893 11 C 2.735033 3.055185 3.358995 3.386235 3.720629 12 H 2.788153 3.531682 4.021943 3.917747 4.266356 13 H 2.752163 2.899357 3.478101 3.888980 3.257093 14 C 3.386488 3.359151 3.055115 2.734912 4.122973 15 H 3.918080 4.022134 3.531637 2.788049 4.919178 16 H 3.889209 3.478267 2.899365 2.752204 4.072418 6 7 8 9 10 6 H 0.000000 7 H 2.481894 0.000000 8 H 3.098317 1.804911 0.000000 9 H 3.854990 3.831901 2.215189 0.000000 10 H 4.290751 5.157921 3.831903 1.804910 0.000000 11 C 4.122777 4.139017 3.157126 2.650420 3.206354 12 H 4.918971 4.730765 3.404043 2.448641 3.059643 13 H 4.072239 4.689539 3.867250 3.063087 3.002725 14 C 3.720443 3.206077 2.650465 3.157317 4.139356 15 H 4.266176 3.059320 2.448760 3.404366 4.731186 16 H 3.256943 3.002623 3.063286 3.867449 4.689816 11 12 13 14 15 11 C 0.000000 12 H 1.080945 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126674 2.124431 0.000000 15 H 2.126675 2.524602 3.099905 1.080946 0.000000 16 H 2.124431 3.099904 2.515941 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234613 2.9701044 2.0224210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9560980959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770781151524E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.004029343 -0.000695863 0.001485114 2 6 -0.001328474 -0.000046840 0.000269981 3 6 -0.001328911 0.000050284 0.000270350 4 6 -0.004028751 0.000706469 0.001485691 5 1 -0.000057351 0.000027994 -0.000031360 6 1 -0.000057507 -0.000027847 -0.000031309 7 1 -0.000535059 0.000046545 0.000190279 8 1 -0.000291063 0.000109504 0.000116433 9 1 -0.000291284 -0.000108723 0.000116397 10 1 -0.000535000 -0.000045148 0.000190206 11 6 0.005399681 0.000002501 -0.001768138 12 1 0.000476981 -0.000002247 -0.000157907 13 1 0.000364785 -0.000001453 -0.000104745 14 6 0.005399578 -0.000016667 -0.001768301 15 1 0.000476947 0.000001019 -0.000157920 16 1 0.000364771 0.000000471 -0.000104772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399681 RMS 0.001498487 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 = 0.002463776 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44146 # 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 -0.636506 -1.502043 0.623145 2 6 0 -1.267936 -0.732125 -0.268668 3 6 0 -1.265990 0.735337 -0.268608 4 6 0 -0.632574 1.503505 0.623307 5 1 0 -1.824106 -1.184139 -1.095189 6 1 0 -1.820911 1.188893 -1.095124 7 1 0 -0.625000 2.582138 0.573173 8 1 0 -0.085325 1.111694 1.469881 9 1 0 -0.088170 -1.111758 1.469720 10 1 0 -0.631795 -2.580689 0.572921 11 6 0 1.809467 -0.666452 -0.371337 12 1 0 2.171665 -1.265008 0.452632 13 1 0 1.448491 -1.259873 -1.200734 14 6 0 1.811168 0.662009 -0.371359 15 1 0 2.174901 1.259664 0.452589 16 1 0 1.451716 1.256325 -1.200777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 2.489447 1.467463 0.000000 4 C 3.005550 2.489446 1.336716 0.000000 5 H 2.112848 1.093974 2.163127 3.405350 0.000000 6 H 3.405349 2.163128 1.093974 2.112849 2.373035 7 H 4.084503 3.479426 2.128412 1.079825 4.290237 8 H 2.802211 2.796568 2.134938 1.081520 3.856656 9 H 1.081520 2.134938 2.796570 2.802211 3.097979 10 H 1.079825 2.128411 3.479426 4.084504 2.480835 11 C 2.769475 3.079815 3.381420 3.414907 3.740964 12 H 2.823312 3.554588 4.042159 3.944306 4.285846 13 H 2.780719 2.919973 3.495445 3.910782 3.275174 14 C 3.415154 3.381573 3.079747 2.769360 4.140943 15 H 3.944632 4.042345 3.554543 2.823211 4.935569 16 H 3.911005 3.495607 2.919982 2.780763 4.086322 6 7 8 9 10 6 H 0.000000 7 H 2.480837 0.000000 8 H 3.097979 1.804866 0.000000 9 H 3.856658 3.838861 2.223454 0.000000 10 H 4.290235 5.162832 3.838862 1.804865 0.000000 11 C 4.140751 4.167981 3.184670 2.681196 3.242790 12 H 4.935367 4.757773 3.431838 2.482904 3.099174 13 H 4.086148 4.712448 3.887044 3.084573 3.036115 14 C 3.740781 3.242523 2.681244 3.184856 4.168312 15 H 4.285666 3.098859 2.483022 3.432155 4.758186 16 H 3.275026 3.036022 3.084773 3.887238 4.712717 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 2.126574 2.524674 3.099873 1.080917 0.000000 16 H 2.124389 3.099873 2.516201 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123550 2.9174949 1.9974437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6366761551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762914472684E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003410153 -0.000469506 0.001235855 2 6 -0.001287527 -0.000033327 0.000247538 3 6 -0.001287913 0.000036672 0.000247846 4 6 -0.003409942 0.000478476 0.001236312 5 1 -0.000055854 0.000019687 -0.000024706 6 1 -0.000055977 -0.000019544 -0.000024662 7 1 -0.000429342 0.000029539 0.000152964 8 1 -0.000264494 0.000075836 0.000107080 9 1 -0.000264636 -0.000075129 0.000107053 10 1 -0.000429265 -0.000028420 0.000152903 11 6 0.004700790 -0.000001724 -0.001493112 12 1 0.000427140 -0.000001205 -0.000138036 13 1 0.000319729 -0.000000621 -0.000087872 14 6 0.004700635 -0.000010601 -0.001493227 15 1 0.000427104 0.000000107 -0.000138045 16 1 0.000319705 -0.000000239 -0.000087891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700790 RMS 0.001291630 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 = 0.002400691 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 = 4.70275 # 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 -0.650436 -1.503731 0.628257 2 6 0 -1.273596 -0.732207 -0.267679 3 6 0 -1.271652 0.735435 -0.267618 4 6 0 -0.646504 1.505229 0.628420 5 1 0 -1.827163 -1.183312 -1.096607 6 1 0 -1.823974 1.188073 -1.096540 7 1 0 -0.645245 2.584016 0.580470 8 1 0 -0.098350 1.114934 1.474962 9 1 0 -0.101201 -1.114963 1.474799 10 1 0 -0.652038 -2.582513 0.580214 11 6 0 1.829039 -0.666401 -0.377435 12 1 0 2.192707 -1.265040 0.445801 13 1 0 1.464013 -1.260007 -1.204894 14 6 0 1.830739 0.661907 -0.377457 15 1 0 2.195940 1.259642 0.445757 16 1 0 1.467236 1.256418 -1.204938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 2.490455 1.467643 0.000000 4 C 3.008963 2.490454 1.336517 0.000000 5 H 2.112465 1.094099 2.162731 3.405573 0.000000 6 H 3.405573 2.162731 1.094099 2.112466 2.371387 7 H 4.088030 3.480161 2.128119 1.079852 4.289787 8 H 2.806977 2.798202 2.134770 1.081404 3.857939 9 H 1.081404 2.134770 2.798204 2.806977 3.097700 10 H 1.079852 2.128119 3.480161 4.088030 2.480003 11 C 2.803629 3.105272 3.404627 3.443259 3.761943 12 H 2.858973 3.578857 4.063576 3.971002 4.306397 13 H 2.809046 2.941334 3.513422 3.932157 3.293850 14 C 3.443499 3.404776 3.105206 2.803519 4.159598 15 H 3.971321 4.063758 3.578811 2.858875 4.953006 16 H 3.932374 3.513580 2.941343 2.809094 4.100864 6 7 8 9 10 6 H 0.000000 7 H 2.480004 0.000000 8 H 3.097700 1.804830 0.000000 9 H 3.857941 3.844249 2.229899 0.000000 10 H 4.289786 5.166533 3.844250 1.804829 0.000000 11 C 4.159409 4.195816 3.212375 2.712527 3.277853 12 H 4.952808 4.784071 3.460114 2.518606 3.137893 13 H 4.100695 4.734238 3.906783 3.106717 3.068111 14 C 3.761763 3.277595 2.712577 3.212556 4.196139 15 H 4.306217 3.137586 2.518724 3.460424 4.784476 16 H 3.293704 3.068025 3.106918 3.906972 4.734499 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.126476 2.524684 3.099838 1.080898 0.000000 16 H 2.124357 3.099838 2.516427 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030672 2.8653668 1.9727454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220728528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756152642010E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868296 -0.000293100 0.001020291 2 6 -0.001232809 -0.000023231 0.000223230 3 6 -0.001233147 0.000026437 0.000223481 4 6 -0.002868379 0.000300642 0.001020654 5 1 -0.000055536 0.000012986 -0.000018208 6 1 -0.000055631 -0.000012844 -0.000018171 7 1 -0.000341631 0.000017194 0.000122977 8 1 -0.000235928 0.000048559 0.000095290 9 1 -0.000236007 -0.000047929 0.000095268 10 1 -0.000341547 -0.000016304 0.000122928 11 6 0.004076474 -0.000004388 -0.001251447 12 1 0.000380147 -0.000000449 -0.000120160 13 1 0.000277959 0.000000052 -0.000072213 14 6 0.004076290 -0.000006297 -0.001251526 15 1 0.000380111 -0.000000528 -0.000120166 16 1 0.000277929 -0.000000800 -0.000072227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076474 RMS 0.001109709 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 = 0.002334856 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 = 4.96404 # 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 -0.664073 -1.504910 0.633164 2 6 0 -1.279872 -0.732269 -0.266638 3 6 0 -1.277930 0.735512 -0.266576 4 6 0 -0.660141 1.506444 0.633330 5 1 0 -1.830730 -1.182710 -1.097853 6 1 0 -1.827546 1.187481 -1.097784 7 1 0 -0.663994 2.585332 0.587325 8 1 0 -0.111771 1.117253 1.480120 9 1 0 -0.114625 -1.117246 1.479957 10 1 0 -0.670783 -2.583780 0.587066 11 6 0 1.848810 -0.666362 -0.383376 12 1 0 2.214508 -1.265050 0.438909 13 1 0 1.479659 -1.260128 -1.208864 14 6 0 1.850510 0.661816 -0.383400 15 1 0 2.217738 1.259595 0.438865 16 1 0 1.482881 1.256496 -1.208909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 2.491153 1.467783 0.000000 4 C 3.011356 2.491153 1.336349 0.000000 5 H 2.112184 1.094194 2.162450 3.405704 0.000000 6 H 3.405704 2.162450 1.094194 2.112185 2.370193 7 H 4.090499 3.480666 2.127885 1.079875 4.289433 8 H 2.810358 2.799350 2.134620 1.081311 3.858834 9 H 1.081311 2.134620 2.799351 2.810358 3.097484 10 H 1.079875 2.127885 3.480666 4.090499 2.479400 11 C 2.837446 3.131553 3.428615 3.471255 3.783664 12 H 2.895081 3.604489 4.086206 3.997823 4.328090 13 H 2.837001 2.963349 3.531966 3.953017 3.313155 14 C 3.471488 3.428760 3.131487 2.837341 4.179025 15 H 3.998134 4.086384 3.604443 2.894986 4.971565 16 H 3.953227 3.532119 2.963358 2.837052 4.116076 6 7 8 9 10 6 H 0.000000 7 H 2.479401 0.000000 8 H 3.097484 1.804797 0.000000 9 H 3.858835 3.848075 2.234501 0.000000 10 H 4.289432 5.169117 3.848076 1.804796 0.000000 11 C 4.178840 4.222554 3.240028 2.744155 3.311586 12 H 4.971371 4.809703 3.488705 2.555482 3.175831 13 H 4.115912 4.754903 3.926223 3.129204 3.098681 14 C 3.783486 3.311337 2.744207 3.240203 4.222868 15 H 4.327911 3.175532 2.555599 3.489006 4.810099 16 H 3.313011 3.098602 3.129406 3.926407 4.755157 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.126382 2.524648 3.099803 1.080887 0.000000 16 H 2.124333 3.099803 2.516626 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955523 2.8138213 1.9483331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126717279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750357387759E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399341 -0.000163198 0.000834644 2 6 -0.001165888 -0.000015676 0.000199491 3 6 -0.001166182 0.000018712 0.000199694 4 6 -0.002399628 0.000169508 0.000834934 5 1 -0.000056034 0.000007879 -0.000012052 6 1 -0.000056106 -0.000007735 -0.000012024 7 1 -0.000270583 0.000008577 0.000098917 8 1 -0.000206521 0.000027876 0.000082071 9 1 -0.000206551 -0.000027324 0.000082053 10 1 -0.000270496 -0.000007875 0.000098875 11 6 0.003522428 -0.000006068 -0.001041001 12 1 0.000336718 0.000000135 -0.000104428 13 1 0.000239647 0.000000638 -0.000057837 14 6 0.003522242 -0.000003166 -0.001041058 15 1 0.000336682 -0.000000999 -0.000104432 16 1 0.000239613 -0.000001284 -0.000057846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522428 RMS 0.000950746 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 = 0.002279747 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 = 5.22533 # 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 -0.677389 -1.505627 0.637837 2 6 0 -1.286764 -0.732314 -0.265542 3 6 0 -1.284823 0.735575 -0.265479 4 6 0 -0.673460 1.507196 0.638004 5 1 0 -1.834939 -1.182320 -1.098851 6 1 0 -1.831759 1.187101 -1.098779 7 1 0 -0.681353 2.586155 0.593773 8 1 0 -0.125363 1.118711 1.485203 9 1 0 -0.128219 -1.118667 1.485039 10 1 0 -0.688137 -2.584557 0.593511 11 6 0 1.868764 -0.666333 -0.389136 12 1 0 2.237071 -1.265044 0.431961 13 1 0 1.495323 -1.260235 -1.212576 14 6 0 1.870462 0.661735 -0.389159 15 1 0 2.240299 1.259532 0.431917 16 1 0 1.498543 1.256561 -1.212621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 2.491575 1.467890 0.000000 4 C 3.012826 2.491574 1.336206 0.000000 5 H 2.111998 1.094259 2.162280 3.405759 0.000000 6 H 3.405759 2.162280 1.094259 2.111998 2.369423 7 H 4.092021 3.480974 2.127707 1.079894 4.289188 8 H 2.812456 2.800045 2.134486 1.081239 3.859368 9 H 1.081239 2.134486 2.800046 2.812457 3.097326 10 H 1.079894 2.127706 3.480974 4.092022 2.479015 11 C 2.870886 3.158636 3.453368 3.498878 3.806225 12 H 2.931611 3.631491 4.110066 4.024794 4.351033 13 H 2.864424 2.985897 3.550981 3.973279 3.333114 14 C 3.499104 3.453509 3.158572 2.870785 4.199308 15 H 4.025098 4.110239 3.631443 2.931519 4.991337 16 H 3.973482 3.551128 2.985906 2.864477 4.131971 6 7 8 9 10 6 H 0.000000 7 H 2.479015 0.000000 8 H 3.097326 1.804762 0.000000 9 H 3.859369 3.850457 2.237379 0.000000 10 H 4.289187 5.170717 3.850457 1.804762 0.000000 11 C 4.199128 4.248280 3.267426 2.775802 3.344088 12 H 4.991148 4.834782 3.517485 2.593260 3.213107 13 H 4.131813 4.774467 3.945126 3.151675 3.127823 14 C 3.806049 3.343846 2.775857 3.267594 4.248586 15 H 4.350854 3.212815 2.593377 3.517779 4.835170 16 H 3.332971 3.127750 3.151877 3.945305 4.774712 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126292 2.124315 0.000000 15 H 2.126292 2.524578 3.099769 1.080882 0.000000 16 H 2.124314 3.099769 2.516799 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897043 2.7629664 1.9241987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086473199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745402639648E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-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 -0.001997516 -0.000074533 0.000675209 2 6 -0.001089514 -0.000010038 0.000178204 3 6 -0.001089763 0.000012877 0.000178362 4 6 -0.001997928 0.000079788 0.000675445 5 1 -0.000056899 0.000004250 -0.000006470 6 1 -0.000056951 -0.000004104 -0.000006449 7 1 -0.000214097 0.000002929 0.000079364 8 1 -0.000177431 0.000013421 0.000068440 9 1 -0.000177426 -0.000012948 0.000068424 10 1 -0.000214014 -0.000002373 0.000079331 11 6 0.003033821 -0.000007184 -0.000859309 12 1 0.000297285 0.000000648 -0.000090920 13 1 0.000204788 0.000001203 -0.000044677 14 6 0.003033640 -0.000000770 -0.000859350 15 1 0.000297251 -0.000001411 -0.000090923 16 1 0.000204755 -0.000001756 -0.000044683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033821 RMS 0.000812570 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 = 0.002247989 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 = 5.48663 # 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 -0.690366 -1.505959 0.642238 2 6 0 -1.294260 -0.732345 -0.264380 3 6 0 -1.292322 0.735626 -0.264315 4 6 0 -0.686440 1.507562 0.642407 5 1 0 -1.839919 -1.182108 -1.099522 6 1 0 -1.836743 1.186902 -1.099449 7 1 0 -0.697470 2.586573 0.599816 8 1 0 -0.138898 1.119433 1.490058 9 1 0 -0.141753 -1.119354 1.489892 10 1 0 -0.704248 -2.584933 0.599552 11 6 0 1.888880 -0.666312 -0.394687 12 1 0 2.260431 -1.265028 0.424946 13 1 0 1.510873 -1.260332 -1.215943 14 6 0 1.890577 0.661661 -0.394711 15 1 0 2.263657 1.259455 0.424901 16 1 0 1.514091 1.256615 -1.215989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 2.491765 1.467972 0.000000 4 C 3.013524 2.491765 1.336085 0.000000 5 H 2.111891 1.094301 2.162207 3.405754 0.000000 6 H 3.405754 2.162207 1.094300 2.111891 2.369012 7 H 4.092758 3.481122 2.127576 1.079907 4.289044 8 H 2.813468 2.800356 2.134366 1.081184 3.859597 9 H 1.081184 2.134366 2.800358 2.813468 3.097221 10 H 1.079907 2.127575 3.481122 4.092759 2.478815 11 C 2.903917 3.186491 3.478861 3.526126 3.829724 12 H 2.968580 3.659885 4.135185 4.051987 4.375358 13 H 2.891129 3.008823 3.570343 3.992854 3.353727 14 C 3.526345 3.478998 3.186427 2.903821 4.220527 15 H 4.052283 4.135354 3.659836 2.968490 5.012428 16 H 3.993051 3.570485 3.008831 2.891184 4.148533 6 7 8 9 10 6 H 0.000000 7 H 2.478815 0.000000 8 H 3.097221 1.804725 0.000000 9 H 3.859598 3.851616 2.238789 0.000000 10 H 4.289043 5.171511 3.851617 1.804724 0.000000 11 C 4.220351 4.273114 3.294395 2.807197 3.375490 12 H 5.012243 4.859485 3.546393 2.631695 3.249917 13 H 4.148380 4.792957 3.963265 3.173735 3.155528 14 C 3.829550 3.375257 2.807255 3.294557 4.273412 15 H 4.375178 3.249632 2.631812 3.546679 4.859865 16 H 3.353585 3.155462 3.173938 3.963438 4.793195 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 2.126208 2.124301 0.000000 15 H 2.126209 2.524486 3.099739 1.080884 0.000000 16 H 2.124301 3.099739 2.516949 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853621 2.7129077 1.9003189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099466736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741175362889E-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656038 -0.000020135 0.000538681 2 6 -0.001007113 -0.000005814 0.000160310 3 6 -0.001007323 0.000008440 0.000160433 4 6 -0.001656503 0.000024494 0.000538874 5 1 -0.000057714 0.000001886 -0.000001638 6 1 -0.000057750 -0.000001738 -0.000001622 7 1 -0.000169734 -0.000000391 0.000063147 8 1 -0.000149656 0.000004350 0.000055256 9 1 -0.000149631 -0.000003950 0.000055242 10 1 -0.000169657 0.000000832 0.000063121 11 6 0.002605410 -0.000008064 -0.000703652 12 1 0.000261998 0.000001187 -0.000079672 13 1 0.000173268 0.000001822 -0.000032560 14 6 0.002605243 0.000001231 -0.000703682 15 1 0.000261966 -0.000001858 -0.000079674 16 1 0.000173235 -0.000002291 -0.000032563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605410 RMS 0.000692966 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 = 0.002261600 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74792 # 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 -0.702986 -1.506002 0.646322 2 6 0 -1.302347 -0.732366 -0.263131 3 6 0 -1.300410 0.735668 -0.263066 4 6 0 -0.699064 1.507638 0.646492 5 1 0 -1.845796 -1.182033 -1.099794 6 1 0 -1.842623 1.186842 -1.099719 7 1 0 -0.712508 2.586690 0.605422 8 1 0 -0.152151 1.119598 1.494538 9 1 0 -0.155002 -1.119483 1.494371 10 1 0 -0.719280 -2.585011 0.605156 11 6 0 1.909143 -0.666298 -0.400002 12 1 0 2.284665 -1.265007 0.417834 13 1 0 1.526145 -1.260417 -1.218865 14 6 0 1.910838 0.661594 -0.400026 15 1 0 2.287887 1.259372 0.417789 16 1 0 1.529360 1.256659 -1.218911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 2.491784 1.468036 0.000000 4 C 3.013642 2.491783 1.335983 0.000000 5 H 2.111845 1.094323 2.162207 3.405707 0.000000 6 H 3.405707 2.162207 1.094322 2.111846 2.368878 7 H 4.092907 3.481153 2.127483 1.079917 4.288983 8 H 2.813657 2.800379 2.134262 1.081143 3.859598 9 H 1.081143 2.134262 2.800380 2.813657 3.097158 10 H 1.079917 2.127483 3.481154 4.092908 2.478757 11 C 2.936513 3.215084 3.505066 3.553011 3.854252 12 H 3.006051 3.689725 4.161620 4.079519 4.401225 13 H 2.916892 3.031936 3.589892 4.011638 3.374954 14 C 3.553223 3.505199 3.215021 2.936422 4.242751 15 H 4.079808 4.161784 3.689675 3.005963 5.034962 16 H 4.011828 3.590028 3.031942 2.916949 4.165704 6 7 8 9 10 6 H 0.000000 7 H 2.478758 0.000000 8 H 3.097158 1.804684 0.000000 9 H 3.859599 3.851852 2.239083 0.000000 10 H 4.288983 5.171705 3.851852 1.804684 0.000000 11 C 4.242579 4.297193 3.320789 2.838084 3.405937 12 H 5.034782 4.884036 3.575431 2.670596 3.286515 13 H 4.165558 4.810387 3.980416 3.194960 3.181751 14 C 3.854079 3.405711 2.838144 3.320944 4.297482 15 H 4.401045 3.286236 2.670713 3.575707 4.884407 16 H 3.374811 3.181690 3.195164 3.980582 4.810617 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.126131 2.524380 3.099713 1.080890 0.000000 16 H 2.124291 3.099713 2.517078 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823290 2.6637429 1.8766600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163495178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737575337857E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367592 0.000008109 0.000422289 2 6 -0.000922254 -0.000002646 0.000145794 3 6 -0.000922428 0.000005050 0.000145885 4 6 -0.001368060 -0.000004505 0.000422450 5 1 -0.000058180 0.000000517 0.000002359 6 1 -0.000058205 -0.000000368 0.000002369 7 1 -0.000135068 -0.000001971 0.000049463 8 1 -0.000123941 -0.000000515 0.000043116 9 1 -0.000123906 0.000000846 0.000043102 10 1 -0.000134998 0.000002322 0.000049441 11 6 0.002231678 -0.000008976 -0.000571179 12 1 0.000230793 0.000001864 -0.000070726 13 1 0.000144950 0.000002585 -0.000021217 14 6 0.002231531 0.000003121 -0.000571203 15 1 0.000230764 -0.000002455 -0.000070726 16 1 0.000144917 -0.000002979 -0.000021218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231678 RMS 0.000589801 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 = 0.002394021 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 = 6.00921 # 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 -0.715234 -1.505857 0.650040 2 6 0 -1.311009 -0.732379 -0.261772 3 6 0 -1.309074 0.735704 -0.261706 4 6 0 -0.711316 1.507526 0.650211 5 1 0 -1.852687 -1.182048 -1.099594 6 1 0 -1.849516 1.186874 -1.099519 7 1 0 -0.726623 2.586612 0.610529 8 1 0 -0.164908 1.119403 1.498507 9 1 0 -0.167755 -1.119253 1.498339 10 1 0 -0.733388 -2.584896 0.610260 11 6 0 1.929531 -0.666290 -0.405052 12 1 0 2.309894 -1.264984 0.410570 13 1 0 1.540930 -1.260491 -1.221212 14 6 0 1.931225 0.661533 -0.405076 15 1 0 2.313113 1.259283 0.410525 16 1 0 1.544142 1.256693 -1.221258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 2.491691 1.468084 0.000000 4 C 3.013386 2.491690 1.335896 0.000000 5 H 2.111841 1.094332 2.162254 3.405636 0.000000 6 H 3.405636 2.162254 1.094332 2.111841 2.368924 7 H 4.092676 3.481109 2.127418 1.079925 4.288979 8 H 2.813316 2.800219 2.134172 1.081114 3.859456 9 H 1.081114 2.134172 2.800220 2.813316 3.097127 10 H 1.079925 2.127418 3.481110 4.092676 2.478793 11 C 2.968648 3.244380 3.531954 3.579543 3.879893 12 H 3.044136 3.721109 4.189467 4.107547 4.428832 13 H 2.941439 3.054993 3.609427 4.029485 3.396701 14 C 3.579747 3.532083 3.244317 2.968562 4.266045 15 H 4.107828 4.189626 3.721057 3.044050 5.059095 16 H 4.029667 3.609558 3.054998 2.941497 4.183385 6 7 8 9 10 6 H 0.000000 7 H 2.478794 0.000000 8 H 3.097127 1.804642 0.000000 9 H 3.859457 3.851491 2.238658 0.000000 10 H 4.288979 5.171513 3.851491 1.804642 0.000000 11 C 4.265876 4.320640 3.346478 2.868219 3.435556 12 H 5.058919 4.908687 3.604657 2.709838 3.323192 13 H 4.183244 4.826725 3.996330 3.214888 3.206378 14 C 3.879721 3.435337 2.868283 3.346625 4.320922 15 H 4.428651 3.322920 2.709956 3.604925 4.909050 16 H 3.396559 3.206322 3.215093 3.996488 4.826946 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.126060 2.524269 3.099692 1.080901 0.000000 16 H 2.124284 3.099692 2.517186 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804051 2.6155607 1.8531879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276038174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514184316E-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=9.71D-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 -0.001124916 0.000018549 0.000323771 2 6 -0.000838178 -0.000000284 0.000133919 3 6 -0.000838320 0.000002468 0.000133983 4 6 -0.001125352 -0.000015580 0.000323908 5 1 -0.000058135 -0.000000149 0.000005542 6 1 -0.000058150 0.000000297 0.000005548 7 1 -0.000107925 -0.000002373 0.000037866 8 1 -0.000100748 -0.000002465 0.000032320 9 1 -0.000100708 0.000002735 0.000032307 10 1 -0.000107865 0.000002654 0.000037850 11 6 0.001907123 -0.000010195 -0.000459045 12 1 0.000203407 0.000002824 -0.000064180 13 1 0.000119711 0.000003624 -0.000010272 14 6 0.001906998 0.000005189 -0.000459065 15 1 0.000203379 -0.000003344 -0.000064180 16 1 0.000119679 -0.000003951 -0.000010272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907123 RMS 0.000501124 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828908 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 = 6.27050 # 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 -0.727086 -1.505620 0.653339 2 6 0 -1.320237 -0.732386 -0.260280 3 6 0 -1.318303 0.735734 -0.260214 4 6 0 -0.723173 1.507320 0.653512 5 1 0 -1.860705 -1.182108 -1.098857 6 1 0 -1.857535 1.186955 -1.098782 7 1 0 -0.739939 2.586435 0.615064 8 1 0 -0.176967 1.119030 1.501835 9 1 0 -0.179808 -1.118848 1.501664 10 1 0 -0.746697 -2.584684 0.614793 11 6 0 1.950023 -0.666287 -0.409801 12 1 0 2.336297 -1.264962 0.403071 13 1 0 1.554961 -1.260553 -1.222816 14 6 0 1.951715 0.661476 -0.409826 15 1 0 2.339513 1.259194 0.403026 16 1 0 1.558171 1.256717 -1.222863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.491542 1.468121 0.000000 4 C 3.012942 2.491542 1.335821 0.000000 5 H 2.111858 1.094334 2.162323 3.405554 0.000000 6 H 3.405554 2.162323 1.094334 2.111858 2.369065 7 H 4.092254 3.481027 2.127372 1.079931 4.289005 8 H 2.812714 2.799974 2.134099 1.081093 3.859250 9 H 1.081093 2.134099 2.799975 2.812714 3.097116 10 H 1.079931 2.127372 3.481027 4.092254 2.478877 11 C 3.000276 3.274343 3.559494 3.605715 3.906727 12 H 3.082996 3.754186 4.218866 4.136257 4.458416 13 H 2.964415 3.077694 3.628693 4.046186 3.418815 14 C 3.605911 3.559619 3.274281 3.000194 4.290468 15 H 4.136529 4.219020 3.754133 3.082913 5.085021 16 H 4.046361 3.628819 3.077697 2.964475 4.201423 6 7 8 9 10 6 H 0.000000 7 H 2.478878 0.000000 8 H 3.097116 1.804600 0.000000 9 H 3.859250 3.850835 2.237879 0.000000 10 H 4.289005 5.171124 3.850835 1.804600 0.000000 11 C 4.290303 4.343553 3.371320 2.897360 3.464439 12 H 5.084848 4.933703 3.634170 2.749371 3.360259 13 H 4.201287 4.841869 4.010700 3.233001 3.229204 14 C 3.906556 3.464228 2.897428 3.371459 4.343826 15 H 4.458234 3.359993 2.749490 3.634428 4.934058 16 H 3.418671 3.229154 3.233209 4.010851 4.842082 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803889 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.125998 2.524158 3.099679 1.080917 0.000000 16 H 2.124279 3.099679 2.517273 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794259 2.5684460 1.8298812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436093096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914030479E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921253 0.000018736 0.000241152 2 6 -0.000757502 0.000001415 0.000123701 3 6 -0.000757611 0.000000558 0.000123740 4 6 -0.000921641 -0.000016299 0.000241273 5 1 -0.000057527 -0.000000376 0.000008026 6 1 -0.000057533 0.000000523 0.000008026 7 1 -0.000086514 -0.000002107 0.000028145 8 1 -0.000080289 -0.000002700 0.000022922 9 1 -0.000080248 0.000002916 0.000022907 10 1 -0.000086465 0.000002333 0.000028131 11 6 0.001626460 -0.000012062 -0.000364535 12 1 0.000179411 0.000004278 -0.000060269 13 1 0.000097501 0.000005133 0.000000800 14 6 0.001626360 0.000007790 -0.000364552 15 1 0.000179382 -0.000004736 -0.000060268 16 1 0.000097469 -0.000005402 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626460 RMS 0.000425194 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 = 0.003978388 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 = 6.53178 # 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 -0.738507 -1.505360 0.656166 2 6 0 -1.330024 -0.732388 -0.258639 3 6 0 -1.328092 0.735761 -0.258572 4 6 0 -0.734599 1.507091 0.656341 5 1 0 -1.869959 -1.182180 -1.097522 6 1 0 -1.866790 1.187050 -1.097446 7 1 0 -0.752539 2.586231 0.618962 8 1 0 -0.188126 1.118619 1.504391 9 1 0 -0.190961 -1.118406 1.504218 10 1 0 -0.759290 -2.584447 0.618689 11 6 0 1.970585 -0.666288 -0.414211 12 1 0 2.364110 -1.264945 0.395217 13 1 0 1.567899 -1.260603 -1.223461 14 6 0 1.972276 0.661423 -0.414235 15 1 0 2.367323 1.259105 0.395171 16 1 0 1.571106 1.256732 -1.223508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 2.491382 1.468150 0.000000 4 C 3.012453 2.491381 1.335757 0.000000 5 H 2.111883 1.094334 2.162396 3.405474 0.000000 6 H 3.405474 2.162396 1.094334 2.111883 2.369232 7 H 4.091785 3.480934 2.127338 1.079937 4.289040 8 H 2.812058 2.799720 2.134043 1.081079 3.859040 9 H 1.081079 2.134043 2.799720 2.812058 3.097120 10 H 1.079937 2.127337 3.480934 4.091785 2.478975 11 C 3.031324 3.304935 3.587650 3.631484 3.934824 12 H 3.122839 3.789165 4.250014 4.165857 4.490263 13 H 2.985366 3.099654 3.647362 4.061438 3.441058 14 C 3.631673 3.587771 3.304873 3.031247 4.316077 15 H 4.166121 4.250163 3.789111 3.122759 5.112980 16 H 4.061605 3.647482 3.099654 2.985429 4.219608 6 7 8 9 10 6 H 0.000000 7 H 2.478975 0.000000 8 H 3.097120 1.804559 0.000000 9 H 3.859040 3.850116 2.237027 0.000000 10 H 4.289040 5.170683 3.850116 1.804559 0.000000 11 C 4.315915 4.365975 3.395138 2.925246 3.492626 12 H 5.112811 4.959347 3.664090 2.789220 3.398037 13 H 4.219476 4.855625 4.023121 3.248698 3.249906 14 C 3.934652 3.492421 2.925319 3.395269 4.366240 15 H 4.490079 3.397777 2.789342 3.664337 4.959694 16 H 3.440912 3.249860 3.248908 4.023263 4.855830 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 2.125944 2.124277 0.000000 15 H 2.125944 2.524052 3.099674 1.080937 0.000000 16 H 2.124277 3.099674 2.517337 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792942 2.5224878 1.8067431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646007901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706146486E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750674 0.000014543 0.000172512 2 6 -0.000682061 0.000002480 0.000114344 3 6 -0.000682140 -0.000000706 0.000114361 4 6 -0.000751011 -0.000012552 0.000172620 5 1 -0.000056375 -0.000000364 0.000009993 6 1 -0.000056373 0.000000506 0.000009989 7 1 -0.000069446 -0.000001584 0.000020167 8 1 -0.000062605 -0.000002143 0.000014786 9 1 -0.000062565 0.000002312 0.000014769 10 1 -0.000069406 0.000001766 0.000020157 11 6 0.001384792 -0.000015068 -0.000285137 12 1 0.000158196 0.000006553 -0.000059462 13 1 0.000078410 0.000007424 0.000012755 14 6 0.001384717 0.000011428 -0.000285153 15 1 0.000158164 -0.000006956 -0.000059460 16 1 0.000078375 -0.000007642 0.000012757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384792 RMS 0.000360481 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 = 0.006562461 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 = 6.79305 # 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 -0.749443 -1.505123 0.658464 2 6 0 -1.340369 -0.732385 -0.256841 3 6 0 -1.338437 0.735786 -0.256774 4 6 0 -0.745540 1.506882 0.658641 5 1 0 -1.880558 -1.182243 -1.095526 6 1 0 -1.877387 1.187140 -1.095452 7 1 0 -0.764459 2.586044 0.622170 8 1 0 -0.198183 1.118254 1.506039 9 1 0 -0.201010 -1.118014 1.505862 10 1 0 -0.771203 -2.584228 0.621895 11 6 0 1.991168 -0.666293 -0.418230 12 1 0 2.393634 -1.264934 0.386837 13 1 0 1.579312 -1.260639 -1.222864 14 6 0 1.992857 0.661373 -0.418254 15 1 0 2.396843 1.259019 0.386791 16 1 0 1.582516 1.256736 -1.222912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 2.491234 1.468172 0.000000 4 C 3.012008 2.491234 1.335702 0.000000 5 H 2.111908 1.094335 2.162460 3.405402 0.000000 6 H 3.405402 2.162460 1.094335 2.111908 2.369385 7 H 4.091356 3.480848 2.127310 1.079944 4.289073 8 H 2.811472 2.799500 2.134003 1.081071 3.858862 9 H 1.081071 2.134003 2.799500 2.811472 3.097132 10 H 1.079944 2.127310 3.480849 4.091356 2.479066 11 C 3.061675 3.336099 3.616374 3.656763 3.964240 12 H 3.163922 3.826318 4.283161 4.196577 4.524705 13 H 3.003710 3.120384 3.665011 4.074822 3.463100 14 C 3.656944 3.616492 3.336036 3.061602 4.342921 15 H 4.196833 4.283306 3.826261 3.163845 5.143266 16 H 4.074981 3.665126 3.120381 3.003774 4.237655 6 7 8 9 10 6 H 0.000000 7 H 2.479066 0.000000 8 H 3.097132 1.804522 0.000000 9 H 3.858862 3.849472 2.236270 0.000000 10 H 4.289073 5.170277 3.849472 1.804522 0.000000 11 C 4.342760 4.387893 3.417700 2.951580 3.520089 12 H 5.143099 4.985876 3.694551 2.829483 3.436856 13 H 4.237526 4.867688 4.033055 3.261263 3.268019 14 C 3.964066 3.519890 2.951660 3.417820 4.388151 15 H 4.524517 3.436601 2.829609 3.694786 4.986215 16 H 3.462949 3.267977 3.261477 4.033188 4.867885 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 2.125901 2.523955 3.099681 1.080964 0.000000 16 H 2.124276 3.099681 2.517377 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799973 2.4777931 1.7838091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912924709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829672472E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-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 -0.000608182 0.000009793 0.000115831 2 6 -0.000612950 0.000002863 0.000105507 3 6 -0.000612996 -0.000001272 0.000105501 4 6 -0.000608477 -0.000008173 0.000115933 5 1 -0.000054720 -0.000000223 0.000011684 6 1 -0.000054713 0.000000362 0.000011674 7 1 -0.000055700 -0.000001076 0.000013774 8 1 -0.000047630 -0.000001370 0.000007663 9 1 -0.000047591 0.000001500 0.000007643 10 1 -0.000055669 0.000001222 0.000013767 11 6 0.001177694 -0.000019972 -0.000218585 12 1 0.000138920 0.000010156 -0.000062600 13 1 0.000062762 0.000010991 0.000026702 14 6 0.001177647 0.000016875 -0.000218601 15 1 0.000138883 -0.000010509 -0.000062597 16 1 0.000062720 -0.000011168 0.000026704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177694 RMS 0.000305663 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 = 0.011453444 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 = 7.05431 # 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 -0.759822 -1.504925 0.660175 2 6 0 -1.351265 -0.732379 -0.254889 3 6 0 -1.349334 0.735808 -0.254822 4 6 0 -0.755924 1.506712 0.660354 5 1 0 -1.892599 -1.182288 -1.092813 6 1 0 -1.889426 1.187215 -1.092741 7 1 0 -0.775684 2.585892 0.624651 8 1 0 -0.206923 1.117968 1.506632 9 1 0 -0.209741 -1.117703 1.506451 10 1 0 -0.782423 -2.584046 0.624375 11 6 0 2.011696 -0.666300 -0.421797 12 1 0 2.425223 -1.264933 0.377701 13 1 0 1.588664 -1.260658 -1.220659 14 6 0 2.013383 0.661327 -0.421822 15 1 0 2.428430 1.258936 0.377654 16 1 0 1.591864 1.256728 -1.220707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 2.491111 1.468189 0.000000 4 C 3.011640 2.491110 1.335655 0.000000 5 H 2.111930 1.094338 2.162512 3.405340 0.000000 6 H 3.405341 2.162512 1.094338 2.111930 2.369505 7 H 4.091002 3.480777 2.127289 1.079951 4.289098 8 H 2.811005 2.799332 2.133980 1.081069 3.858729 9 H 1.081070 2.133980 2.799332 2.811005 3.097152 10 H 1.079951 2.127289 3.480777 4.091002 2.479144 11 C 3.091159 3.367749 3.645588 3.681406 3.995000 12 H 3.206540 3.865960 4.318603 4.228665 4.562108 13 H 3.018707 3.139263 3.681107 4.085785 3.484491 14 C 3.681580 3.645702 3.367685 3.091091 4.371023 15 H 4.228912 4.318743 3.865901 3.206466 5.176209 16 H 4.085936 3.681218 3.139258 3.018773 4.255190 6 7 8 9 10 6 H 0.000000 7 H 2.479144 0.000000 8 H 3.097152 1.804490 0.000000 9 H 3.858729 3.848959 2.235673 0.000000 10 H 4.289098 5.169943 3.848959 1.804490 0.000000 11 C 4.370862 4.409229 3.438709 2.976018 3.546734 12 H 5.176044 5.013546 3.725707 2.870330 3.477053 13 H 4.255062 4.877629 4.039816 3.269836 3.282919 14 C 3.994823 3.546541 2.976107 3.438817 4.409479 15 H 4.561917 3.476804 2.870461 3.725929 5.013877 16 H 3.484335 3.282881 3.270056 4.039938 4.877819 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 2.125870 2.124278 0.000000 15 H 2.125870 2.523871 3.099704 1.081000 0.000000 16 H 2.124277 3.099704 2.517388 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816043 2.4345037 1.7611518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249783860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230413092E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489699 0.000006452 0.000069001 2 6 -0.000550644 0.000002432 0.000097321 3 6 -0.000550659 -0.000001008 0.000097294 4 6 -0.000489961 -0.000005140 0.000069101 5 1 -0.000052598 0.000000013 0.000013372 6 1 -0.000052585 0.000000121 0.000013355 7 1 -0.000044550 -0.000000720 0.000008743 8 1 -0.000035255 -0.000000632 0.000001235 9 1 -0.000035217 0.000000729 0.000001210 10 1 -0.000044525 0.000000839 0.000008738 11 6 0.001001254 -0.000027931 -0.000162882 12 1 0.000120384 0.000015873 -0.000071052 13 1 0.000051266 0.000016600 0.000044253 14 6 0.001001242 0.000025297 -0.000162898 15 1 0.000120334 -0.000016178 -0.000071048 16 1 0.000051214 -0.000016746 0.000044258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001254 RMS 0.000259653 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 = 0.020482487 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 = 7.31554 # 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 -0.769546 -1.504768 0.661235 2 6 0 -1.362692 -0.732371 -0.252795 3 6 0 -1.360761 0.735829 -0.252729 4 6 0 -0.765654 1.506581 0.661416 5 1 0 -1.906159 -1.182314 -1.089325 6 1 0 -1.902981 1.187276 -1.089259 7 1 0 -0.786163 2.585777 0.626374 8 1 0 -0.214127 1.117757 1.506020 9 1 0 -0.216934 -1.117473 1.505832 10 1 0 -0.792896 -2.583903 0.626097 11 6 0 2.032056 -0.666311 -0.424839 12 1 0 2.459269 -1.264942 0.367498 13 1 0 1.595312 -1.260657 -1.216382 14 6 0 2.033741 0.661284 -0.424864 15 1 0 2.462472 1.258859 0.367451 16 1 0 1.598510 1.256707 -1.216430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 2.491012 1.468202 0.000000 4 C 3.011351 2.491012 1.335616 0.000000 5 H 2.111949 1.094344 2.162551 3.405291 0.000000 6 H 3.405291 2.162551 1.094344 2.111949 2.369593 7 H 4.090727 3.480722 2.127273 1.079960 4.289117 8 H 2.810656 2.799215 2.133972 1.081074 3.858642 9 H 1.081074 2.133971 2.799215 2.810656 3.097181 10 H 1.079960 2.127273 3.480723 4.090727 2.479210 11 C 3.119541 3.399746 3.675163 3.705211 4.027075 12 H 3.251006 3.908424 4.356649 4.262377 4.602839 13 H 3.029454 3.155531 3.694990 4.093640 3.504652 14 C 3.705376 3.675274 3.399681 3.119478 4.400361 15 H 4.262614 4.356786 3.908362 3.250935 5.212146 16 H 4.093783 3.695097 3.155521 3.029523 4.271731 6 7 8 9 10 6 H 0.000000 7 H 2.479210 0.000000 8 H 3.097181 1.804462 0.000000 9 H 3.858642 3.848575 2.235232 0.000000 10 H 4.289117 5.169684 3.848575 1.804462 0.000000 11 C 4.400199 4.429840 3.457810 2.998165 3.572391 12 H 5.211980 5.042607 3.757730 2.911978 3.518963 13 H 4.271603 4.884898 4.042573 3.273407 3.293819 14 C 4.026893 3.572203 2.998265 3.457905 4.430083 15 H 4.602641 3.518719 2.912118 3.757936 5.042929 16 H 3.504487 3.293784 3.273636 4.042682 4.885081 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.125855 2.523803 3.099751 1.081050 0.000000 16 H 2.124283 3.099751 2.517367 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842477 2.3928171 1.7388850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676042261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859655380E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391935 0.000005235 0.000029954 2 6 -0.000495210 0.000001043 0.000090220 3 6 -0.000495197 0.000000229 0.000090171 4 6 -0.000392173 -0.000004173 0.000030053 5 1 -0.000050024 0.000000365 0.000015348 6 1 -0.000050008 -0.000000237 0.000015323 7 1 -0.000035491 -0.000000555 0.000004818 8 1 -0.000025355 0.000000033 -0.000004836 9 1 -0.000025320 0.000000036 -0.000004869 10 1 -0.000035472 0.000000651 0.000004815 11 6 0.000852082 -0.000040637 -0.000116300 12 1 0.000100854 0.000024846 -0.000086824 13 1 0.000045211 0.000025372 0.000067629 14 6 0.000852115 0.000038394 -0.000116318 15 1 0.000100785 -0.000025099 -0.000086819 16 1 0.000045139 -0.000025502 0.000067634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852115 RMS 0.000221682 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 = 0.036658744 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 = 7.57674 # 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 -0.778500 -1.504645 0.661580 2 6 0 -1.374597 -0.732360 -0.250577 3 6 0 -1.372665 0.735850 -0.250513 4 6 0 -0.774614 1.506482 0.661763 5 1 0 -1.921263 -1.182325 -1.085021 6 1 0 -1.918077 1.187325 -1.084961 7 1 0 -0.795810 2.585692 0.627308 8 1 0 -0.219580 1.117607 1.504058 9 1 0 -0.222374 -1.117307 1.503863 10 1 0 -0.802538 -2.583793 0.627030 11 6 0 2.052086 -0.666323 -0.427277 12 1 0 2.496130 -1.264965 0.355841 13 1 0 1.598551 -1.260633 -1.209473 14 6 0 2.053770 0.661243 -0.427302 15 1 0 2.499331 1.258787 0.355793 16 1 0 1.601745 1.256672 -1.209521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 2.490935 1.468211 0.000000 4 C 3.011129 2.490935 1.335584 0.000000 5 H 2.111968 1.094353 2.162581 3.405251 0.000000 6 H 3.405251 2.162581 1.094353 2.111968 2.369652 7 H 4.090517 3.480682 2.127263 1.079969 4.289134 8 H 2.810403 2.799141 2.133978 1.081086 3.858593 9 H 1.081087 2.133978 2.799141 2.810403 3.097220 10 H 1.079969 2.127263 3.480683 4.090517 2.479270 11 C 3.146524 3.431871 3.704896 3.727911 4.060343 12 H 3.297594 3.953978 4.397556 4.297938 4.647179 13 H 3.034922 3.168306 3.705897 4.097604 3.522883 14 C 3.728068 3.705006 3.431804 3.146467 4.430827 15 H 4.298166 4.397689 3.953912 3.297527 5.251344 16 H 4.097738 3.706000 3.168291 3.034995 4.286699 6 7 8 9 10 6 H 0.000000 7 H 2.479270 0.000000 8 H 3.097220 1.804441 0.000000 9 H 3.858593 3.848296 2.234916 0.000000 10 H 4.289134 5.169489 3.848296 1.804441 0.000000 11 C 4.430661 4.449524 3.474612 3.017591 3.596823 12 H 5.251177 5.073276 3.790796 2.954661 3.562873 13 H 4.286569 4.888859 4.040405 3.270856 3.299807 14 C 4.060154 3.596640 3.017705 3.474690 4.449761 15 H 4.646974 3.562633 2.954813 3.790984 5.073591 16 H 3.522708 3.299774 3.271097 4.040500 4.889036 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125858 2.124294 0.000000 15 H 2.125858 2.523754 3.099829 1.081120 0.000000 16 H 2.124293 3.099828 2.517307 1.082002 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880949 2.3530021 1.7171670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217996255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673079841E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312243 0.000006225 -0.000003150 2 6 -0.000446483 -0.000001482 0.000084722 3 6 -0.000446439 0.000002616 0.000084649 4 6 -0.000312468 -0.000005364 -0.000003046 5 1 -0.000046996 0.000000877 0.000017869 6 1 -0.000046978 -0.000000754 0.000017831 7 1 -0.000028159 -0.000000573 0.000001752 8 1 -0.000017814 0.000000691 -0.000010859 9 1 -0.000017782 -0.000000643 -0.000010903 10 1 -0.000028145 0.000000650 0.000001753 11 6 0.000727270 -0.000060242 -0.000077399 12 1 0.000077943 0.000038533 -0.000112383 13 1 0.000046597 0.000038744 0.000099475 14 6 0.000727364 0.000058325 -0.000077417 15 1 0.000077841 -0.000038728 -0.000112376 16 1 0.000046493 -0.000038876 0.000099481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727364 RMS 0.000191499 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 = 0.064395471 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 = 7.83790 # 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 -0.786565 -1.504548 0.661157 2 6 0 -1.386880 -0.732348 -0.248264 3 6 0 -1.384946 0.735869 -0.248201 4 6 0 -0.782685 1.506407 0.661342 5 1 0 -1.937843 -1.182323 -1.079886 6 1 0 -1.934646 1.187365 -1.079835 7 1 0 -0.804527 2.585631 0.627429 8 1 0 -0.223112 1.117500 1.500641 9 1 0 -0.225889 -1.117188 1.500435 10 1 0 -0.811252 -2.583708 0.627153 11 6 0 2.071576 -0.666337 -0.429035 12 1 0 2.536025 -1.265002 0.342272 13 1 0 1.597718 -1.260581 -1.199317 14 6 0 2.073259 0.661206 -0.429061 15 1 0 2.539223 1.258721 0.342224 16 1 0 1.600909 1.256620 -1.199366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 2.490875 1.468218 0.000000 4 C 3.010957 2.490875 1.335559 0.000000 5 H 2.111990 1.094364 2.162604 3.405222 0.000000 6 H 3.405222 2.162604 1.094364 2.111989 2.369690 7 H 4.090358 3.480655 2.127260 1.079978 4.289150 8 H 2.810222 2.799100 2.133998 1.081107 3.858576 9 H 1.081107 2.133998 2.799100 2.810222 3.097270 10 H 1.079978 2.127260 3.480655 4.090358 2.479328 11 C 3.171764 3.463807 3.734492 3.749206 4.094544 12 H 3.346442 4.002704 4.441414 4.335475 4.695196 13 H 3.034087 3.176690 3.713047 4.096901 3.538443 14 C 3.749354 3.734601 3.463736 3.171712 4.462187 15 H 4.335693 4.441545 4.002634 3.346380 5.293885 16 H 4.097026 3.713149 3.176669 3.034164 4.299475 6 7 8 9 10 6 H 0.000000 7 H 2.479328 0.000000 8 H 3.097270 1.804425 0.000000 9 H 3.858575 3.848094 2.234690 0.000000 10 H 4.289150 5.169344 3.848094 1.804425 0.000000 11 C 4.462013 4.468040 3.488741 3.033887 3.619743 12 H 5.293712 5.105681 3.825045 2.998560 3.608934 13 H 4.299338 4.888878 4.032427 3.261099 3.299968 14 C 4.094344 3.619563 3.034019 3.488799 4.468272 15 H 4.694981 3.608697 2.998728 3.825211 5.105989 16 H 3.538253 3.299936 3.261356 4.032503 4.889050 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.125884 2.523725 3.099946 1.081216 0.000000 16 H 2.124311 3.099946 2.517203 1.082129 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933116 2.3153907 1.6961971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907601491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630010708E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248430 0.000009211 -0.000031702 2 6 -0.000404208 -0.000005164 0.000081168 3 6 -0.000404127 0.000006172 0.000081062 4 6 -0.000248653 -0.000008505 -0.000031587 5 1 -0.000043539 0.000001572 0.000021071 6 1 -0.000043523 -0.000001455 0.000021015 7 1 -0.000022280 -0.000000742 -0.000000659 8 1 -0.000012474 0.000001400 -0.000017000 9 1 -0.000012449 -0.000001370 -0.000017063 10 1 -0.000022268 0.000000806 -0.000000655 11 6 0.000624307 -0.000088817 -0.000045030 12 1 0.000048782 0.000058339 -0.000149781 13 1 0.000057950 0.000058105 0.000141986 14 6 0.000624481 0.000087172 -0.000045049 15 1 0.000048632 -0.000058460 -0.000149774 16 1 0.000057800 -0.000058265 0.000141996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624481 RMS 0.000169663 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 = 0.106071291 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 = 8.09902 # 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 -0.793640 -1.504472 0.659948 2 6 0 -1.399389 -0.732335 -0.245888 3 6 0 -1.397452 0.735888 -0.245828 4 6 0 -0.789768 1.506350 0.660137 5 1 0 -1.955709 -1.182312 -1.073953 6 1 0 -1.952495 1.187399 -1.073915 7 1 0 -0.812231 2.585588 0.626742 8 1 0 -0.224655 1.117423 1.495742 9 1 0 -0.227411 -1.117105 1.495522 10 1 0 -0.818953 -2.583644 0.626466 11 6 0 2.090287 -0.666351 -0.430065 12 1 0 2.578884 -1.265053 0.326324 13 1 0 1.592387 -1.260499 -1.185345 14 6 0 2.091969 0.661170 -0.430090 15 1 0 2.582080 1.258662 0.326276 16 1 0 1.595576 1.256548 -1.185394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.490829 1.468224 0.000000 4 C 3.010825 2.490829 1.335539 0.000000 5 H 2.112014 1.094378 2.162622 3.405201 0.000000 6 H 3.405201 2.162621 1.094378 2.112013 2.369713 7 H 4.090237 3.480639 2.127264 1.079988 4.289169 8 H 2.810094 2.799085 2.134031 1.081135 3.858582 9 H 1.081135 2.134031 2.799085 2.810094 3.097332 10 H 1.079988 2.127264 3.480639 4.090237 2.479389 11 C 3.194936 3.495157 3.763581 3.768805 4.129273 12 H 3.397433 4.054365 4.488026 4.374920 4.746594 13 H 3.026179 3.179979 3.715830 4.090956 3.550705 14 C 3.768943 3.763691 3.495082 3.194891 4.494072 15 H 4.375127 4.488155 4.054290 3.397377 5.339524 16 H 4.091073 3.715932 3.179951 3.026260 4.309534 6 7 8 9 10 6 H 0.000000 7 H 2.479389 0.000000 8 H 3.097332 1.804416 0.000000 9 H 3.858582 3.847951 2.234529 0.000000 10 H 4.289169 5.169236 3.847951 1.804416 0.000000 11 C 4.493887 4.485149 3.499934 3.046767 3.640873 12 H 5.339343 5.139781 3.860513 3.043716 3.657057 13 H 4.309386 4.884489 4.018007 3.243344 3.293621 14 C 4.129057 3.640694 3.046923 3.499967 4.485376 15 H 4.746365 3.656824 3.043905 3.860653 5.140083 16 H 3.550495 3.293587 3.243623 4.018062 4.884656 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805088 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.125932 2.523717 3.100107 1.081339 0.000000 16 H 2.124336 3.100106 2.517049 1.082296 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000162 2.2803213 1.6761900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777813376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693382507E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000198562 0.000013703 -0.000056448 2 6 -0.000368075 -0.000009786 0.000079520 3 6 -0.000367958 0.000010676 0.000079380 4 6 -0.000198789 -0.000013108 -0.000056318 5 1 -0.000039768 0.000002420 0.000024840 6 1 -0.000039758 -0.000002305 0.000024757 7 1 -0.000017639 -0.000001018 -0.000002560 8 1 -0.000009076 0.000002168 -0.000023163 9 1 -0.000009059 -0.000002152 -0.000023251 10 1 -0.000017629 0.000001072 -0.000002552 11 6 0.000540897 -0.000127040 -0.000018349 12 1 0.000010922 0.000084715 -0.000198826 13 1 0.000081414 0.000083903 0.000195069 14 6 0.000541174 0.000125614 -0.000018366 15 1 0.000010706 -0.000084741 -0.000198816 16 1 0.000081200 -0.000084120 0.000195081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541174 RMS 0.000157506 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 = 0.169536370 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 = 8.36012 # 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 -0.799695 -1.504413 0.657991 2 6 0 -1.411939 -0.732321 -0.243485 3 6 0 -1.409997 0.735906 -0.243430 4 6 0 -0.795830 1.506308 0.658184 5 1 0 -1.974539 -1.182294 -1.067318 6 1 0 -1.971303 1.187428 -1.067298 7 1 0 -0.818897 2.585559 0.625293 8 1 0 -0.224303 1.117368 1.489455 9 1 0 -0.227034 -1.117049 1.489217 10 1 0 -0.825619 -2.583597 0.625020 11 6 0 2.108017 -0.666365 -0.430370 12 1 0 2.624250 -1.265117 0.307603 13 1 0 1.582596 -1.260384 -1.167171 14 6 0 2.109697 0.661138 -0.430396 15 1 0 2.627443 1.258610 0.307555 16 1 0 1.585781 1.256457 -1.167221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 2.490795 1.468229 0.000000 4 C 3.010724 2.490795 1.335525 0.000000 5 H 2.112040 1.094393 2.162636 3.405186 0.000000 6 H 3.405187 2.162636 1.094393 2.112039 2.369724 7 H 4.090148 3.480633 2.127274 1.079999 4.289191 8 H 2.810008 2.799091 2.134074 1.081170 3.858609 9 H 1.081170 2.134074 2.799091 2.810008 3.097403 10 H 1.079999 2.127274 3.480633 4.090148 2.479451 11 C 3.215842 3.525530 3.791798 3.786527 4.164030 12 H 3.450136 4.108332 4.536837 4.415955 4.800639 13 H 3.010993 3.177937 3.714039 4.079635 3.559393 14 C 3.786655 3.791910 3.525449 3.215805 4.526024 15 H 4.416150 4.536966 4.108252 3.450087 5.387628 16 H 4.079742 3.714142 3.177901 3.011080 4.316638 6 7 8 9 10 6 H 0.000000 7 H 2.479451 0.000000 8 H 3.097403 1.804412 0.000000 9 H 3.858608 3.847853 2.234419 0.000000 10 H 4.289191 5.169161 3.847853 1.804413 0.000000 11 C 4.525823 4.500696 3.508155 3.056206 3.660033 12 H 5.387434 5.175317 3.897085 3.089977 3.706850 13 H 4.316475 4.875590 3.997031 3.217407 3.280600 14 C 4.163795 3.659855 3.056392 3.508158 4.500920 15 H 4.800391 3.706618 3.090194 3.897195 5.175614 16 H 3.559157 3.280563 3.217713 3.997060 4.875755 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.125998 2.523729 3.100300 1.081483 0.000000 16 H 2.124364 3.100299 2.516843 1.082498 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082318 2.2480233 1.6573182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853463634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830713586E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160774 0.000018857 -0.000077380 2 6 -0.000337735 -0.000014750 0.000079269 3 6 -0.000337569 0.000015533 0.000079076 4 6 -0.000161018 -0.000018339 -0.000077225 5 1 -0.000035930 0.000003316 0.000028743 6 1 -0.000035921 -0.000003202 0.000028623 7 1 -0.000014057 -0.000001332 -0.000004051 8 1 -0.000007214 0.000002925 -0.000028899 9 1 -0.000007202 -0.000002922 -0.000029025 10 1 -0.000014055 0.000001379 -0.000004035 11 6 0.000474814 -0.000172589 0.000003195 12 1 -0.000036095 0.000116086 -0.000255128 13 1 0.000117114 0.000114577 0.000254377 14 6 0.000475205 0.000171338 0.000003181 15 1 -0.000036387 -0.000115993 -0.000255115 16 1 0.000116824 -0.000114883 0.000254395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475205 RMS 0.000155803 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 = 0.248248959 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62124 # 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 -0.804798 -1.504369 0.655386 2 6 0 -1.424358 -0.732308 -0.241087 3 6 0 -1.422408 0.735925 -0.241038 4 6 0 -0.800941 1.506278 0.655584 5 1 0 -1.993948 -1.182271 -1.060129 6 1 0 -1.990678 1.187453 -1.060136 7 1 0 -0.824594 2.585543 0.623185 8 1 0 -0.222345 1.117334 1.482000 9 1 0 -0.225040 -1.117017 1.481737 10 1 0 -0.831318 -2.583565 0.622917 11 6 0 2.124672 -0.666379 -0.430023 12 1 0 2.671315 -1.265193 0.285889 13 1 0 1.568962 -1.260239 -1.144722 14 6 0 2.126351 0.661108 -0.430049 15 1 0 2.674505 1.258566 0.285841 16 1 0 1.572145 1.256344 -1.144771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 2.490770 1.468234 0.000000 4 C 3.010649 2.490770 1.335514 0.000000 5 H 2.112065 1.094408 2.162647 3.405177 0.000000 6 H 3.405178 2.162647 1.094408 2.112065 2.369727 7 H 4.090086 3.480635 2.127287 1.080010 4.289214 8 H 2.809959 2.799114 2.134124 1.081210 3.858650 9 H 1.081210 2.134124 2.799114 2.809959 3.097479 10 H 1.080010 2.127287 3.480635 4.090086 2.479511 11 C 3.234522 3.554667 3.818894 3.802394 4.198358 12 H 3.503868 4.163677 4.587014 4.458059 4.856265 13 H 2.989101 3.170998 3.708047 4.063393 3.564766 14 C 3.802511 3.819011 3.554577 3.234494 4.557621 15 H 4.458241 4.587146 4.163587 3.503826 5.437258 16 H 4.063490 3.708154 3.170949 2.989194 4.320997 6 7 8 9 10 6 H 0.000000 7 H 2.479511 0.000000 8 H 3.097478 1.804412 0.000000 9 H 3.858650 3.847795 2.234353 0.000000 10 H 4.289214 5.169112 3.847795 1.804413 0.000000 11 C 4.557395 4.514689 3.513682 3.062524 3.677250 12 H 5.437043 5.211844 3.934512 3.137018 3.757676 13 H 4.320809 4.862576 3.970051 3.183905 3.261455 14 C 4.198092 3.677068 3.062752 3.513645 4.514914 15 H 4.855991 3.757441 3.137274 3.934581 5.212138 16 H 3.564494 3.261410 3.184249 3.970046 4.862741 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806061 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.126074 2.523761 3.100502 1.081631 0.000000 16 H 2.124386 3.100502 2.516585 1.082718 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178570 2.2184883 1.6396423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140580973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015939407E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133278 0.000023639 -0.000093888 2 6 -0.000312671 -0.000019261 0.000079577 3 6 -0.000312451 0.000019930 0.000079313 4 6 -0.000133536 -0.000023153 -0.000093698 5 1 -0.000032317 0.000004115 0.000032140 6 1 -0.000032327 -0.000003992 0.000031964 7 1 -0.000011389 -0.000001611 -0.000005185 8 1 -0.000006391 0.000003559 -0.000033543 9 1 -0.000006403 -0.000003572 -0.000033724 10 1 -0.000011386 0.000001654 -0.000005162 11 6 0.000423801 -0.000219833 0.000019864 12 1 -0.000089539 0.000148642 -0.000310170 13 1 0.000161929 0.000146317 0.000311393 14 6 0.000424307 0.000218716 0.000019851 15 1 -0.000089911 -0.000148410 -0.000310149 16 1 0.000161562 -0.000146740 0.000311419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424307 RMS 0.000162555 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 = 0.333064476 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88239 # 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 -0.809124 -1.504337 0.652285 2 6 0 -1.436536 -0.732295 -0.238712 3 6 0 -1.434577 0.735943 -0.238672 4 6 0 -0.805277 1.506259 0.652489 5 1 0 -2.013563 -1.182245 -1.052560 6 1 0 -2.010252 1.187476 -1.052600 7 1 0 -0.829492 2.585538 0.620565 8 1 0 -0.219217 1.117320 1.473686 9 1 0 -0.221869 -1.117009 1.473392 10 1 0 -0.836221 -2.583546 0.620304 11 6 0 2.140331 -0.666392 -0.429157 12 1 0 2.719098 -1.265278 0.261188 13 1 0 1.552619 -1.260067 -1.118282 14 6 0 2.142008 0.661080 -0.429182 15 1 0 2.722285 1.258527 0.261141 16 1 0 1.555797 1.256212 -1.118329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 2.490753 1.468240 0.000000 4 C 3.010598 2.490753 1.335504 0.000000 5 H 2.112087 1.094424 2.162657 3.405172 0.000000 6 H 3.405172 2.162657 1.094423 2.112087 2.369723 7 H 4.090049 3.480643 2.127303 1.080023 4.289238 8 H 2.809943 2.799152 2.134178 1.081252 3.858704 9 H 1.081252 2.134179 2.799152 2.809943 3.097556 10 H 1.080023 2.127303 3.480643 4.090049 2.479567 11 C 3.251300 3.582539 3.844840 3.816671 4.231970 12 H 3.557872 4.219391 4.637645 4.500639 4.912321 13 H 2.961825 3.160258 3.698798 4.043249 3.567636 14 C 3.816776 3.844964 3.582437 3.251281 4.588596 15 H 4.500807 4.637782 4.219290 3.557839 5.487389 16 H 4.043335 3.698911 3.160192 2.961924 4.323278 6 7 8 9 10 6 H 0.000000 7 H 2.479567 0.000000 8 H 3.097555 1.804415 0.000000 9 H 3.858704 3.847775 2.234331 0.000000 10 H 4.289238 5.169089 3.847775 1.804416 0.000000 11 C 4.588338 4.527341 3.517087 3.066388 3.692791 12 H 5.487147 5.248850 3.972482 3.184448 3.808817 13 H 4.323057 4.846309 3.938231 3.144208 3.237412 14 C 4.231666 3.692603 3.066666 3.517002 4.527567 15 H 4.912012 3.808577 3.184750 3.972501 5.249142 16 H 3.567317 3.237355 3.144599 3.938184 4.846477 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 2.126146 2.124392 0.000000 15 H 2.126146 2.523807 3.100684 1.081763 0.000000 16 H 2.124392 3.100684 2.516280 1.082935 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286731 2.1914030 1.6230672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620003301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231392362E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114515 0.000027169 -0.000105144 2 6 -0.000292043 -0.000022616 0.000079602 3 6 -0.000291771 0.000023192 0.000079265 4 6 -0.000114793 -0.000026702 -0.000104917 5 1 -0.000029171 0.000004682 0.000034452 6 1 -0.000029191 -0.000004553 0.000034224 7 1 -0.000009523 -0.000001795 -0.000005969 8 1 -0.000006194 0.000003975 -0.000036527 9 1 -0.000006221 -0.000004000 -0.000036757 10 1 -0.000009522 0.000001837 -0.000005939 11 6 0.000385631 -0.000261745 0.000031697 12 1 -0.000144060 0.000177626 -0.000354359 13 1 0.000210038 0.000174369 0.000356484 14 6 0.000386230 0.000260731 0.000031694 15 1 -0.000144500 -0.000177251 -0.000354329 16 1 0.000209605 -0.000174921 0.000356521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386230 RMS 0.000172988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420094364 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 -0.809074 -1.504335 0.652338 2 6 0 -1.436170 -0.732296 -0.238837 3 6 0 -1.434211 0.735943 -0.238796 4 6 0 -0.805227 1.506257 0.652541 5 1 0 -2.012889 -1.182248 -1.052852 6 1 0 -2.009580 1.187478 -1.052891 7 1 0 -0.829414 2.585537 0.620606 8 1 0 -0.219499 1.117319 1.473926 9 1 0 -0.222153 -1.117006 1.473633 10 1 0 -0.836143 -2.583545 0.620344 11 6 0 2.139941 -0.666392 -0.429093 12 1 0 2.719670 -1.265270 0.259240 13 1 0 1.551268 -1.260044 -1.116220 14 6 0 2.141617 0.661081 -0.429118 15 1 0 2.722857 1.258518 0.259194 16 1 0 1.554447 1.256192 -1.116267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 2.490735 1.468241 0.000000 4 C 3.010594 2.490735 1.335472 0.000000 5 H 2.112009 1.094387 2.162641 3.405124 0.000000 6 H 3.405125 2.162641 1.094387 2.112009 2.369728 7 H 4.090046 3.480634 2.127286 1.080024 4.289205 8 H 2.809924 2.799093 2.134102 1.081215 3.858609 9 H 1.081215 2.134102 2.799093 2.809924 3.097437 10 H 1.080024 2.127286 3.480634 4.090045 2.479506 11 C 3.250896 3.581774 3.844128 3.816327 4.230978 12 H 3.558611 4.219378 4.637631 4.501216 4.911781 13 H 2.959509 3.158023 3.696880 4.041535 3.565570 14 C 3.816432 3.844252 3.581672 3.250877 4.587683 15 H 4.501384 4.637767 4.219276 3.558578 5.486902 16 H 4.041621 3.696993 3.157957 2.959607 4.321562 6 7 8 9 10 6 H 0.000000 7 H 2.479506 0.000000 8 H 3.097437 1.804389 0.000000 9 H 3.858609 3.847759 2.234326 0.000000 10 H 4.289205 5.169086 3.847758 1.804389 0.000000 11 C 4.587426 4.527028 3.517110 3.066416 3.692407 12 H 5.486662 5.249314 3.973777 3.186072 3.809469 13 H 4.321344 4.844864 3.936537 3.142105 3.235281 14 C 4.230676 3.692218 3.066692 3.517025 4.527254 15 H 4.911473 3.809230 3.186373 3.973797 5.249606 16 H 3.565252 3.235224 3.142494 3.936491 4.845031 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 2.125749 2.523789 3.099602 1.080992 0.000000 16 H 2.123992 3.099602 2.516238 1.082174 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288792 2.1921796 1.6234625 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733049707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216548921E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103804 0.000000684 -0.000083798 2 6 -0.000306654 0.000000263 0.000059660 3 6 -0.000306372 0.000000517 0.000059419 4 6 -0.000104063 -0.000000385 -0.000083643 5 1 -0.000041794 0.000000072 0.000016415 6 1 -0.000041695 0.000000032 0.000016334 7 1 -0.000009893 0.000000001 -0.000006043 8 1 0.000007277 0.000000014 -0.000018422 9 1 0.000007377 -0.000000027 -0.000018498 10 1 -0.000009908 0.000000027 -0.000006025 11 6 0.000389140 -0.000000831 0.000027699 12 1 0.000103255 0.000000226 -0.000059047 13 1 -0.000037597 0.000000816 0.000063627 14 6 0.000389091 -0.000000193 0.000027730 15 1 0.000103247 -0.000000492 -0.000059042 16 1 -0.000037607 -0.000000723 0.000063633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389140 RMS 0.000109855 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 = 0.0007625961 Magnitude of analytic gradient = 0.0007610995 Magnitude of difference = 0.0000048443 Angle between gradients (degrees)= 0.3465 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692910054 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 = 9.14359 # 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 -0.812949 -1.504317 0.648860 2 6 0 -1.448459 -0.732283 -0.236373 3 6 0 -1.446487 0.735962 -0.236343 4 6 0 -0.809113 1.506250 0.649070 5 1 0 -2.033104 -1.182217 -1.044795 6 1 0 -2.029740 1.187497 -1.044877 7 1 0 -0.833857 2.585545 0.617593 8 1 0 -0.215463 1.117329 1.464862 9 1 0 -0.218064 -1.117024 1.464529 10 1 0 -0.840594 -2.583540 0.617342 11 6 0 2.155247 -0.666405 -0.427931 12 1 0 2.766615 -1.265369 0.233770 13 1 0 1.535070 -1.259877 -1.088454 14 6 0 2.156922 0.661053 -0.427954 15 1 0 2.769799 1.258496 0.233727 16 1 0 1.538244 1.256066 -1.088497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 2.490743 1.468246 0.000000 4 C 3.010569 2.490743 1.335495 0.000000 5 H 2.112107 1.094439 2.162666 3.405170 0.000000 6 H 3.405171 2.162666 1.094438 2.112106 2.369716 7 H 4.090034 3.480657 2.127318 1.080037 4.289261 8 H 2.809960 2.799204 2.134235 1.081294 3.858770 9 H 1.081295 2.134236 2.799204 2.809960 3.097632 10 H 1.080037 2.127318 3.480657 4.090034 2.479614 11 C 3.266767 3.609395 3.869861 3.829855 4.264841 12 H 3.611464 4.274584 4.687917 4.543146 4.967791 13 H 2.931076 3.147355 3.687702 4.020652 3.569286 14 C 3.829946 3.869995 3.609277 3.266757 4.618924 15 H 4.543297 4.688059 4.274467 3.611440 5.537109 16 H 4.020725 3.687823 3.147267 2.931180 4.324542 6 7 8 9 10 6 H 0.000000 7 H 2.479613 0.000000 8 H 3.097631 1.804421 0.000000 9 H 3.858770 3.847794 2.234354 0.000000 10 H 4.289261 5.169089 3.847793 1.804422 0.000000 11 C 4.618625 4.539057 3.519182 3.068724 3.707165 12 H 5.536833 5.285854 4.010689 3.231885 3.859619 13 H 4.324281 4.828010 3.903191 3.100259 3.210234 14 C 4.264490 3.706966 3.069064 3.519035 4.539288 15 H 4.967438 3.859371 3.232245 4.010647 5.286146 16 H 3.568909 3.210159 3.100707 3.903090 4.828181 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.126195 2.523867 3.100794 1.081840 0.000000 16 H 2.124367 3.100794 2.515945 1.083107 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403710 2.1661632 1.6073400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247984695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468199012E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103390 0.000029411 -0.000110762 2 6 -0.000274448 -0.000024826 0.000079065 3 6 -0.000274119 0.000025303 0.000078640 4 6 -0.000103682 -0.000028930 -0.000110493 5 1 -0.000026353 0.000005020 0.000035595 6 1 -0.000026389 -0.000004879 0.000035301 7 1 -0.000008354 -0.000001895 -0.000006397 8 1 -0.000006539 0.000004178 -0.000037784 9 1 -0.000006587 -0.000004218 -0.000038076 10 1 -0.000008356 0.000001938 -0.000006356 11 6 0.000358084 -0.000285805 0.000038526 12 1 -0.000186199 0.000194401 -0.000372708 13 1 0.000247374 0.000190170 0.000374759 14 6 0.000358718 0.000284865 0.000038537 15 1 -0.000186673 -0.000193904 -0.000372664 16 1 0.000246911 -0.000190831 0.000374816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374816 RMS 0.000179120 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 = 0.462159436 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 -0.812905 -1.504314 0.648936 2 6 0 -1.448018 -0.732285 -0.236532 3 6 0 -1.446047 0.735962 -0.236502 4 6 0 -0.809069 1.506247 0.649146 5 1 0 -2.032282 -1.182221 -1.045174 6 1 0 -2.028920 1.187498 -1.045255 7 1 0 -0.833782 2.585543 0.617654 8 1 0 -0.215826 1.117327 1.465183 9 1 0 -0.218429 -1.117022 1.464850 10 1 0 -0.840519 -2.583539 0.617403 11 6 0 2.154793 -0.666405 -0.427859 12 1 0 2.767108 -1.265358 0.231596 13 1 0 1.533678 -1.259852 -1.086158 14 6 0 2.156468 0.661055 -0.427882 15 1 0 2.770291 1.258484 0.231553 16 1 0 1.536851 1.256044 -1.086201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 2.490724 1.468248 0.000000 4 C 3.010564 2.490724 1.335460 0.000000 5 H 2.112021 1.094399 2.162648 3.405118 0.000000 6 H 3.405119 2.162648 1.094399 2.112021 2.369722 7 H 4.090031 3.480647 2.127299 1.080038 4.289224 8 H 2.809940 2.799141 2.134154 1.081255 3.858668 9 H 1.081255 2.134154 2.799141 2.809941 3.097504 10 H 1.080038 2.127299 3.480647 4.090030 2.479547 11 C 3.266315 3.608490 3.869018 3.829469 4.263654 12 H 3.612169 4.274412 4.687757 4.543697 4.967011 13 H 2.928611 3.144949 3.685641 4.018837 3.567040 14 C 3.829561 3.869151 3.608372 3.266305 4.617829 15 H 4.543848 4.687899 4.274296 3.612145 5.536405 16 H 4.018910 3.685761 3.144861 2.928715 4.322677 6 7 8 9 10 6 H 0.000000 7 H 2.479547 0.000000 8 H 3.097504 1.804393 0.000000 9 H 3.858668 3.847777 2.234350 0.000000 10 H 4.289225 5.169086 3.847776 1.804393 0.000000 11 C 4.617532 4.538705 3.519253 3.068809 3.706733 12 H 5.536131 5.286293 4.012084 3.233629 3.860236 13 H 4.322419 4.826480 3.901421 3.098052 3.207971 14 C 4.263305 3.706535 3.069146 3.519109 4.538936 15 H 4.966660 3.859988 3.233986 4.012044 5.286584 16 H 3.566665 3.207895 3.098496 3.901322 4.826651 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.125760 2.523844 3.099612 1.080997 0.000000 16 H 2.123930 3.099611 2.515899 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405530 2.1670443 1.6077994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373865899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450707991E-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 -0.000091261 0.000000429 -0.000086979 2 6 -0.000290923 0.000000198 0.000057237 3 6 -0.000290572 0.000000539 0.000056933 4 6 -0.000091545 -0.000000163 -0.000086803 5 1 -0.000040105 0.000000079 0.000016205 6 1 -0.000039984 0.000000021 0.000016104 7 1 -0.000008723 0.000000021 -0.000006410 8 1 0.000007833 0.000000066 -0.000018576 9 1 0.000007951 -0.000000081 -0.000018669 10 1 -0.000008744 0.000000004 -0.000006385 11 6 0.000361952 -0.000000992 0.000033258 12 1 0.000098785 0.000000373 -0.000063319 13 1 -0.000037656 0.000000973 0.000068692 14 6 0.000361888 0.000000040 0.000033319 15 1 0.000098774 -0.000000628 -0.000063310 16 1 -0.000037669 -0.000000879 0.000068702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361952 RMS 0.000103700 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 = 0.0007206624 Magnitude of analytic gradient = 0.0007184539 Magnitude of difference = 0.0000063858 Angle between gradients (degrees)= 0.4771 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 = 0.765699121 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 = 9.40482 # 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 -0.816548 -1.504306 0.645287 2 6 0 -1.460164 -0.732272 -0.234056 3 6 0 -1.458175 0.735981 -0.234040 4 6 0 -0.812725 1.506250 0.645505 5 1 0 -2.052389 -1.182189 -1.036970 6 1 0 -2.048959 1.187516 -1.037107 7 1 0 -0.837955 2.585561 0.614435 8 1 0 -0.211584 1.117359 1.455861 9 1 0 -0.214121 -1.117062 1.455478 10 1 0 -0.844704 -2.583544 0.614197 11 6 0 2.169735 -0.666417 -0.426531 12 1 0 2.813243 -1.265460 0.203983 13 1 0 1.517576 -1.259678 -1.055974 14 6 0 2.171406 0.661027 -0.426551 15 1 0 2.816420 1.258467 0.203947 16 1 0 1.520742 1.255911 -1.056010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 2.490740 1.468254 0.000000 4 C 3.010558 2.490740 1.335485 0.000000 5 H 2.112120 1.094453 2.162674 3.405171 0.000000 6 H 3.405171 2.162674 1.094452 2.112119 2.369708 7 H 4.090039 3.480675 2.127330 1.080053 4.289281 8 H 2.810007 2.799269 2.134293 1.081334 3.858846 9 H 1.081335 2.134294 2.799269 2.810008 3.097704 10 H 1.080053 2.127330 3.480675 4.090039 2.479648 11 C 3.281576 3.635594 3.894291 3.842500 4.297090 12 H 3.664312 4.328761 4.737367 4.585298 5.022079 13 H 2.898666 3.133790 3.676047 3.996960 3.570856 14 C 3.842574 3.894437 3.635456 3.281577 4.648710 15 H 4.585429 4.737516 4.328625 3.664296 5.585873 16 H 3.997016 3.676178 3.133674 2.898774 4.325733 6 7 8 9 10 6 H 0.000000 7 H 2.479647 0.000000 8 H 3.097702 1.804426 0.000000 9 H 3.858846 3.847848 2.234422 0.000000 10 H 4.289281 5.169109 3.847847 1.804428 0.000000 11 C 4.648359 4.550293 3.520786 3.070474 3.720932 12 H 5.585553 5.322601 4.049025 3.279207 3.909757 13 H 4.325423 4.808810 3.866473 3.053933 3.181581 14 C 4.296679 3.720717 3.070889 3.520565 4.550530 15 H 5.021669 3.909493 3.279636 4.048907 5.322893 16 H 3.570406 3.181479 3.054447 3.866307 4.808986 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 2.126236 2.523929 3.100879 1.081899 0.000000 16 H 2.124330 3.100880 2.515591 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526179 2.1421024 1.5921656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969230014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728549425E-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=1.90D-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=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098584 0.000029653 -0.000109891 2 6 -0.000259079 -0.000025259 0.000077152 3 6 -0.000258691 0.000025642 0.000076626 4 6 -0.000098890 -0.000029141 -0.000109579 5 1 -0.000024061 0.000005021 0.000035083 6 1 -0.000024111 -0.000004864 0.000034719 7 1 -0.000007795 -0.000001857 -0.000006442 8 1 -0.000007067 0.000004090 -0.000036850 9 1 -0.000007134 -0.000004143 -0.000037208 10 1 -0.000007800 0.000001903 -0.000006389 11 6 0.000339148 -0.000303626 0.000040308 12 1 -0.000226430 0.000207086 -0.000379809 13 1 0.000284053 0.000201702 0.000380799 14 6 0.000339781 0.000302740 0.000040340 15 1 -0.000226919 -0.000206462 -0.000379742 16 1 0.000283579 -0.000202484 0.000380884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380884 RMS 0.000184073 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 = 0.511706307 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 -0.816508 -1.504304 0.645386 2 6 0 -1.459662 -0.732274 -0.234242 3 6 0 -1.457675 0.735981 -0.234226 4 6 0 -0.812684 1.506247 0.645603 5 1 0 -2.051449 -1.182193 -1.037425 6 1 0 -2.048021 1.187518 -1.037560 7 1 0 -0.837880 2.585560 0.614515 8 1 0 -0.212011 1.117358 1.456256 9 1 0 -0.214551 -1.117060 1.455875 10 1 0 -0.844629 -2.583544 0.614277 11 6 0 2.169227 -0.666417 -0.426456 12 1 0 2.813657 -1.265448 0.201587 13 1 0 1.516162 -1.259654 -1.053460 14 6 0 2.170899 0.661028 -0.426476 15 1 0 2.816834 1.258454 0.201550 16 1 0 1.519329 1.255890 -1.053496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 2.490721 1.468256 0.000000 4 C 3.010554 2.490720 1.335449 0.000000 5 H 2.112034 1.094413 2.162657 3.405119 0.000000 6 H 3.405119 2.162657 1.094413 2.112034 2.369713 7 H 4.090036 3.480664 2.127311 1.080054 4.289244 8 H 2.809989 2.799207 2.134211 1.081295 3.858744 9 H 1.081296 2.134211 2.799207 2.809990 3.097576 10 H 1.080054 2.127310 3.480664 4.090036 2.479579 11 C 3.281084 3.634573 3.893339 3.842079 4.295744 12 H 3.664983 4.328450 4.737080 4.585825 5.021089 13 H 2.896080 3.131258 3.673882 3.995066 3.568487 14 C 3.842154 3.893484 3.634436 3.281084 4.647466 15 H 4.585956 4.737229 4.328314 3.664967 5.584979 16 H 3.995122 3.674012 3.131143 2.896187 4.323766 6 7 8 9 10 6 H 0.000000 7 H 2.479580 0.000000 8 H 3.097575 1.804399 0.000000 9 H 3.858744 3.847833 2.234420 0.000000 10 H 4.289245 5.169108 3.847832 1.804400 0.000000 11 C 4.647118 4.549909 3.520902 3.070610 3.720461 12 H 5.584661 5.323016 4.050509 3.281052 3.910339 13 H 4.323460 4.807216 3.864640 3.051633 3.179208 14 C 4.295335 3.720247 3.071021 3.520684 4.550146 15 H 5.020682 3.910076 3.281478 4.050394 5.323308 16 H 3.568041 3.179107 3.052144 3.864476 4.807392 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.125773 2.523904 3.099624 1.081002 0.000000 16 H 2.123867 3.099623 2.515546 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527719 2.1430632 1.5926753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104825607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708988776E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086254 0.000000228 -0.000085129 2 6 -0.000276251 0.000000134 0.000055029 3 6 -0.000275819 0.000000561 0.000054653 4 6 -0.000086566 0.000000027 -0.000084930 5 1 -0.000038010 0.000000082 0.000015640 6 1 -0.000037864 0.000000012 0.000015516 7 1 -0.000008165 0.000000038 -0.000006380 8 1 0.000007264 0.000000118 -0.000017933 9 1 0.000007402 -0.000000131 -0.000018043 10 1 -0.000008194 -0.000000015 -0.000006348 11 6 0.000343251 -0.000001200 0.000033623 12 1 0.000092359 0.000000559 -0.000065776 13 1 -0.000034322 0.000001120 0.000071046 14 6 0.000343163 0.000000298 0.000033727 15 1 0.000092344 -0.000000797 -0.000065759 16 1 -0.000034340 -0.000001035 0.000071064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343251 RMS 0.000098758 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 = 0.0006871124 Magnitude of analytic gradient = 0.0006842155 Magnitude of difference = 0.0000079438 Angle between gradients (degrees)= 0.6181 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822052766 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 = 9.66603 # 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 -0.820236 -1.504303 0.641742 2 6 0 -1.471761 -0.732263 -0.231736 3 6 0 -1.469751 0.736000 -0.231739 4 6 0 -0.816427 1.506257 0.641968 5 1 0 -2.071341 -1.182162 -1.029200 6 1 0 -2.067827 1.187535 -1.029407 7 1 0 -0.842089 2.585586 0.611255 8 1 0 -0.208084 1.117412 1.447004 9 1 0 -0.210544 -1.117120 1.446559 10 1 0 -0.848856 -2.583557 0.611035 11 6 0 2.184208 -0.666429 -0.425157 12 1 0 2.858390 -1.265548 0.172394 13 1 0 1.501564 -1.259484 -1.021816 14 6 0 2.185875 0.661001 -0.425171 15 1 0 2.861559 1.258438 0.172369 16 1 0 1.504721 1.255757 -1.021840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 2.490742 1.468264 0.000000 4 C 3.010563 2.490741 1.335474 0.000000 5 H 2.112128 1.094466 2.162683 3.405174 0.000000 6 H 3.405174 2.162683 1.094465 2.112127 2.369699 7 H 4.090061 3.480695 2.127337 1.080070 4.289298 8 H 2.810083 2.799346 2.134351 1.081371 3.858931 9 H 1.081373 2.134352 2.799347 2.810084 3.097771 10 H 1.080070 2.127337 3.480695 4.090060 2.479668 11 C 3.296512 3.661673 3.918626 3.855273 4.329035 12 H 3.716124 4.381543 4.785637 4.626844 5.074745 13 H 2.866726 3.121354 3.665364 3.973738 3.573750 14 C 3.855327 3.918788 3.661508 3.296523 4.678246 15 H 4.626950 4.785796 4.381380 3.716117 5.633276 16 H 3.973772 3.665506 3.121200 2.866834 4.328016 6 7 8 9 10 6 H 0.000000 7 H 2.479667 0.000000 8 H 3.097769 1.804432 0.000000 9 H 3.858931 3.847936 2.234533 0.000000 10 H 4.289298 5.169147 3.847935 1.804434 0.000000 11 C 4.677831 4.561603 3.522802 3.072666 3.734776 12 H 5.632900 5.358860 4.087345 3.326241 3.958942 13 H 4.327645 4.790010 3.829831 3.007400 3.153386 14 C 4.328547 3.734538 3.073173 3.522486 4.561850 15 H 5.074262 3.958656 3.326754 4.087132 5.359154 16 H 3.573207 3.153246 3.007995 3.829579 4.790192 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807527 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.126253 2.523988 3.100903 1.081912 0.000000 16 H 2.124272 3.100903 2.515244 1.083383 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650443 2.1184270 1.5771721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717923286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018629824E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098925 0.000028455 -0.000103000 2 6 -0.000244356 -0.000024380 0.000073941 3 6 -0.000243900 0.000024663 0.000073295 4 6 -0.000099245 -0.000027891 -0.000102638 5 1 -0.000021976 0.000004774 0.000033219 6 1 -0.000022041 -0.000004598 0.000032773 7 1 -0.000007721 -0.000001740 -0.000006112 8 1 -0.000007846 0.000003788 -0.000034171 9 1 -0.000007934 -0.000003857 -0.000034604 10 1 -0.000007730 0.000001790 -0.000006046 11 6 0.000326247 -0.000306029 0.000037153 12 1 -0.000252621 0.000209246 -0.000366476 13 1 0.000307383 0.000202776 0.000365853 14 6 0.000326817 0.000305178 0.000037215 15 1 -0.000253089 -0.000208513 -0.000366376 16 1 0.000306938 -0.000203662 0.000365976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366476 RMS 0.000182863 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 = 0.553008496 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 -0.820194 -1.504302 0.641853 2 6 0 -1.471222 -0.732264 -0.231944 3 6 0 -1.469213 0.736000 -0.231946 4 6 0 -0.816384 1.506256 0.642079 5 1 0 -2.070330 -1.182165 -1.029710 6 1 0 -2.066820 1.187536 -1.029915 7 1 0 -0.842011 2.585586 0.611342 8 1 0 -0.208544 1.117412 1.447447 9 1 0 -0.211008 -1.117120 1.447005 10 1 0 -0.848777 -2.583557 0.611122 11 6 0 2.183663 -0.666429 -0.425072 12 1 0 2.858751 -1.265535 0.169827 13 1 0 1.500136 -1.259463 -1.019125 14 6 0 2.185330 0.661002 -0.425086 15 1 0 2.861920 1.258424 0.169801 16 1 0 1.503293 1.255739 -1.019149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 2.490723 1.468265 0.000000 4 C 3.010560 2.490723 1.335440 0.000000 5 H 2.112045 1.094428 2.162667 3.405124 0.000000 6 H 3.405125 2.162667 1.094428 2.112045 2.369704 7 H 4.090059 3.480684 2.127319 1.080071 4.289262 8 H 2.810068 2.799287 2.134273 1.081335 3.858835 9 H 1.081336 2.134273 2.799287 2.810069 3.097649 10 H 1.080071 2.127319 3.480685 4.090059 2.479601 11 C 3.295985 3.660576 3.917602 3.854822 4.327589 12 H 3.716779 4.381148 4.785273 4.627360 5.073626 13 H 2.864039 3.118743 3.663135 3.971784 3.571318 14 C 3.854877 3.917763 3.660412 3.295995 4.676909 15 H 4.627466 4.785431 4.380986 3.716771 5.632263 16 H 3.971818 3.663275 3.118591 2.864147 4.325999 6 7 8 9 10 6 H 0.000000 7 H 2.479601 0.000000 8 H 3.097648 1.804407 0.000000 9 H 3.858835 3.847925 2.234534 0.000000 10 H 4.289263 5.169147 3.847923 1.804408 0.000000 11 C 4.676497 4.561190 3.522935 3.072824 3.734270 12 H 5.631890 5.359264 4.088893 3.328157 3.959506 13 H 4.325633 4.788369 3.827936 3.005007 3.150923 14 C 4.327105 3.734033 3.073325 3.522624 4.561436 15 H 5.073147 3.959220 3.328665 4.088685 5.359557 16 H 3.570781 3.150785 3.005597 3.827689 4.788550 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 2.125785 2.523961 3.099638 1.081007 0.000000 16 H 2.123808 3.099637 2.515204 1.082496 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651749 2.1194355 1.5777134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858228863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998908861E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087296 0.000000093 -0.000078374 2 6 -0.000261322 0.000000084 0.000052639 3 6 -0.000260796 0.000000570 0.000052175 4 6 -0.000087645 0.000000168 -0.000078153 5 1 -0.000035420 0.000000080 0.000014666 6 1 -0.000035244 0.000000006 0.000014515 7 1 -0.000008095 0.000000050 -0.000005960 8 1 0.000005724 0.000000158 -0.000016489 9 1 0.000005886 -0.000000167 -0.000016622 10 1 -0.000008132 -0.000000027 -0.000005919 11 6 0.000330344 -0.000001435 0.000029265 12 1 0.000084102 0.000000756 -0.000065669 13 1 -0.000028192 0.000001234 0.000070055 14 6 0.000330223 0.000000565 0.000029430 15 1 0.000084080 -0.000000973 -0.000065642 16 1 -0.000028216 -0.000001164 0.000070084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330344 RMS 0.000094336 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 = 0.0006569094 Magnitude of analytic gradient = 0.0006535813 Magnitude of difference = 0.0000090735 Angle between gradients (degrees)= 0.7381 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 = 0.856005552 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 = 9.92718 # 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 -0.824304 -1.504304 0.638392 2 6 0 -1.483340 -0.732254 -0.229405 3 6 0 -1.481303 0.736020 -0.229431 4 6 0 -0.820512 1.506271 0.638630 5 1 0 -2.089868 -1.182137 -1.021624 6 1 0 -2.086247 1.187555 -1.021921 7 1 0 -0.846543 2.585617 0.608210 8 1 0 -0.205441 1.117483 1.438607 9 1 0 -0.207802 -1.117195 1.438085 10 1 0 -0.853332 -2.583575 0.608014 11 6 0 2.199041 -0.666441 -0.423983 12 1 0 2.901713 -1.265628 0.139671 13 1 0 1.488125 -1.259309 -0.986995 14 6 0 2.200701 0.660975 -0.423988 15 1 0 2.904870 1.258405 0.139663 16 1 0 1.491268 1.255615 -0.987001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 2.490746 1.468275 0.000000 4 C 3.010578 2.490746 1.335463 0.000000 5 H 2.112131 1.094478 2.162694 3.405179 0.000000 6 H 3.405179 2.162693 1.094477 2.112130 2.369694 7 H 4.090093 3.480715 2.127340 1.080088 4.289310 8 H 2.810179 2.799431 2.134407 1.081403 3.859022 9 H 1.081405 2.134408 2.799432 2.810180 3.097831 10 H 1.080088 2.127339 3.480715 4.090092 2.479672 11 C 3.312290 3.688105 3.943308 3.868789 4.360947 12 H 3.766815 4.432764 4.832563 4.667692 5.125569 13 H 2.837117 3.111484 3.656876 3.952328 3.578993 14 C 3.868816 3.943489 3.687904 3.312312 4.707782 15 H 4.667765 4.832734 4.432565 3.766813 5.679105 16 H 3.952332 3.657030 3.111281 2.837223 4.332248 6 7 8 9 10 6 H 0.000000 7 H 2.479672 0.000000 8 H 3.097828 1.804436 0.000000 9 H 3.859022 3.848051 2.234679 0.000000 10 H 4.289311 5.169197 3.848049 1.804438 0.000000 11 C 4.707284 4.573498 3.526069 3.076259 3.749320 12 H 5.678657 5.394538 4.125635 3.372980 4.007081 13 H 4.331801 4.772715 3.794846 2.962664 3.127325 14 C 4.360359 3.749050 3.076878 3.525633 4.573757 15 H 5.124992 4.006760 3.373596 4.125300 5.394835 16 H 3.578333 3.127133 2.963356 3.794483 4.772903 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 2.126247 2.124201 0.000000 15 H 2.126247 2.524036 3.100872 1.081887 0.000000 16 H 2.124201 3.100873 2.514926 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772645 2.0944671 1.5620482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432300207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348372208E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102391 0.000025869 -0.000090845 2 6 -0.000229301 -0.000022212 0.000069109 3 6 -0.000228764 0.000022388 0.000068319 4 6 -0.000102733 -0.000025237 -0.000090425 5 1 -0.000020099 0.000004293 0.000030060 6 1 -0.000020175 -0.000004096 0.000029521 7 1 -0.000007971 -0.000001553 -0.000005454 8 1 -0.000008610 0.000003297 -0.000029991 9 1 -0.000008715 -0.000003383 -0.000030508 10 1 -0.000007984 0.000001609 -0.000005370 11 6 0.000316358 -0.000295307 0.000029880 12 1 -0.000264166 0.000202330 -0.000337410 13 1 0.000316352 0.000195064 0.000335111 14 6 0.000316807 0.000294481 0.000029988 15 1 -0.000264576 -0.000201508 -0.000337267 16 1 0.000315970 -0.000196035 0.000335280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337410 RMS 0.000175898 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 = 0.579995848 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 -0.824254 -1.504304 0.638501 2 6 0 -1.482797 -0.732255 -0.229623 3 6 0 -1.480762 0.736020 -0.229648 4 6 0 -0.820462 1.506271 0.638738 5 1 0 -2.088856 -1.182140 -1.022153 6 1 0 -2.085241 1.187556 -1.022446 7 1 0 -0.846457 2.585618 0.608291 8 1 0 -0.205892 1.117486 1.439059 9 1 0 -0.208258 -1.117196 1.438540 10 1 0 -0.853245 -2.583576 0.608095 11 6 0 2.198485 -0.666441 -0.423886 12 1 0 2.902033 -1.265614 0.137006 13 1 0 1.486721 -1.259292 -0.984192 14 6 0 2.200146 0.660976 -0.423891 15 1 0 2.905190 1.258391 0.136998 16 1 0 1.489864 1.255601 -0.984197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 2.490730 1.468276 0.000000 4 C 3.010577 2.490730 1.335432 0.000000 5 H 2.112056 1.094444 2.162678 3.405134 0.000000 6 H 3.405135 2.162679 1.094444 2.112056 2.369698 7 H 4.090094 3.480705 2.127322 1.080090 4.289278 8 H 2.810169 2.799380 2.134337 1.081371 3.858937 9 H 1.081372 2.134337 2.799380 2.810170 3.097721 10 H 1.080090 2.127322 3.480705 4.090093 2.479610 11 C 3.311742 3.686992 3.942269 3.868318 4.359491 12 H 3.767451 4.432339 4.832170 4.668195 5.124411 13 H 2.834390 3.108887 3.654662 3.950358 3.576610 14 C 3.868347 3.942448 3.686793 3.311763 4.706435 15 H 4.668270 4.832340 4.432141 3.767448 5.678056 16 H 3.950363 3.654814 3.108685 2.834494 4.330272 6 7 8 9 10 6 H 0.000000 7 H 2.479611 0.000000 8 H 3.097721 1.804414 0.000000 9 H 3.858937 3.848044 2.234683 0.000000 10 H 4.289279 5.169199 3.848042 1.804416 0.000000 11 C 4.705942 4.573068 3.526186 3.076398 3.748793 12 H 5.677612 5.394931 4.127191 3.374897 4.007625 13 H 4.329831 4.771064 3.792908 2.960198 3.124827 14 C 4.358910 3.748524 3.077011 3.525756 4.573326 15 H 5.123839 4.007306 3.375507 4.126862 5.395227 16 H 3.575957 3.124637 2.960884 3.792550 4.771251 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 2.125794 2.524008 3.099653 1.081013 0.000000 16 H 2.123756 3.099653 2.514895 1.082600 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773848 2.0954758 1.5625924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571528956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330165693E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092278 0.000000031 -0.000067548 2 6 -0.000245117 0.000000059 0.000049690 3 6 -0.000244478 0.000000552 0.000049120 4 6 -0.000092676 0.000000249 -0.000067301 5 1 -0.000032344 0.000000072 0.000013291 6 1 -0.000032134 0.000000006 0.000013108 7 1 -0.000008349 0.000000055 -0.000005205 8 1 0.000003497 0.000000179 -0.000014367 9 1 0.000003690 -0.000000181 -0.000014525 10 1 -0.000008397 -0.000000031 -0.000005154 11 6 0.000320194 -0.000001601 0.000021323 12 1 0.000074661 0.000000896 -0.000062803 13 1 -0.000020448 0.000001262 0.000065762 14 6 0.000320027 0.000000754 0.000021570 15 1 0.000074631 -0.000001089 -0.000062764 16 1 -0.000020480 -0.000001213 0.000065804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320194 RMS 0.000089952 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 = 0.0006264761 Magnitude of analytic gradient = 0.0006232054 Magnitude of difference = 0.0000093236 Angle between gradients (degrees)= 0.8006 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 = 0.872924871 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 = 10.18824 # 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 -0.828982 -1.504306 0.635386 2 6 0 -1.494961 -0.732245 -0.227065 3 6 0 -1.492889 0.736040 -0.227123 4 6 0 -0.825212 1.506287 0.635637 5 1 0 -2.107877 -1.182115 -1.014375 6 1 0 -2.104116 1.187576 -1.014791 7 1 0 -0.851540 2.585651 0.605443 8 1 0 -0.204038 1.117567 1.430953 9 1 0 -0.206272 -1.117277 1.430329 10 1 0 -0.858360 -2.583594 0.605281 11 6 0 2.214521 -0.666455 -0.423156 12 1 0 2.942992 -1.265697 0.106554 13 1 0 1.478042 -1.259162 -0.952529 14 6 0 2.216171 0.660947 -0.423147 15 1 0 2.946130 1.258367 0.106573 16 1 0 1.481165 1.255492 -0.952505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335451 0.000000 3 C 2.490752 1.468287 0.000000 4 C 3.010595 2.490752 1.335450 0.000000 5 H 2.112130 1.094490 2.162706 3.405184 0.000000 6 H 3.405185 2.162706 1.094489 2.112129 2.369695 7 H 4.090129 3.480732 2.127335 1.080107 4.289319 8 H 2.810284 2.799520 2.134459 1.081429 3.859116 9 H 1.081431 2.134461 2.799521 2.810287 3.097884 10 H 1.080107 2.127335 3.480732 4.090128 2.479662 11 C 3.329477 3.715244 3.968666 3.883533 4.393014 12 H 3.816331 4.482332 4.878046 4.707779 5.174432 13 H 2.811393 3.105268 3.651503 3.933822 3.587280 14 C 3.883526 3.968871 3.714996 3.329510 4.737492 15 H 4.707810 4.878231 4.482083 3.816332 5.723239 16 H 3.933785 3.651670 3.104997 2.811489 4.339007 6 7 8 9 10 6 H 0.000000 7 H 2.479662 0.000000 8 H 3.097881 1.804438 0.000000 9 H 3.859116 3.848179 2.234845 0.000000 10 H 4.289320 5.169249 3.848176 1.804441 0.000000 11 C 4.736886 4.586386 3.531272 3.082026 3.765063 12 H 5.722697 5.429571 4.163866 3.419396 4.054116 13 H 4.338463 4.757816 3.762874 2.921482 3.104782 14 C 4.392296 3.764749 3.082791 3.530678 4.586660 15 H 5.173728 4.053745 3.420141 4.163370 5.429873 16 H 3.586466 3.104519 2.922295 3.762363 4.758010 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 2.126219 2.524066 3.100795 1.081829 0.000000 16 H 2.124124 3.100796 2.514656 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889152 2.0697472 1.5465775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063033577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726254608E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106525 0.000022309 -0.000075279 2 6 -0.000213108 -0.000019108 0.000062725 3 6 -0.000212463 0.000019162 0.000061754 4 6 -0.000106905 -0.000021590 -0.000074782 5 1 -0.000018351 0.000003657 0.000025987 6 1 -0.000018437 -0.000003433 0.000025334 7 1 -0.000008328 -0.000001327 -0.000004572 8 1 -0.000009160 0.000002695 -0.000024915 9 1 -0.000009281 -0.000002800 -0.000025537 10 1 -0.000008349 0.000001390 -0.000004467 11 6 0.000306058 -0.000273336 0.000020135 12 1 -0.000260349 0.000187508 -0.000297290 13 1 0.000309908 0.000179975 0.000293736 14 6 0.000306326 0.000272528 0.000020302 15 1 -0.000260663 -0.000186614 -0.000297093 16 1 0.000309626 -0.000181016 0.000293962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309908 RMS 0.000163753 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 = 0.587886394 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 -0.828922 -1.504307 0.635481 2 6 0 -1.494446 -0.732246 -0.227280 3 6 0 -1.492375 0.736040 -0.227337 4 6 0 -0.825151 1.506288 0.635731 5 1 0 -2.106926 -1.182118 -1.014889 6 1 0 -2.103172 1.187576 -1.015300 7 1 0 -0.851445 2.585653 0.605508 8 1 0 -0.204445 1.117572 1.431378 9 1 0 -0.206685 -1.117281 1.430758 10 1 0 -0.858264 -2.583596 0.605345 11 6 0 2.213980 -0.666455 -0.423048 12 1 0 2.943289 -1.265684 0.103864 13 1 0 1.476691 -1.259150 -0.949680 14 6 0 2.215631 0.660948 -0.423038 15 1 0 2.946428 1.258354 0.103883 16 1 0 1.479814 1.255482 -0.949656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 2.490739 1.468288 0.000000 4 C 3.010597 2.490738 1.335424 0.000000 5 H 2.112065 1.094461 2.162693 3.405146 0.000000 6 H 3.405147 2.162693 1.094460 2.112065 2.369698 7 H 4.090132 3.480724 2.127320 1.080108 4.289291 8 H 2.810280 2.799478 2.134401 1.081402 3.859045 9 H 1.081403 2.134401 2.799478 2.810281 3.097790 10 H 1.080108 2.127320 3.480724 4.090131 2.479608 11 C 3.328924 3.714172 3.967665 3.883059 4.391630 12 H 3.816954 4.481931 4.877675 4.708275 5.173322 13 H 2.808681 3.102763 3.649372 3.931876 3.585037 14 C 3.883053 3.967868 3.713926 3.328956 4.736209 15 H 4.708308 4.877859 4.481684 3.816955 5.722231 16 H 3.931839 3.649536 3.102495 2.808776 4.337148 6 7 8 9 10 6 H 0.000000 7 H 2.479608 0.000000 8 H 3.097790 1.804421 0.000000 9 H 3.859045 3.848178 2.234854 0.000000 10 H 4.289292 5.169254 3.848175 1.804423 0.000000 11 C 4.735610 4.585953 3.531349 3.082119 3.764533 12 H 5.721694 5.429959 4.165385 3.421259 4.054650 13 H 4.336611 4.756189 3.760912 2.918966 3.102301 14 C 4.390919 3.764220 3.082877 3.530761 4.586226 15 H 5.172624 4.054280 3.421996 4.164896 5.430260 16 H 3.584231 3.102041 2.919772 3.760406 4.756381 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 2.125800 2.524039 3.099669 1.081019 0.000000 16 H 2.123714 3.099668 2.514634 1.082693 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890380 2.0707111 1.5470977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195857815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710748765E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098469 0.000000050 -0.000054309 2 6 -0.000227028 0.000000056 0.000045948 3 6 -0.000226241 0.000000507 0.000045239 4 6 -0.000098942 0.000000257 -0.000054021 5 1 -0.000028903 0.000000057 0.000011617 6 1 -0.000028645 0.000000011 0.000011390 7 1 -0.000008714 0.000000053 -0.000004238 8 1 0.000000985 0.000000179 -0.000011829 9 1 0.000001221 -0.000000173 -0.000012022 10 1 -0.000008774 -0.000000027 -0.000004174 11 6 0.000309519 -0.000001678 0.000011649 12 1 0.000064938 0.000000961 -0.000057788 13 1 -0.000012549 0.000001212 0.000059106 14 6 0.000309295 0.000000849 0.000012000 15 1 0.000064899 -0.000001128 -0.000057732 16 1 -0.000012591 -0.000001186 0.000059165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309519 RMS 0.000085245 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 = 0.0005933804 Magnitude of analytic gradient = 0.0005905921 Magnitude of difference = 0.0000087771 Angle between gradients (degrees)= 0.8055 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 = 0.868974940 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44925 # 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 -0.834398 -1.504304 0.632835 2 6 0 -1.506615 -0.732237 -0.224737 3 6 0 -1.504494 0.736061 -0.224839 4 6 0 -0.830657 1.506302 0.633103 5 1 0 -2.125240 -1.182100 -1.007589 6 1 0 -2.121290 1.187600 -1.008167 7 1 0 -0.857207 2.585684 0.603065 8 1 0 -0.204125 1.117656 1.424266 9 1 0 -0.206187 -1.117359 1.423504 10 1 0 -0.864070 -2.583609 0.602951 11 6 0 2.230766 -0.666471 -0.422768 12 1 0 2.982195 -1.265754 0.073629 13 1 0 1.471563 -1.259048 -0.919155 14 6 0 2.232402 0.660919 -0.422736 15 1 0 2.985306 1.258323 0.073690 16 1 0 1.474658 1.255391 -0.919087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 2.490756 1.468299 0.000000 4 C 3.010608 2.490756 1.335437 0.000000 5 H 2.112127 1.094500 2.162721 3.405190 0.000000 6 H 3.405191 2.162720 1.094499 2.112125 2.369703 7 H 4.090160 3.480745 2.127325 1.080126 4.289325 8 H 2.810388 2.799606 2.134508 1.081447 3.859207 9 H 1.081450 2.134510 2.799607 2.810391 3.097930 10 H 1.080126 2.127324 3.480745 4.090158 2.479640 11 C 3.348356 3.743201 3.994801 3.899759 4.425232 12 H 3.864712 4.530240 4.922065 4.747120 5.221295 13 H 2.790390 3.103109 3.649582 3.918786 3.598713 14 C 3.899703 3.995039 3.742887 3.348403 4.767370 15 H 4.747093 4.922270 4.529921 3.864714 5.765632 16 H 3.918688 3.649763 3.102746 2.790471 4.348386 6 7 8 9 10 6 H 0.000000 7 H 2.479640 0.000000 8 H 3.097926 1.804437 0.000000 9 H 3.859207 3.848308 2.235016 0.000000 10 H 4.289326 5.169297 3.848304 1.804440 0.000000 11 C 4.766619 4.600481 3.538833 3.090430 3.782265 12 H 5.764962 5.463963 4.202083 3.465539 4.100083 13 H 4.347712 4.745765 3.734739 2.884956 3.086495 14 C 4.424337 3.781888 3.091390 3.538021 4.600776 15 H 5.220416 4.099639 3.466455 4.201367 5.464271 16 H 3.597690 3.086134 2.885929 3.734021 4.745963 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083483 1.807671 0.000000 14 C 1.327391 2.126179 2.124048 0.000000 15 H 2.126178 2.524079 3.100696 1.081755 0.000000 16 H 2.124049 3.100698 2.514441 1.083484 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): 4.0997115 2.0441085 1.5307007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585164068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157300095E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109003 0.000018192 -0.000058571 2 6 -0.000195520 -0.000015464 0.000055099 3 6 -0.000194723 0.000015374 0.000053881 4 6 -0.000109454 -0.000017366 -0.000057963 5 1 -0.000016716 0.000002949 0.000021459 6 1 -0.000016808 -0.000002691 0.000020657 7 1 -0.000008590 -0.000001080 -0.000003610 8 1 -0.000009317 0.000002057 -0.000019559 9 1 -0.000009450 -0.000002187 -0.000020317 10 1 -0.000008620 0.000001149 -0.000003479 11 6 0.000292584 -0.000246015 0.000010021 12 1 -0.000246338 0.000168809 -0.000254157 13 1 0.000293006 0.000161547 0.000249938 14 6 0.000292621 0.000245225 0.000010265 15 1 -0.000246525 -0.000167844 -0.000253896 16 1 0.000292853 -0.000162656 0.000250231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293006 RMS 0.000148955 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573530543 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 -0.834331 -1.504306 0.632910 2 6 0 -1.506149 -0.732238 -0.224940 3 6 0 -1.504030 0.736060 -0.225040 4 6 0 -0.830589 1.506304 0.633177 5 1 0 -2.124390 -1.182102 -1.008061 6 1 0 -2.120449 1.187600 -1.008633 7 1 0 -0.857108 2.585687 0.603110 8 1 0 -0.204469 1.117663 1.424641 9 1 0 -0.206539 -1.117365 1.423884 10 1 0 -0.863969 -2.583612 0.602993 11 6 0 2.230264 -0.666471 -0.422652 12 1 0 2.982470 -1.265742 0.070987 13 1 0 1.470310 -1.259040 -0.916339 14 6 0 2.231901 0.660920 -0.422621 15 1 0 2.985582 1.258311 0.071048 16 1 0 1.473405 1.255385 -0.916271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335415 0.000000 3 C 2.490746 1.468300 0.000000 4 C 3.010613 2.490746 1.335416 0.000000 5 H 2.112073 1.094477 2.162710 3.405159 0.000000 6 H 3.405161 2.162710 1.094477 2.112073 2.369705 7 H 4.090165 3.480739 2.127312 1.080127 4.289301 8 H 2.810389 2.799574 2.134462 1.081427 3.859152 9 H 1.081428 2.134462 2.799575 2.810391 3.097854 10 H 1.080127 2.127312 3.480739 4.090164 2.479595 11 C 3.347824 3.742218 3.993883 3.899301 4.423979 12 H 3.865313 4.529889 4.921741 4.747601 5.220284 13 H 2.787777 3.100784 3.647605 3.916920 3.596693 14 C 3.899247 3.994118 3.741906 3.347869 4.766208 15 H 4.747576 4.921944 4.529573 3.865313 5.764712 16 H 3.916823 3.647783 3.100422 2.787855 4.346711 6 7 8 9 10 6 H 0.000000 7 H 2.479595 0.000000 8 H 3.097853 1.804424 0.000000 9 H 3.859152 3.848312 2.235029 0.000000 10 H 4.289303 5.169304 3.848309 1.804427 0.000000 11 C 4.765465 4.600063 3.538862 3.090471 3.781753 12 H 5.764048 5.464341 4.203519 3.467293 4.100598 13 H 4.346046 4.744210 3.732799 2.882453 3.084107 14 C 4.423093 3.781379 3.091421 3.538059 4.600357 15 H 5.219412 4.100156 3.468201 4.202813 5.464648 16 H 3.595680 3.083750 2.883417 3.732088 4.744405 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.125801 2.524055 3.099684 1.081027 0.000000 16 H 2.123682 3.099684 2.514427 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998417 2.0449882 1.5311743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707359691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144744007E-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 -0.000103236 0.000000125 -0.000040671 2 6 -0.000207031 0.000000064 0.000041411 3 6 -0.000206039 0.000000445 0.000040512 4 6 -0.000103828 0.000000213 -0.000040318 5 1 -0.000025297 0.000000040 0.000009804 6 1 -0.000024972 0.000000017 0.000009518 7 1 -0.000008981 0.000000046 -0.000003214 8 1 -0.000001399 0.000000163 -0.000009200 9 1 -0.000001104 -0.000000148 -0.000009442 10 1 -0.000009056 -0.000000017 -0.000003132 11 6 0.000295668 -0.000001642 0.000002255 12 1 0.000055794 0.000000935 -0.000051714 13 1 -0.000005792 0.000001092 0.000051505 14 6 0.000295372 0.000000831 0.000002736 15 1 0.000055744 -0.000001077 -0.000051637 16 1 -0.000005845 -0.000001087 0.000051586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295668 RMS 0.000079951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560140 Magnitude of analytic gradient = 0.0005539181 Magnitude of difference = 0.0000076838 Angle between gradients (degrees)= 0.7632 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 = 0.854636439 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71024 # 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 -0.840568 -1.504295 0.630791 2 6 0 -1.518240 -0.732228 -0.222456 3 6 0 -1.516051 0.736081 -0.222619 4 6 0 -0.836868 1.506314 0.631084 5 1 0 -2.141840 -1.182090 -1.001365 6 1 0 -2.137623 1.187626 -1.002172 7 1 0 -0.863565 2.585713 0.601135 8 1 0 -0.205787 1.117745 1.418677 9 1 0 -0.207606 -1.117434 1.417720 10 1 0 -0.870488 -2.583616 0.601087 11 6 0 2.247737 -0.666490 -0.422845 12 1 0 3.019449 -1.265802 0.041191 13 1 0 1.468468 -1.258966 -0.887196 14 6 0 2.249353 0.660890 -0.422780 15 1 0 3.022522 1.258274 0.041315 16 1 0 1.471522 1.255309 -0.887062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 2.490758 1.468311 0.000000 4 C 3.010612 2.490757 1.335424 0.000000 5 H 2.112122 1.094510 2.162739 3.405196 0.000000 6 H 3.405197 2.162738 1.094508 2.112120 2.369720 7 H 4.090180 3.480752 2.127310 1.080144 4.289328 8 H 2.810481 2.799688 2.134552 1.081459 3.859293 9 H 1.081462 2.134554 2.799689 2.810484 3.097970 10 H 1.080144 2.127309 3.480752 4.090179 2.479610 11 C 3.368931 3.771877 4.021616 3.917478 4.457456 12 H 3.912064 4.576553 4.964665 4.785790 5.266198 13 H 2.774188 3.104795 3.650921 3.907239 3.612930 14 C 3.917353 4.021898 3.771470 3.368995 4.797282 15 H 4.785680 4.964896 4.576133 3.912063 5.806306 16 H 3.907052 3.651120 3.104299 2.774245 4.360087 6 7 8 9 10 6 H 0.000000 7 H 2.479610 0.000000 8 H 3.097965 1.804433 0.000000 9 H 3.859294 3.848427 2.235179 0.000000 10 H 4.289329 5.169334 3.848422 1.804437 0.000000 11 C 4.796327 4.615794 3.548869 3.101570 3.800939 12 H 5.805455 5.497773 4.240390 3.511514 4.145086 13 H 4.359234 4.736566 3.710651 2.853400 3.072523 14 C 4.456310 3.800474 3.102804 3.547749 4.616117 15 H 5.265069 4.144534 3.512670 4.239363 5.498090 16 H 3.611614 3.072025 2.854596 3.709636 4.736765 11 12 13 14 15 11 C 0.000000 12 H 1.081686 0.000000 13 H 1.083471 1.807621 0.000000 14 C 1.327381 2.126137 2.123985 0.000000 15 H 2.126135 2.524077 3.100599 1.081685 0.000000 16 H 2.123986 3.100602 2.514277 1.083473 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): 4.1094940 2.0176705 1.5144909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998678422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642745365E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-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 -0.000108465 0.000014078 -0.000042847 2 6 -0.000176658 -0.000011814 0.000046881 3 6 -0.000175631 0.000011548 0.000045315 4 6 -0.000109040 -0.000013115 -0.000042071 5 1 -0.000015116 0.000002268 0.000017023 6 1 -0.000015205 -0.000001966 0.000016018 7 1 -0.000008620 -0.000000833 -0.000002700 8 1 -0.000009096 0.000001462 -0.000014503 9 1 -0.000009231 -0.000001624 -0.000015447 10 1 -0.000008664 0.000000911 -0.000002532 11 6 0.000274638 -0.000219351 0.000001323 12 1 -0.000229090 0.000150440 -0.000214692 13 1 0.000272452 0.000143756 0.000210263 14 6 0.000274382 0.000218579 0.000001673 15 1 -0.000229118 -0.000149373 -0.000214346 16 1 0.000272461 -0.000144968 0.000210643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274638 RMS 0.000134110 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 = 0.543278006 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 -0.840498 -1.504299 0.630849 2 6 0 -1.517829 -0.732229 -0.222640 3 6 0 -1.515643 0.736081 -0.222801 4 6 0 -0.836796 1.506317 0.631140 5 1 0 -2.141099 -1.182091 -1.001788 6 1 0 -2.136893 1.187626 -1.002588 7 1 0 -0.863466 2.585717 0.601162 8 1 0 -0.206069 1.117753 1.418999 9 1 0 -0.207898 -1.117442 1.418049 10 1 0 -0.870386 -2.583621 0.601112 11 6 0 2.247284 -0.666489 -0.422728 12 1 0 3.019691 -1.265790 0.038644 13 1 0 1.467342 -1.258962 -0.884468 14 6 0 2.248900 0.660891 -0.422663 15 1 0 3.022764 1.258264 0.038768 16 1 0 1.470396 1.255306 -0.884334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 2.490751 1.468312 0.000000 4 C 3.010618 2.490750 1.335407 0.000000 5 H 2.112081 1.094492 2.162730 3.405173 0.000000 6 H 3.405175 2.162730 1.094492 2.112081 2.369721 7 H 4.090188 3.480748 2.127300 1.080145 4.289309 8 H 2.810487 2.799666 2.134518 1.081444 3.859253 9 H 1.081446 2.134518 2.799666 2.810489 3.097912 10 H 1.080145 2.127299 3.480748 4.090186 2.479574 11 C 3.368434 3.770998 4.020794 3.917049 4.456350 12 H 3.912628 4.576248 4.964383 4.786244 5.265288 13 H 2.771732 3.102693 3.649136 3.905495 3.611166 14 C 3.916926 4.021074 3.770594 3.368496 4.796255 15 H 4.786137 4.964613 4.575831 3.912626 5.805478 16 H 3.905308 3.649332 3.102200 2.771787 4.358623 6 7 8 9 10 6 H 0.000000 7 H 2.479575 0.000000 8 H 3.097911 1.804424 0.000000 9 H 3.859254 3.848436 2.235196 0.000000 10 H 4.289312 5.169342 3.848431 1.804427 0.000000 11 C 4.795309 4.615404 3.548862 3.101570 3.800461 12 H 5.804634 5.498131 4.241720 3.513133 4.145570 13 H 4.357781 4.735115 3.708779 2.850972 3.070284 14 C 4.455215 3.799999 3.102792 3.547752 4.615725 15 H 5.264169 4.145021 3.514277 4.240704 5.498448 16 H 3.609862 3.069789 2.852157 3.707772 4.735311 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 2.123660 0.000000 15 H 2.125800 2.524056 3.099699 1.081036 0.000000 16 H 2.123660 3.099698 2.514270 1.082837 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096276 2.0184521 1.5149107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108801772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632689223E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000104899 0.000000217 -0.000028271 2 6 -0.000185632 0.000000072 0.000036309 3 6 -0.000184342 0.000000383 0.000035138 4 6 -0.000105675 0.000000155 -0.000027815 5 1 -0.000021729 0.000000025 0.000008019 6 1 -0.000021305 0.000000022 0.000007647 7 1 -0.000009012 0.000000036 -0.000002270 8 1 -0.000003376 0.000000141 -0.000006747 9 1 -0.000002990 -0.000000116 -0.000007061 10 1 -0.000009108 -0.000000006 -0.000002163 11 6 0.000277426 -0.000001541 -0.000005412 12 1 0.000047673 0.000000857 -0.000045672 13 1 -0.000000801 0.000000946 0.000044260 14 6 0.000277032 0.000000746 -0.000004763 15 1 0.000047607 -0.000000977 -0.000045568 16 1 -0.000000870 -0.000000961 0.000044368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277426 RMS 0.000073948 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 = 0.0005137920 Magnitude of analytic gradient = 0.0005123256 Magnitude of difference = 0.0000065033 Angle between gradients (degrees)= 0.7076 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 = 0.847959646 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 = 10.97128 # 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 -0.847427 -1.504279 0.629262 2 6 0 -1.529754 -0.732220 -0.220255 3 6 0 -1.527464 0.736101 -0.220508 4 6 0 -0.843789 1.506323 0.629590 5 1 0 -2.157594 -1.182086 -0.995761 6 1 0 -2.152982 1.187654 -0.996908 7 1 0 -0.870554 2.585738 0.599661 8 1 0 -0.208997 1.117832 1.414242 9 1 0 -0.210455 -1.117497 1.412996 10 1 0 -0.877565 -2.583615 0.599712 11 6 0 2.265293 -0.666511 -0.423362 12 1 0 3.054995 -1.265841 0.009192 13 1 0 1.468229 -1.258912 -0.856539 14 6 0 2.266878 0.660860 -0.423246 15 1 0 3.058009 1.258224 0.009412 16 1 0 1.471222 1.255240 -0.856306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 2.490756 1.468323 0.000000 4 C 3.010605 2.490755 1.335411 0.000000 5 H 2.112119 1.094520 2.162759 3.405202 0.000000 6 H 3.405203 2.162758 1.094518 2.112116 2.369746 7 H 4.090190 3.480755 2.127291 1.080162 4.289329 8 H 2.810561 2.799763 2.134592 1.081464 3.859374 9 H 1.081468 2.134596 2.799764 2.810564 3.098005 10 H 1.080161 2.127290 3.480754 4.090187 2.479575 11 C 3.391003 3.801046 4.048886 3.936535 4.489476 12 H 3.958566 4.621398 5.005944 4.823930 5.309240 13 H 2.762259 3.109689 3.654968 3.898786 3.629309 14 C 3.936305 4.049233 3.800500 3.391094 4.827026 15 H 4.823699 5.006214 4.620827 3.958560 5.845340 16 H 3.898460 3.655190 3.108997 2.762283 4.373593 6 7 8 9 10 6 H 0.000000 7 H 2.479575 0.000000 8 H 3.097999 1.804425 0.000000 9 H 3.859375 3.848532 2.235330 0.000000 10 H 4.289331 5.169359 3.848526 1.804430 0.000000 11 C 4.825769 4.632196 3.561289 3.115273 3.820932 12 H 5.844220 5.531117 4.278984 3.557504 4.189304 13 H 4.372478 4.729880 3.690317 2.826441 3.062394 14 C 4.487958 3.820337 3.116912 3.559708 4.632557 15 H 5.307738 4.188591 3.559014 4.277494 5.531449 16 H 3.627561 3.061696 2.827968 3.688855 4.730074 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.083463 1.807585 0.000000 14 C 1.327372 2.126102 2.123937 0.000000 15 H 2.126099 2.524067 3.100523 1.081630 0.000000 16 H 2.123939 3.100528 2.514154 1.083465 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): 4.1182227 1.9907186 1.4980965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321375169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181566260E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104681 0.000010373 -0.000029348 2 6 -0.000156971 -0.000008550 0.000038722 3 6 -0.000155579 0.000008058 0.000036637 4 6 -0.000105465 -0.000009224 -0.000028315 5 1 -0.000013496 0.000001683 0.000013055 6 1 -0.000013563 -0.000001320 0.000011762 7 1 -0.000008383 -0.000000603 -0.000001922 8 1 -0.000008598 0.000000953 -0.000010060 9 1 -0.000008721 -0.000001155 -0.000011267 10 1 -0.000008448 0.000000692 -0.000001702 11 6 0.000252522 -0.000197937 -0.000005091 12 1 -0.000215078 0.000135671 -0.000182690 13 1 0.000254635 0.000129551 0.000178269 14 6 0.000251873 0.000197178 -0.000004593 15 1 -0.000214901 -0.000134422 -0.000182229 16 1 0.000254854 -0.000130948 0.000178772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254854 RMS 0.000121213 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 = 0.579996163 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 -0.847356 -1.504283 0.629308 2 6 0 -1.529387 -0.732221 -0.220424 3 6 0 -1.527101 0.736101 -0.220675 4 6 0 -0.843715 1.506327 0.629634 5 1 0 -2.156939 -1.182087 -0.996145 6 1 0 -2.152343 1.187653 -0.997282 7 1 0 -0.870457 2.585743 0.599676 8 1 0 -0.209230 1.117842 1.414523 9 1 0 -0.210702 -1.117507 1.413287 10 1 0 -0.877464 -2.583621 0.599725 11 6 0 2.264881 -0.666511 -0.423247 12 1 0 3.055191 -1.265831 0.006737 13 1 0 1.467228 -1.258911 -0.853903 14 6 0 2.266466 0.660861 -0.423132 15 1 0 3.058205 1.258216 0.006957 16 1 0 1.470221 1.255238 -0.853670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 2.490752 1.468324 0.000000 4 C 3.010613 2.490751 1.335399 0.000000 5 H 2.112088 1.094507 2.162752 3.405186 0.000000 6 H 3.405188 2.162753 1.094507 2.112088 2.369745 7 H 4.090199 3.480753 2.127283 1.080163 4.289316 8 H 2.810571 2.799750 2.134569 1.081454 3.859348 9 H 1.081456 2.134569 2.799750 2.810573 3.097963 10 H 1.080162 2.127282 3.480752 4.090197 2.479548 11 C 3.390539 3.800253 4.048145 3.936134 4.488488 12 H 3.959082 4.621114 5.005682 4.824348 5.308398 13 H 2.759968 3.107796 3.653362 3.897163 3.627771 14 C 3.935907 4.048489 3.799711 3.390628 4.826107 15 H 4.824120 5.005951 4.620547 3.959074 5.844572 16 H 3.896838 3.653579 3.107109 2.759989 4.372316 6 7 8 9 10 6 H 0.000000 7 H 2.479549 0.000000 8 H 3.097962 1.804420 0.000000 9 H 3.859349 3.848545 2.235349 0.000000 10 H 4.289319 5.169369 3.848539 1.804424 0.000000 11 C 4.824863 4.631832 3.561255 3.115247 3.820486 12 H 5.843462 5.531447 4.280210 3.558994 4.189747 13 H 4.371216 4.728533 3.688525 2.824109 3.060305 14 C 4.486984 3.819894 3.116869 3.559689 4.632191 15 H 5.306909 4.189037 3.560489 4.278736 5.531779 16 H 3.626040 3.059613 2.825621 3.687074 4.728723 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327372 2.125797 2.123645 0.000000 15 H 2.125797 2.524049 3.099713 1.081046 0.000000 16 H 2.123644 3.099712 2.514151 1.082891 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183522 1.9914169 1.4984717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421091617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173267284E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103069 0.000000294 -0.000017892 2 6 -0.000163595 0.000000077 0.000030972 3 6 -0.000161857 0.000000326 0.000029391 4 6 -0.000104133 0.000000118 -0.000017272 5 1 -0.000018348 0.000000012 0.000006374 6 1 -0.000017776 0.000000023 0.000005873 7 1 -0.000008772 0.000000030 -0.000001479 8 1 -0.000004858 0.000000123 -0.000004595 9 1 -0.000004333 -0.000000088 -0.000005020 10 1 -0.000008900 0.000000004 -0.000001333 11 6 0.000255113 -0.000001449 -0.000010850 12 1 0.000040589 0.000000785 -0.000040306 13 1 0.000002479 0.000000823 0.000038059 14 6 0.000254572 0.000000662 -0.000009966 15 1 0.000040500 -0.000000881 -0.000040164 16 1 0.000002386 -0.000000860 0.000038207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255113 RMS 0.000067300 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 = 0.0004672995 Magnitude of analytic gradient = 0.0004662660 Magnitude of difference = 0.0000055986 Angle between gradients (degrees)= 0.6754 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860315229 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 = 11.23238 # 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 -0.854882 -1.504255 0.628228 2 6 0 -1.541075 -0.732212 -0.218164 3 6 0 -1.538629 0.736121 -0.218559 4 6 0 -0.851340 1.506332 0.628612 5 1 0 -2.172457 -1.182089 -0.990797 6 1 0 -2.167229 1.187682 -0.992474 7 1 0 -0.878084 2.585762 0.598621 8 1 0 -0.213706 1.117921 1.410996 9 1 0 -0.214599 -1.117549 1.409299 10 1 0 -0.885230 -2.583606 0.598827 11 6 0 2.283266 -0.666537 -0.424271 12 1 0 3.089097 -1.265874 -0.022662 13 1 0 1.470252 -1.258884 -0.826801 14 6 0 2.284802 0.660827 -0.424077 15 1 0 3.092018 1.258176 -0.022294 16 1 0 1.473149 1.255174 -0.826414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 2.490752 1.468335 0.000000 4 C 3.010589 2.490751 1.335399 0.000000 5 H 2.112117 1.094529 2.162781 3.405208 0.000000 6 H 3.405210 2.162780 1.094527 2.112113 2.369778 7 H 4.090190 3.480754 2.127269 1.080178 4.289330 8 H 2.810630 2.799832 2.134629 1.081464 3.859451 9 H 1.081469 2.134634 2.799835 2.810634 3.098038 10 H 1.080178 2.127268 3.480753 4.090187 2.479538 11 C 3.414307 3.830454 4.076352 3.956726 4.521085 12 H 4.004429 4.664923 5.046009 4.861721 5.350538 13 H 2.753827 3.117036 3.661061 3.892870 3.647207 14 C 3.956329 4.076799 3.829690 3.414443 4.856405 15 H 4.861298 5.046341 4.664113 4.004414 5.882821 16 H 3.892321 3.661314 3.116041 2.753803 4.388361 6 7 8 9 10 6 H 0.000000 7 H 2.479537 0.000000 8 H 3.098029 1.804414 0.000000 9 H 3.859452 3.848627 2.235471 0.000000 10 H 4.289333 5.169374 3.848619 1.804421 0.000000 11 C 4.854677 4.649505 3.575942 3.131248 3.842037 12 H 5.881278 5.564137 4.318143 3.603736 4.232958 13 H 4.386844 4.725232 3.673234 2.803362 3.055421 14 C 4.518985 3.841241 3.133523 3.573639 4.649923 15 H 5.348448 4.231989 3.605801 4.315929 5.564493 16 H 3.644789 3.054421 2.805409 3.671066 4.725410 11 12 13 14 15 11 C 0.000000 12 H 1.081600 0.000000 13 H 1.083465 1.807580 0.000000 14 C 1.327365 2.126077 2.123904 0.000000 15 H 2.126073 2.524052 3.100475 1.081597 0.000000 16 H 2.123907 3.100482 2.514060 1.083468 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259187 1.9635707 1.4816775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577620870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771869796E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098151 0.000007251 -0.000018389 2 6 -0.000137056 -0.000005828 0.000031076 3 6 -0.000135057 0.000005047 0.000028190 4 6 -0.000099288 -0.000005840 -0.000016952 5 1 -0.000011857 0.000001218 0.000009716 6 1 -0.000011858 -0.000000771 0.000008001 7 1 -0.000007909 -0.000000400 -0.000001299 8 1 -0.000007943 0.000000535 -0.000006288 9 1 -0.000008012 -0.000000789 -0.000007873 10 1 -0.000008010 0.000000503 -0.000001002 11 6 0.000227452 -0.000183497 -0.000009244 12 1 -0.000207640 0.000125778 -0.000158533 13 1 0.000242871 0.000119948 0.000154158 14 6 0.000226201 0.000182734 -0.000008523 15 1 -0.000207156 -0.000124189 -0.000157892 16 1 0.000243413 -0.000121700 0.000154856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243413 RMS 0.000111101 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 = 0.575311389 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 -0.854809 -1.504260 0.628268 2 6 0 -1.540733 -0.732212 -0.218326 3 6 0 -1.538292 0.736121 -0.218717 4 6 0 -0.851263 1.506337 0.628649 5 1 0 -2.171850 -1.182089 -0.991163 6 1 0 -2.166645 1.187681 -0.992824 7 1 0 -0.877987 2.585768 0.598630 8 1 0 -0.213904 1.117932 1.411252 9 1 0 -0.214818 -1.117560 1.409570 10 1 0 -0.885128 -2.583612 0.598832 11 6 0 2.282874 -0.666537 -0.424157 12 1 0 3.089241 -1.265864 -0.025080 13 1 0 1.469342 -1.258885 -0.824202 14 6 0 2.284410 0.660828 -0.423964 15 1 0 3.092163 1.258170 -0.024712 16 1 0 1.472240 1.255173 -0.823814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335391 0.000000 3 C 2.490751 1.468335 0.000000 4 C 3.010599 2.490750 1.335392 0.000000 5 H 2.112095 1.094521 2.162775 3.405198 0.000000 6 H 3.405202 2.162776 1.094521 2.112095 2.369776 7 H 4.090201 3.480753 2.127264 1.080179 4.289320 8 H 2.810644 2.799827 2.134615 1.081458 3.859436 9 H 1.081461 2.134616 2.799828 2.810646 3.098008 10 H 1.080179 2.127263 3.480753 4.090198 2.479517 11 C 3.413859 3.829706 4.075655 3.956336 4.520161 12 H 4.004900 4.664631 5.045741 4.862101 5.349712 13 H 2.751645 3.115288 3.659580 3.891328 3.645827 14 C 3.955944 4.076097 3.828949 3.413990 4.855545 15 H 4.861685 5.046070 4.663827 4.004881 5.882068 16 H 3.890780 3.659825 3.114299 2.751618 4.387213 6 7 8 9 10 6 H 0.000000 7 H 2.479519 0.000000 8 H 3.098006 1.804412 0.000000 9 H 3.859438 3.848643 2.235493 0.000000 10 H 4.289325 5.169385 3.848636 1.804417 0.000000 11 C 4.853836 4.649153 3.575885 3.131205 3.841604 12 H 5.880540 5.564439 4.319293 3.605138 4.233359 13 H 4.385718 4.723956 3.671489 2.801090 3.053433 14 C 4.518083 3.840814 3.133454 3.573605 4.649567 15 H 5.347641 4.232393 3.607178 4.317103 5.564794 16 H 3.643433 3.052441 2.803112 3.669337 4.724127 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125794 2.123635 0.000000 15 H 2.125795 2.524036 3.099726 1.081057 0.000000 16 H 2.123634 3.099725 2.514060 1.082935 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260391 1.9642196 1.4820277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670695886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764624842E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098250 0.000000349 -0.000009584 2 6 -0.000141672 0.000000077 0.000025721 3 6 -0.000139215 0.000000278 0.000023491 4 6 -0.000099773 0.000000122 -0.000008695 5 1 -0.000015239 0.000000004 0.000004927 6 1 -0.000014429 0.000000020 0.000004220 7 1 -0.000008298 0.000000027 -0.000000853 8 1 -0.000005907 0.000000112 -0.000002744 9 1 -0.000005163 -0.000000064 -0.000003346 10 1 -0.000008476 0.000000012 -0.000000648 11 6 0.000229930 -0.000001431 -0.000014294 12 1 0.000034333 0.000000761 -0.000035767 13 1 0.000004467 0.000000756 0.000032992 14 6 0.000229149 0.000000629 -0.000013054 15 1 0.000034206 -0.000000833 -0.000035566 16 1 0.000004335 -0.000000820 0.000033200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229930 RMS 0.000060212 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 = 0.0004179556 Magnitude of analytic gradient = 0.0004171627 Magnitude of difference = 0.0000051508 Angle between gradients (degrees)= 0.6984 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 = 0.867781699 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 = 11.49353 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -0.337693 -1.405071 0.509378 2 6 0 -1.236255 -0.698149 -0.283058 3 6 0 -1.234349 0.701273 -0.283040 4 6 0 -0.333832 1.405720 0.509456 5 1 0 -1.826805 -1.223114 -1.033175 6 1 0 -1.823435 1.227881 -1.033147 7 1 0 -0.230867 2.477693 0.401762 8 1 0 -0.049467 1.044099 1.493569 9 1 0 -0.052136 -1.044250 1.493414 10 1 0 -0.237460 -2.477270 0.401504 11 6 0 1.466068 -0.699932 -0.243279 12 1 0 2.019222 -1.246766 0.510721 13 1 0 1.327921 -1.242071 -1.171516 14 6 0 1.467736 0.696418 -0.243244 15 1 0 2.022448 1.241819 0.510683 16 1 0 1.331065 1.238890 -1.171525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391081 0.000000 3 C 2.422520 1.399424 0.000000 4 C 2.810794 2.422543 1.391124 0.000000 5 H 2.151751 1.089501 2.148715 3.394032 0.000000 6 H 3.394002 2.148722 1.089495 2.151782 2.450997 7 H 3.885724 3.400846 2.152114 1.082278 4.278088 8 H 2.655210 2.756864 2.162825 1.086329 3.831921 9 H 1.086307 2.162817 2.756858 2.655161 3.092749 10 H 1.082263 2.152089 3.400813 3.885686 2.481376 11 C 2.077804 2.702617 3.042566 2.870544 3.426466 12 H 2.362226 3.395468 3.874357 3.545779 4.144406 13 H 2.371970 2.767708 3.336346 3.549351 3.157814 14 C 2.870935 3.042691 2.702382 2.077334 3.893917 15 H 3.546308 3.874616 3.395425 2.361974 4.824536 16 H 3.549749 3.336559 2.767632 2.371795 4.006588 6 7 8 9 10 6 H 0.000000 7 H 2.481383 0.000000 8 H 3.092738 1.811116 0.000000 9 H 3.831917 3.691577 2.088351 0.000000 10 H 4.278046 4.954968 3.691610 1.811121 0.000000 11 C 3.893736 3.659640 2.890524 2.332296 2.544934 12 H 4.824253 4.352743 3.239371 2.301570 2.572681 13 H 4.006351 4.329165 3.771797 3.007581 2.539789 14 C 3.426106 2.544450 2.332232 2.890661 3.660012 15 H 4.144203 2.572291 2.301736 3.239719 4.353244 16 H 3.157553 2.539586 3.007746 3.771986 4.329496 11 12 13 14 15 11 C 0.000000 12 H 1.083293 0.000000 13 H 1.083801 1.818747 0.000000 14 C 1.396351 2.156053 2.153829 0.000000 15 H 2.156018 2.488588 3.079266 1.083317 0.000000 16 H 2.153809 3.079285 2.480963 1.083817 1.818748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150132 3.9045755 2.4736187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1642202213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.002127 0.000004 0.000317 Rot= 0.999953 0.000009 0.009671 -0.000002 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551047781 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015825576 0.003644123 -0.003206117 2 6 -0.002131576 0.005706466 -0.002621859 3 6 -0.002141306 -0.005691397 -0.002608819 4 6 0.015805410 -0.003686519 -0.003212038 5 1 -0.000441788 -0.000180418 0.000567845 6 1 -0.000442124 0.000181993 0.000568614 7 1 0.000255597 -0.000205901 -0.000173971 8 1 -0.001148764 0.000425337 0.000475127 9 1 -0.001151357 -0.000422754 0.000482037 10 1 0.000258094 0.000203219 -0.000172521 11 6 -0.014010579 -0.008148436 0.005652198 12 1 0.000799241 0.000322729 -0.000481340 13 1 0.000856715 0.000318717 -0.000223007 14 6 -0.013983604 0.008180056 0.005658876 15 1 0.000795593 -0.000325107 -0.000483295 16 1 0.000854872 -0.000322108 -0.000221729 ------------------------------------------------------------------- Cartesian Forces: Max 0.015825576 RMS 0.005068624 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 = 0.000020060 at pt 45 Maximum DWI gradient std dev = 0.028807290 at pt 33 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 -0.320398 -1.401078 0.505588 2 6 0 -1.238524 -0.691973 -0.285866 3 6 0 -1.236636 0.695108 -0.285840 4 6 0 -0.316556 1.401686 0.505663 5 1 0 -1.833192 -1.225889 -1.025841 6 1 0 -1.829827 1.230678 -1.025800 7 1 0 -0.227985 2.475444 0.399604 8 1 0 -0.064230 1.049183 1.502149 9 1 0 -0.066939 -1.049305 1.502028 10 1 0 -0.234548 -2.475027 0.399355 11 6 0 1.450628 -0.708586 -0.237016 12 1 0 2.031105 -1.243451 0.505325 13 1 0 1.339320 -1.238780 -1.175969 14 6 0 1.452323 0.705105 -0.236977 15 1 0 2.034310 1.238475 0.505282 16 1 0 1.342447 1.235560 -1.175970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404345 0.000000 3 C 2.420713 1.387083 0.000000 4 C 2.802767 2.420733 1.404377 0.000000 5 H 2.159748 1.089156 2.143295 3.398506 0.000000 6 H 3.398480 2.143298 1.089151 2.159771 2.456569 7 H 3.879072 3.394641 2.157963 1.082612 4.278838 8 H 2.657543 2.758185 2.167212 1.086697 3.833525 9 H 1.086683 2.167225 2.758196 2.657519 3.088844 10 H 1.082600 2.157957 3.394618 3.879038 2.479353 11 C 2.041455 2.689647 3.032182 2.850922 3.416624 12 H 2.356780 3.408898 3.880990 3.536701 4.156629 13 H 2.368257 2.781468 3.341826 3.541450 3.176089 14 C 2.851307 3.032305 2.689421 2.040997 3.891742 15 H 3.537215 3.881236 3.408843 2.356525 4.834771 16 H 3.541829 3.342018 2.781382 2.368074 4.020691 6 7 8 9 10 6 H 0.000000 7 H 2.479338 0.000000 8 H 3.088818 1.810150 0.000000 9 H 3.833537 3.696638 2.098489 0.000000 10 H 4.278812 4.950476 3.696650 1.810157 0.000000 11 C 3.891569 3.655280 2.899869 2.333104 2.522915 12 H 4.834506 4.352567 3.261940 2.330858 2.580929 13 H 4.020481 4.328318 3.791707 3.030699 2.546962 14 C 3.416281 2.522454 2.332998 2.900043 3.655638 15 H 4.156420 2.580551 2.330975 3.262313 4.353050 16 H 3.175830 2.546763 3.030808 3.791920 4.328628 11 12 13 14 15 11 C 0.000000 12 H 1.083560 0.000000 13 H 1.084033 1.818058 0.000000 14 C 1.413692 2.163993 2.161750 0.000000 15 H 2.163964 2.481928 3.073501 1.083579 0.000000 16 H 2.161722 3.073515 2.474342 1.084050 1.818047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259905 3.9383162 2.4886567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404301367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000202 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107294768471 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.61D-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 0.032918423 0.007815948 -0.007420288 2 6 -0.004017433 0.010457655 -0.005170189 3 6 -0.004048541 -0.010443667 -0.005167055 4 6 0.032897737 -0.007896080 -0.007426790 5 1 -0.001042561 -0.000451291 0.001253645 6 1 -0.001042435 0.000454351 0.001254644 7 1 0.000489092 -0.000407224 -0.000359679 8 1 -0.002351240 0.000873606 0.001117875 9 1 -0.002355541 -0.000867774 0.001119467 10 1 0.000492880 0.000406652 -0.000360145 11 6 -0.029509446 -0.016231182 0.012078124 12 1 0.001760463 0.000643467 -0.000959887 13 1 0.001761033 0.000634365 -0.000542258 14 6 -0.029469905 0.016298859 0.012084367 15 1 0.001758828 -0.000648359 -0.000960255 16 1 0.001758643 -0.000639325 -0.000541575 ------------------------------------------------------------------- Cartesian Forces: Max 0.032918423 RMS 0.010510503 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 = 0.000013472 at pt 17 Maximum DWI gradient std dev = 0.010500386 at pt 13 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 -0.303016 -1.397004 0.501562 2 6 0 -1.240617 -0.686613 -0.288594 3 6 0 -1.238744 0.689756 -0.288568 4 6 0 -0.299184 1.397570 0.501634 5 1 0 -1.840130 -1.228944 -1.017816 6 1 0 -1.836762 1.233752 -1.017769 7 1 0 -0.224963 2.473099 0.397374 8 1 0 -0.078718 1.054520 1.509677 9 1 0 -0.081451 -1.054606 1.509567 10 1 0 -0.231504 -2.472686 0.397121 11 6 0 1.435017 -0.717090 -0.230587 12 1 0 2.042506 -1.239590 0.499673 13 1 0 1.350200 -1.234946 -1.179776 14 6 0 1.436732 0.713644 -0.230545 15 1 0 2.045702 1.234582 0.499628 16 1 0 1.353312 1.231696 -1.179773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417074 0.000000 3 C 2.419599 1.376370 0.000000 4 C 2.794577 2.419622 1.417107 0.000000 5 H 2.167827 1.088717 2.138896 3.403207 0.000000 6 H 3.403179 2.138899 1.088712 2.167849 2.462699 7 H 3.872293 3.389083 2.163003 1.083117 4.279796 8 H 2.660184 2.759589 2.170806 1.087400 3.834710 9 H 1.087383 2.170821 2.759603 2.660169 3.083992 10 H 1.083103 2.163000 3.389061 3.872258 2.477220 11 C 2.004765 2.676436 3.021849 2.831145 3.407097 12 H 2.350799 3.421409 3.887196 3.526773 4.168663 13 H 2.363531 2.794137 3.346843 3.532385 3.194444 14 C 2.831527 3.021967 2.676212 2.004307 3.889894 15 H 3.527283 3.887438 3.421355 2.350545 4.844717 16 H 3.532757 3.347024 2.794047 2.363342 4.034730 6 7 8 9 10 6 H 0.000000 7 H 2.477197 0.000000 8 H 3.083963 1.808583 0.000000 9 H 3.834727 3.701658 2.109128 0.000000 10 H 4.279773 4.945789 3.701663 1.808591 0.000000 11 C 3.889727 3.650640 2.908352 2.332751 2.500685 12 H 4.844458 4.351544 3.283693 2.359089 2.588854 13 H 4.034531 4.326446 3.810068 3.052001 2.553505 14 C 3.406758 2.500239 2.332629 2.908535 3.650983 15 H 4.168456 2.588494 2.359191 3.284073 4.352012 16 H 3.194185 2.553317 3.052087 3.810284 4.326740 11 12 13 14 15 11 C 0.000000 12 H 1.084126 0.000000 13 H 1.084586 1.816551 0.000000 14 C 1.430735 2.171475 2.169223 0.000000 15 H 2.171445 2.474173 3.066380 1.084146 0.000000 16 H 2.169192 3.066395 2.466643 1.084605 1.816535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372319 3.9731613 2.5035500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268262706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100374032689 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=9.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046287747 0.011367200 -0.011342885 2 6 -0.004956820 0.012417808 -0.006884901 3 6 -0.004993124 -0.012401383 -0.006883157 4 6 0.046258728 -0.011479323 -0.011350125 5 1 -0.001586785 -0.000712741 0.001897113 6 1 -0.001585998 0.000717212 0.001898067 7 1 0.000730110 -0.000572950 -0.000531676 8 1 -0.003169547 0.001239192 0.001418923 9 1 -0.003175030 -0.001230956 0.001421110 10 1 0.000735116 0.000572061 -0.000532755 11 6 -0.041985548 -0.021894342 0.017444360 12 1 0.002371885 0.000974354 -0.001337277 13 1 0.002317945 0.000961207 -0.000665952 14 6 -0.041932532 0.021991499 0.017452029 15 1 0.002369470 -0.000981287 -0.001337977 16 1 0.002314383 -0.000967552 -0.000664899 ------------------------------------------------------------------- Cartesian Forces: Max 0.046287747 RMS 0.014733138 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501614 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 = 0.78382 # 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 -0.285540 -1.392653 0.497084 2 6 0 -1.242355 -0.682262 -0.291120 3 6 0 -1.240495 0.685410 -0.291093 4 6 0 -0.281720 1.393176 0.497152 5 1 0 -1.847520 -1.232331 -1.009034 6 1 0 -1.844147 1.237160 -1.008985 7 1 0 -0.221455 2.470534 0.394874 8 1 0 -0.092466 1.059961 1.515941 9 1 0 -0.095223 -1.060010 1.515841 10 1 0 -0.227973 -2.470125 0.394616 11 6 0 1.419052 -0.725142 -0.223908 12 1 0 2.052950 -1.235191 0.493945 13 1 0 1.360126 -1.230585 -1.182727 14 6 0 1.420787 0.721733 -0.223863 15 1 0 2.056135 1.230152 0.493897 16 1 0 1.363221 1.227308 -1.182719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428781 0.000000 3 C 2.418989 1.367674 0.000000 4 C 2.785832 2.419016 1.428815 0.000000 5 H 2.175747 1.088210 2.135803 3.407876 0.000000 6 H 3.407846 2.135806 1.088206 2.175768 2.469494 7 H 3.865070 3.384220 2.166947 1.083878 4.280918 8 H 2.662830 2.760988 2.173392 1.088476 3.835403 9 H 1.088457 2.173410 2.761005 2.662824 3.078187 10 H 1.083863 2.166946 3.384198 3.865035 2.474934 11 C 1.967494 2.662600 3.011205 2.810662 3.397669 12 H 2.343788 3.432360 3.892528 3.515538 4.180026 13 H 2.357169 2.805089 3.351011 3.521615 3.212345 14 C 2.811040 3.011321 2.662379 1.967036 3.888019 15 H 3.516043 3.892765 3.432306 2.343534 4.853983 16 H 3.521980 3.351184 2.804993 2.356971 4.048314 6 7 8 9 10 6 H 0.000000 7 H 2.474906 0.000000 8 H 3.078155 1.806419 0.000000 9 H 3.835423 3.706378 2.119972 0.000000 10 H 4.280896 4.940663 3.706378 1.806431 0.000000 11 C 3.887858 3.645064 2.915193 2.330642 2.477948 12 H 4.853729 4.349152 3.303787 2.385290 2.595677 13 H 4.048125 4.323020 3.826151 3.070734 2.558618 14 C 3.397334 2.477518 2.330505 2.915385 3.645392 15 H 4.179821 2.595336 2.385378 3.304173 4.349604 16 H 3.212085 2.558439 3.070798 3.826371 4.323296 11 12 13 14 15 11 C 0.000000 12 H 1.085030 0.000000 13 H 1.085486 1.814182 0.000000 14 C 1.446876 2.178171 2.175924 0.000000 15 H 2.178140 2.465345 3.057895 1.085052 0.000000 16 H 2.175889 3.057912 2.457895 1.085507 1.814161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499004 4.0104303 2.5189088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344705230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915993311708E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.27D-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=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054829451 0.014177312 -0.014761013 2 6 -0.004783406 0.011852200 -0.007529141 3 6 -0.004817525 -0.011835834 -0.007527929 4 6 0.054789981 -0.014308531 -0.014768196 5 1 -0.001977160 -0.000924477 0.002427766 6 1 -0.001975724 0.000929939 0.002428619 7 1 0.001000866 -0.000721487 -0.000700536 8 1 -0.003500598 0.001462152 0.001367714 9 1 -0.003507074 -0.001453073 0.001370121 10 1 0.001006762 0.000720094 -0.000701907 11 6 -0.050542365 -0.024414147 0.021331277 12 1 0.002529807 0.001266802 -0.001560121 13 1 0.002452781 0.001249423 -0.000577897 14 6 -0.050480476 0.024530075 0.021338782 15 1 0.002526556 -0.001274391 -0.001560897 16 1 0.002448126 -0.001256056 -0.000576642 ------------------------------------------------------------------- Cartesian Forces: Max 0.054829451 RMS 0.017437686 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530142 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 = 1.04508 # 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 -0.268021 -1.388017 0.492130 2 6 0 -1.243707 -0.678840 -0.293423 3 6 0 -1.241857 0.681993 -0.293396 4 6 0 -0.264215 1.388498 0.492197 5 1 0 -1.855229 -1.236018 -0.999508 6 1 0 -1.851850 1.240868 -0.999455 7 1 0 -0.217313 2.467728 0.392036 8 1 0 -0.105170 1.065386 1.520825 9 1 0 -0.107952 -1.065403 1.520734 10 1 0 -0.223809 -2.467325 0.391772 11 6 0 1.402754 -0.732666 -0.216981 12 1 0 2.062123 -1.230305 0.488290 13 1 0 1.368821 -1.225746 -1.184728 14 6 0 1.404510 0.729295 -0.216934 15 1 0 2.065296 1.225239 0.488239 16 1 0 1.371899 1.222445 -1.184716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439440 0.000000 3 C 2.418749 1.360834 0.000000 4 C 2.776518 2.418779 1.439475 0.000000 5 H 2.183418 1.087641 2.133913 3.412418 0.000000 6 H 3.412385 2.133916 1.087636 2.183439 2.476889 7 H 3.857377 3.379974 2.169875 1.084882 4.282160 8 H 2.665318 2.762261 2.174958 1.089849 3.835524 9 H 1.089829 2.174980 2.762281 2.665321 3.071433 10 H 1.084865 2.169877 3.379952 3.857342 2.472510 11 C 1.929719 2.648112 3.000178 2.789455 3.388239 12 H 2.335479 3.441468 3.896691 3.502856 4.190373 13 H 2.348923 2.814042 3.354039 3.509011 3.229382 14 C 2.789828 3.000291 2.647893 1.929263 3.885971 15 H 3.503354 3.896923 3.441414 2.335228 4.862272 16 H 3.509368 3.354203 2.813940 2.348718 4.061120 6 7 8 9 10 6 H 0.000000 7 H 2.472477 0.000000 8 H 3.071399 1.803692 0.000000 9 H 3.835546 3.710651 2.130791 0.000000 10 H 4.282140 4.935057 3.710644 1.803708 0.000000 11 C 3.885815 3.638412 2.920068 2.326499 2.454655 12 H 4.862023 4.345175 3.321670 2.408809 2.600965 13 H 4.060940 4.317842 3.839525 3.086437 2.561902 14 C 3.387908 2.454242 2.326348 2.920268 3.638725 15 H 4.190168 2.600642 2.408881 3.322061 4.345611 16 H 3.229120 2.561731 3.086479 3.839748 4.318102 11 12 13 14 15 11 C 0.000000 12 H 1.086195 0.000000 13 H 1.086653 1.810989 0.000000 14 C 1.461962 2.183994 2.181762 0.000000 15 H 2.183962 2.455547 3.048151 1.086217 0.000000 16 H 2.181725 3.048171 2.448193 1.086675 1.810963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643584 4.0504316 2.5348903 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670771154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817217394043E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059545766 0.016266339 -0.017603721 2 6 -0.003899333 0.010034847 -0.007433037 3 6 -0.003928071 -0.010020450 -0.007432152 4 6 0.059495276 -0.016406277 -0.017609616 5 1 -0.002221395 -0.001082110 0.002844796 6 1 -0.002219437 0.001088171 0.002845500 7 1 0.001280887 -0.000846116 -0.000862627 8 1 -0.003461136 0.001561044 0.001103910 9 1 -0.003468196 -0.001552144 0.001106325 10 1 0.001287407 0.000844153 -0.000864142 11 6 -0.055873762 -0.024658229 0.023954620 12 1 0.002359606 0.001494645 -0.001639214 13 1 0.002279335 0.001474828 -0.000366320 14 6 -0.055806473 0.024784242 0.023960635 15 1 0.002355655 -0.001501963 -0.001639929 16 1 0.002273872 -0.001480979 -0.000365028 ------------------------------------------------------------------- Cartesian Forces: Max 0.059545766 RMS 0.018979008 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 = 0.000014003 at pt 45 Maximum DWI gradient std dev = 0.003303930 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 = 1.30634 # 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 -0.250514 -1.383123 0.486711 2 6 0 -1.244670 -0.676208 -0.295504 3 6 0 -1.242827 0.679365 -0.295476 4 6 0 -0.246724 1.383564 0.486776 5 1 0 -1.863152 -1.239962 -0.989238 6 1 0 -1.859765 1.244834 -0.989183 7 1 0 -0.212456 2.464689 0.388813 8 1 0 -0.116615 1.070708 1.524303 9 1 0 -0.119422 -1.070695 1.524221 10 1 0 -0.218929 -2.464293 0.388545 11 6 0 1.386173 -0.739633 -0.209822 12 1 0 2.069829 -1.225006 0.482853 13 1 0 1.376098 -1.220494 -1.185765 14 6 0 1.387948 0.736298 -0.209774 15 1 0 2.072987 1.219915 0.482800 16 1 0 1.379156 1.217173 -1.185748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449115 0.000000 3 C 2.418752 1.355575 0.000000 4 C 2.766690 2.418785 1.449150 0.000000 5 H 2.190781 1.087017 2.133056 3.416775 0.000000 6 H 3.416740 2.133058 1.087013 2.190800 2.484799 7 H 3.849245 3.376239 2.171934 1.086095 4.283487 8 H 2.667548 2.763317 2.175569 1.091453 3.835033 9 H 1.091432 2.175592 2.763340 2.667561 3.063775 10 H 1.086077 2.171938 3.376217 3.849211 2.469968 11 C 1.891556 2.633002 2.988735 2.767592 3.378747 12 H 2.325727 3.448611 3.899502 3.488706 4.199477 13 H 2.338694 2.820857 3.355718 3.494576 3.245265 14 C 2.767959 2.988847 2.632787 1.891107 3.883661 15 H 3.489195 3.899729 3.448555 2.325479 4.869403 16 H 3.494923 3.355874 2.820748 2.338484 4.072922 6 7 8 9 10 6 H 0.000000 7 H 2.469929 0.000000 8 H 3.063740 1.800474 0.000000 9 H 3.835058 3.714397 2.141404 0.000000 10 H 4.283469 4.928986 3.714384 1.800494 0.000000 11 C 3.883508 3.630655 2.922824 2.320198 2.430812 12 H 4.869159 4.339529 3.336983 2.429213 2.604446 13 H 4.072751 4.310843 3.849970 3.098877 2.563123 14 C 3.378422 2.430418 2.320035 2.923034 3.630954 15 H 4.199273 2.604140 2.429269 3.337380 4.339949 16 H 3.244999 2.562961 3.098897 3.850195 4.311086 11 12 13 14 15 11 C 0.000000 12 H 1.087552 0.000000 13 H 1.088023 1.807088 0.000000 14 C 1.475933 2.188929 2.186718 0.000000 15 H 2.188897 2.444924 3.037328 1.087576 0.000000 16 H 2.186680 3.037350 2.437668 1.088046 1.807059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807861 4.0932627 2.5515605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263710765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712773866610E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-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 0.061504103 0.017646783 -0.019817889 2 6 -0.002697746 0.007932713 -0.006937502 3 6 -0.002720725 -0.007921184 -0.006936902 4 6 0.061442736 -0.017787955 -0.019821390 5 1 -0.002349647 -0.001189259 0.003165290 6 1 -0.002347307 0.001195598 0.003165821 7 1 0.001544465 -0.000938235 -0.001011569 8 1 -0.003185676 0.001570885 0.000746305 9 1 -0.003192920 -0.001562784 0.000748523 10 1 0.001551379 0.000935748 -0.001013134 11 6 -0.058725218 -0.023549256 0.025568125 12 1 0.001997798 0.001652185 -0.001604930 13 1 0.001922849 0.001633948 -0.000109020 14 6 -0.058654401 0.023678739 0.025571625 15 1 0.001993383 -0.001658718 -0.001605528 16 1 0.001916927 -0.001639207 -0.000107825 ------------------------------------------------------------------- Cartesian Forces: Max 0.061504103 RMS 0.019695673 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475794 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 = 1.56760 # 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 -0.233066 -1.378019 0.480852 2 6 0 -1.245257 -0.674212 -0.297374 3 6 0 -1.243420 0.677372 -0.297346 4 6 0 -0.229294 1.378421 0.480917 5 1 0 -1.871214 -1.244124 -0.978212 6 1 0 -1.867819 1.249017 -0.978156 7 1 0 -0.206855 2.461447 0.385174 8 1 0 -0.126685 1.075874 1.526433 9 1 0 -0.129515 -1.075835 1.526357 10 1 0 -0.213304 -2.461061 0.384900 11 6 0 1.369366 -0.746043 -0.202454 12 1 0 2.075983 -1.219370 0.477759 13 1 0 1.381871 -1.214890 -1.185886 14 6 0 1.371162 0.742745 -0.202405 15 1 0 2.079127 1.214259 0.477704 16 1 0 1.384909 1.211553 -1.185865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457913 0.000000 3 C 2.418893 1.351585 0.000000 4 C 2.756443 2.418929 1.457949 0.000000 5 H 2.197800 1.086353 2.133038 3.420921 0.000000 6 H 3.420884 2.133040 1.086349 2.197818 2.493144 7 H 3.840748 3.372908 2.173298 1.087482 4.284877 8 H 2.669484 2.764105 2.175332 1.093237 3.833930 9 H 1.093215 2.175356 2.764130 2.669508 3.055275 10 H 1.087463 2.173304 3.372886 3.840715 2.467321 11 C 1.853129 2.617332 2.976872 2.745188 3.369161 12 H 2.314495 3.453790 3.900879 3.473159 4.207235 13 H 2.326509 2.825524 3.355936 3.478411 3.259838 14 C 2.745547 2.976984 2.617122 1.852693 3.881047 15 H 3.473636 3.901102 3.453733 2.314253 4.875298 16 H 3.478746 3.356084 2.825407 2.326297 4.083602 6 7 8 9 10 6 H 0.000000 7 H 2.467277 0.000000 8 H 3.055240 1.796862 0.000000 9 H 3.833957 3.717613 2.151711 0.000000 10 H 4.284860 4.922512 3.717594 1.796885 0.000000 11 C 3.880896 3.621847 2.923457 2.311751 2.406474 12 H 4.875059 4.332244 3.349568 2.446300 2.606004 13 H 4.083439 4.302061 3.857461 3.108035 2.562205 14 C 3.368842 2.406101 2.311579 2.923676 3.622131 15 H 4.207032 2.605716 2.446342 3.349971 4.332647 16 H 3.259568 2.562052 3.108035 3.857690 4.302288 11 12 13 14 15 11 C 0.000000 12 H 1.089052 0.000000 13 H 1.089547 1.802644 0.000000 14 C 1.488790 2.193010 2.190818 0.000000 15 H 2.192980 2.433631 3.025634 1.089076 0.000000 16 H 2.190781 3.025660 2.426444 1.089570 1.802611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992208 4.1388801 2.5689195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125226018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606458829486E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061395456 0.018334488 -0.021371109 2 6 -0.001423788 0.006017068 -0.006255434 3 6 -0.001441909 -0.006008653 -0.006255093 4 6 0.061323807 -0.018471295 -0.021371266 5 1 -0.002389180 -0.001251180 0.003404216 6 1 -0.002386621 0.001257550 0.003404546 7 1 0.001770585 -0.000992668 -0.001142766 8 1 -0.002777207 0.001522874 0.000371420 9 1 -0.002784274 -0.001515881 0.000373286 10 1 0.001777702 0.000989756 -0.001144341 11 6 -0.059588521 -0.021680236 0.026336985 12 1 0.001545750 0.001742618 -0.001487416 13 1 0.001479074 0.001731821 0.000143348 14 6 -0.059515042 0.021807896 0.026337170 15 1 0.001541138 -0.001748129 -0.001487864 16 1 0.001473030 -0.001736030 0.000144318 ------------------------------------------------------------------- Cartesian Forces: Max 0.061395456 RMS 0.019788398 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= -0.0038881231 Current lowest Hessian eigenvalue = 0.0003117258 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967220 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 = 1.82886 # 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 -0.215718 -1.372761 0.474585 2 6 0 -1.245490 -0.672704 -0.299054 3 6 0 -1.243658 0.675866 -0.299026 4 6 0 -0.211968 1.373125 0.474651 5 1 0 -1.879375 -1.248473 -0.966391 6 1 0 -1.875972 1.253388 -0.966334 7 1 0 -0.200515 2.458049 0.381086 8 1 0 -0.135347 1.080873 1.527315 9 1 0 -0.138201 -1.080813 1.527245 10 1 0 -0.206940 -2.457673 0.380806 11 6 0 1.352390 -0.751917 -0.194900 12 1 0 2.080592 -1.213464 0.473103 13 1 0 1.386137 -1.208980 -1.185179 14 6 0 1.354207 0.748655 -0.194852 15 1 0 2.083720 1.208335 0.473047 16 1 0 1.389155 1.205630 -1.185155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465957 0.000000 3 C 2.419092 1.348571 0.000000 4 C 2.745888 2.419132 1.465991 0.000000 5 H 2.204454 1.085661 2.133681 3.424854 0.000000 6 H 3.424814 2.133682 1.085658 2.204469 2.501864 7 H 3.831982 3.369893 2.174139 1.089012 4.286324 8 H 2.671146 2.764611 2.174374 1.095163 3.832239 9 H 1.095141 2.174399 2.764638 2.671181 3.045984 10 H 1.088993 2.174146 3.369870 3.831951 2.464578 11 C 1.814558 2.601174 2.964603 2.722373 3.359475 12 H 2.301829 3.457090 3.900819 3.456338 4.213634 13 H 2.312484 2.828121 3.354658 3.460670 3.273072 14 C 2.722722 2.964716 2.600971 1.814139 3.878124 15 H 3.456801 3.901037 3.457031 2.301596 4.879960 16 H 3.460991 3.354798 2.827999 2.312273 4.093137 6 7 8 9 10 6 H 0.000000 7 H 2.464529 0.000000 8 H 3.045951 1.792959 0.000000 9 H 3.832268 3.720365 2.161689 0.000000 10 H 4.286308 4.915727 3.720339 1.792984 0.000000 11 C 3.877974 3.612085 2.922072 2.301264 2.381712 12 H 4.879727 4.323416 3.359424 2.460051 2.605644 13 H 4.092982 4.291591 3.862119 3.114045 2.559187 14 C 3.359166 2.381364 2.301086 2.922302 3.612354 15 H 4.213431 2.605374 2.460079 3.359831 4.323800 16 H 3.272799 2.559045 3.114027 3.862350 4.291800 11 12 13 14 15 11 C 0.000000 12 H 1.090656 0.000000 13 H 1.091191 1.797828 0.000000 14 C 1.500573 2.196294 2.194106 0.000000 15 H 2.196266 2.421801 3.013261 1.090680 0.000000 16 H 2.194071 3.013291 2.414612 1.091214 1.797793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195994 4.1871614 2.5869214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247121529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501223162936E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059593134 0.018341049 -0.022236817 2 6 -0.000212154 0.004444222 -0.005499215 3 6 -0.000226788 -0.004438765 -0.005499120 4 6 0.059512215 -0.018469026 -0.022232868 5 1 -0.002360552 -0.001272849 0.003570303 6 1 -0.002357924 0.001279046 0.003570425 7 1 0.001943710 -0.001006258 -0.001253226 8 1 -0.002308131 0.001441351 0.000024942 9 1 -0.002314722 -0.001435581 0.000026328 10 1 0.001950855 0.001003078 -0.001254780 11 6 -0.058730958 -0.019373685 0.026345060 12 1 0.001072739 0.001772083 -0.001312140 13 1 0.001015785 0.001775829 0.000360758 14 6 -0.058655333 0.019495077 0.026341376 15 1 0.001068197 -0.001776548 -0.001312449 16 1 0.001009926 -0.001779025 0.000361424 ------------------------------------------------------------------- Cartesian Forces: Max 0.059593134 RMS 0.019354464 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660625 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # 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 -0.198507 -1.367410 0.467942 2 6 0 -1.245389 -0.671560 -0.300564 3 6 0 -1.243561 0.674723 -0.300537 4 6 0 -0.194782 1.367738 0.468010 5 1 0 -1.887637 -1.252995 -0.953688 6 1 0 -1.884224 1.257931 -0.953631 7 1 0 -0.193447 2.454551 0.376500 8 1 0 -0.142636 1.085740 1.527071 9 1 0 -0.145511 -1.085662 1.527006 10 1 0 -0.199847 -2.454186 0.376216 11 6 0 1.335296 -0.757276 -0.187180 12 1 0 2.083716 -1.207331 0.468957 13 1 0 1.388955 -1.202780 -1.183747 14 6 0 1.337135 0.754048 -0.187133 15 1 0 2.086829 1.202187 0.468900 16 1 0 1.391953 1.199420 -1.183721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473355 0.000000 3 C 2.419299 1.346284 0.000000 4 C 2.735151 2.419342 1.473387 0.000000 5 H 2.210720 1.084951 2.134839 3.428589 0.000000 6 H 3.428547 2.134840 1.084948 2.210732 2.510928 7 H 3.823058 3.367130 2.174604 1.090660 4.287840 8 H 2.672606 2.764855 2.172814 1.097202 3.829997 9 H 1.097181 2.172838 2.764883 2.672652 3.035925 10 H 1.090640 2.174614 3.367106 3.823029 2.461735 11 C 1.775950 2.584596 2.951944 2.699276 3.349712 12 H 2.287831 3.458635 3.899362 3.438391 4.218726 13 H 2.296784 2.828777 3.351898 3.441523 3.285043 14 C 2.699612 2.952060 2.584404 1.775555 3.874917 15 H 3.438836 3.899575 3.458576 2.287609 4.883447 16 H 3.441828 3.352031 2.828650 2.296579 4.101582 6 7 8 9 10 6 H 0.000000 7 H 2.461681 0.000000 8 H 3.035895 1.788864 0.000000 9 H 3.830027 3.722776 2.171404 0.000000 10 H 4.287824 4.908741 3.722743 1.788890 0.000000 11 C 3.874766 3.601475 2.918843 2.288898 2.356604 12 H 4.883219 4.313166 3.366663 2.470572 2.603442 13 H 4.101433 4.279537 3.864146 3.117127 2.554172 14 C 3.349414 2.356284 2.288719 2.919082 3.601728 15 H 4.218526 2.603193 2.470587 3.367073 4.313530 16 H 3.284769 2.554044 3.117095 3.864381 4.279728 11 12 13 14 15 11 C 0.000000 12 H 1.092336 0.000000 13 H 1.092932 1.792803 0.000000 14 C 1.511325 2.198828 2.196611 0.000000 15 H 2.198804 2.409520 3.000356 1.092359 0.000000 16 H 2.196581 3.000389 2.402202 1.092955 1.792768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418045 4.2379595 2.6054946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616432528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399653930535E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056259208 0.017663195 -0.022380768 2 6 0.000862756 0.003219404 -0.004722070 3 6 0.000850244 -0.003216539 -0.004722174 4 6 0.056170618 -0.017778502 -0.022372215 5 1 -0.002278211 -0.001257624 0.003666310 6 1 -0.002275675 0.001263485 0.003666217 7 1 0.002052259 -0.000976733 -0.001340849 8 1 -0.001828618 0.001344678 -0.000266590 9 1 -0.001834497 -0.001340100 -0.000265759 10 1 0.002059264 0.000973456 -0.001342363 11 6 -0.056257939 -0.016784621 0.025617153 12 1 0.000625335 0.001746788 -0.001099522 13 1 0.000580220 0.001772605 0.000526352 14 6 -0.056180865 0.016895761 0.025609330 15 1 0.000621104 -0.001750310 -0.001099710 16 1 0.000574797 -0.001774942 0.000526657 ------------------------------------------------------------------- Cartesian Forces: Max 0.056259208 RMS 0.018427032 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 = 0.001488929 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 = 2.35142 # 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 -0.181468 -1.362036 0.460943 2 6 0 -1.244969 -0.670684 -0.301926 3 6 0 -1.243144 0.673847 -0.301898 4 6 0 -0.177772 1.362329 0.461014 5 1 0 -1.896048 -1.257692 -0.939948 6 1 0 -1.892626 1.262650 -0.939892 7 1 0 -0.185652 2.451015 0.371336 8 1 0 -0.148631 1.090557 1.525823 9 1 0 -0.151526 -1.090464 1.525760 10 1 0 -0.192027 -2.450662 0.371046 11 6 0 1.318128 -0.762131 -0.179306 12 1 0 2.085448 -1.200985 0.465376 13 1 0 1.390421 -1.196268 -1.181697 14 6 0 1.319992 0.758936 -0.179263 15 1 0 2.088546 1.195830 0.465318 16 1 0 1.393400 1.192901 -1.181671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480193 0.000000 3 C 2.419484 1.344532 0.000000 4 C 2.724367 2.419530 1.480223 0.000000 5 H 2.216567 1.084230 2.136406 3.432153 0.000000 6 H 3.432109 2.136407 1.084228 2.216573 2.520344 7 H 3.814105 3.364585 2.174824 1.092401 4.289455 8 H 2.673997 2.764886 2.170754 1.099330 3.827240 9 H 1.099310 2.170776 2.764915 2.674054 3.025068 10 H 1.092383 2.174834 3.364559 3.814079 2.458774 11 C 1.737410 2.567658 2.938908 2.676015 3.339923 12 H 2.272634 3.458562 3.896567 3.419468 4.222613 13 H 2.279601 2.827635 3.347693 3.421133 3.295921 14 C 2.676335 2.939028 2.567479 1.737047 3.871478 15 H 3.419891 3.896775 3.458504 2.272430 4.885850 16 H 3.421417 3.347819 2.827505 2.279408 4.109052 6 7 8 9 10 6 H 0.000000 7 H 2.458716 0.000000 8 H 3.025043 1.784672 0.000000 9 H 3.827271 3.725041 2.181023 0.000000 10 H 4.289438 4.901681 3.725000 1.784698 0.000000 11 C 3.871326 3.590107 2.913984 2.274849 2.331221 12 H 4.885626 4.301609 3.371472 2.478040 2.599515 13 H 4.108910 4.265980 3.863795 3.117550 2.547284 14 C 3.339640 2.330934 2.274674 2.914232 3.590343 15 H 4.222417 2.599288 2.478046 3.371883 4.301953 16 H 3.295647 2.547173 3.117508 3.864031 4.266153 11 12 13 14 15 11 C 0.000000 12 H 1.094069 0.000000 13 H 1.094755 1.787718 0.000000 14 C 1.521069 2.200631 2.198331 0.000000 15 H 2.200612 2.396817 2.987000 1.094091 0.000000 16 H 2.198306 2.987036 2.389171 1.094777 1.787683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656932 4.2911344 2.6245510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218647719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304269995885E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-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 0.051420213 0.016277757 -0.021754756 2 6 0.001753831 0.002290039 -0.003944112 3 6 0.001742255 -0.002289262 -0.003944339 4 6 0.051326488 -0.016376961 -0.021741507 5 1 -0.002151773 -0.001206504 0.003689224 6 1 -0.002149497 0.001211893 0.003688915 7 1 0.002086705 -0.000901873 -0.001403869 8 1 -0.001373793 0.001246664 -0.000487977 9 1 -0.001378792 -0.001243155 -0.000487729 10 1 0.002093397 0.000898671 -0.001405327 11 6 -0.052159752 -0.013972864 0.024136113 12 1 0.000235381 0.001671131 -0.000865346 13 1 0.000205554 0.001726238 0.000630965 14 6 -0.052082624 0.014070070 0.024124292 15 1 0.000231658 -0.001673898 -0.000865434 16 1 0.000200750 -0.001727947 0.000630888 ------------------------------------------------------------------- Cartesian Forces: Max 0.052159752 RMS 0.016999618 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 = 0.001431156 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61270 # 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 -0.164645 -1.356723 0.453592 2 6 0 -1.244232 -0.670001 -0.303153 3 6 0 -1.242412 0.673165 -0.303125 4 6 0 -0.160982 1.356985 0.453668 5 1 0 -1.904725 -1.262589 -0.924900 6 1 0 -1.901293 1.267568 -0.924846 7 1 0 -0.177095 2.447521 0.365441 8 1 0 -0.153447 1.095478 1.523677 9 1 0 -0.156361 -1.095372 1.523614 10 1 0 -0.183442 -2.447181 0.365145 11 6 0 1.300933 -0.766469 -0.171283 12 1 0 2.085889 -1.194407 0.462417 13 1 0 1.390652 -1.189373 -1.179128 14 6 0 1.302823 0.763305 -0.171245 15 1 0 2.088973 1.189240 0.462359 16 1 0 1.393613 1.186000 -1.179102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486526 0.000000 3 C 2.419638 1.343167 0.000000 4 C 2.713711 2.419686 1.486552 0.000000 5 H 2.221932 1.083504 2.138318 3.435587 0.000000 6 H 3.435541 2.138318 1.083502 2.221932 2.530159 7 H 3.805286 3.362253 2.174907 1.094218 4.291224 8 H 2.675537 2.764785 2.168271 1.101527 3.824001 9 H 1.101508 2.168290 2.764816 2.675605 3.013297 10 H 1.094201 2.174917 3.362225 3.805262 2.455664 11 C 1.699055 2.550404 2.925496 2.652700 3.330212 12 H 2.256397 3.456994 3.892488 3.399722 4.225434 13 H 2.261134 2.824835 3.342072 3.399637 3.305979 14 C 2.652999 2.925621 2.550243 1.698734 3.867894 15 H 3.400118 3.892691 3.456939 2.256216 4.887287 16 H 3.399897 3.342193 2.824705 2.260960 4.115730 6 7 8 9 10 6 H 0.000000 7 H 2.455604 0.000000 8 H 3.013278 1.780475 0.000000 9 H 3.824033 3.727450 2.190852 0.000000 10 H 4.291206 4.894706 3.727403 1.780498 0.000000 11 C 3.867740 3.578040 2.907741 2.259328 2.305628 12 H 4.887069 4.288839 3.374089 2.482667 2.593988 13 H 4.115595 4.250943 3.861339 3.115590 2.538628 14 C 3.329949 2.305379 2.259164 2.907997 3.578257 15 H 4.225245 2.593786 2.482667 3.374499 4.289159 16 H 3.305708 2.538537 3.115542 3.861574 4.251094 11 12 13 14 15 11 C 0.000000 12 H 1.095839 0.000000 13 H 1.096653 1.782708 0.000000 14 C 1.529775 2.201671 2.199203 0.000000 15 H 2.201660 2.383649 2.973202 1.095858 0.000000 16 H 2.199187 2.973242 2.375374 1.096673 1.782675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911112 4.3465730 2.6439841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039293063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217700126932E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.045018191 0.014141859 -0.020296140 2 6 0.002419969 0.001589723 -0.003165775 3 6 0.002408350 -0.001590392 -0.003166018 4 6 0.044923326 -0.014221959 -0.020278741 5 1 -0.001986584 -0.001117054 0.003629364 6 1 -0.001984741 0.001121843 0.003628861 7 1 0.002037416 -0.000779133 -0.001440303 8 1 -0.000968904 0.001157954 -0.000630083 9 1 -0.000972930 -0.001155334 -0.000630400 10 1 0.002043584 0.000776183 -0.001441672 11 6 -0.046344329 -0.010950731 0.021855066 12 1 -0.000074320 0.001546323 -0.000621669 13 1 -0.000083873 0.001636739 0.000669808 14 6 -0.046269827 0.011030652 0.021840010 15 1 -0.000077391 -0.001548579 -0.000621690 16 1 -0.000087936 -0.001638096 0.000669383 ------------------------------------------------------------------- Cartesian Forces: Max 0.046344329 RMS 0.015041236 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 = 0.001509108 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87399 # 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 -0.148107 -1.351601 0.445863 2 6 0 -1.243165 -0.669459 -0.304253 3 6 0 -1.241349 0.672622 -0.304225 4 6 0 -0.144481 1.351835 0.445947 5 1 0 -1.913899 -1.267736 -0.908067 6 1 0 -1.910460 1.272737 -0.908016 7 1 0 -0.167672 2.444186 0.358525 8 1 0 -0.157232 1.100783 1.520711 9 1 0 -0.160163 -1.100665 1.520646 10 1 0 -0.173992 -2.443859 0.358223 11 6 0 1.283768 -0.770230 -0.163100 12 1 0 2.085138 -1.187528 0.460161 13 1 0 1.389776 -1.181951 -1.176126 14 6 0 1.285687 0.767094 -0.163068 15 1 0 2.088209 1.182351 0.460103 16 1 0 1.392720 1.178571 -1.176103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492362 0.000000 3 C 2.419771 1.342082 0.000000 4 C 2.703439 2.419821 1.492383 0.000000 5 H 2.226698 1.082780 2.140546 3.438946 0.000000 6 H 3.438899 2.140546 1.082779 2.226691 2.540475 7 H 3.796842 3.360170 2.174962 1.096088 4.293242 8 H 2.677605 2.764687 2.165415 1.103769 3.820304 9 H 1.103754 2.165430 2.764718 2.677682 3.000358 10 H 1.096074 2.174971 3.360140 3.796822 2.452352 11 C 1.661052 2.532877 2.911692 2.629447 3.320777 12 H 2.239309 3.454030 3.887153 3.379315 4.227384 13 H 2.241587 2.820494 3.335037 3.377150 3.315643 14 C 2.629721 2.911822 2.532738 1.660784 3.864312 15 H 3.379678 3.887350 3.453980 2.239158 4.887912 16 H 3.377380 3.335150 2.820368 2.241440 4.121892 6 7 8 9 10 6 H 0.000000 7 H 2.452290 0.000000 8 H 3.000348 1.776377 0.000000 9 H 3.820337 3.730489 2.201450 0.000000 10 H 4.293223 4.888048 3.730435 1.776397 0.000000 11 C 3.864156 3.565282 2.900412 2.242571 2.279885 12 H 4.887700 4.274906 3.374811 2.484663 2.586972 13 H 4.121764 4.234344 3.857076 3.111511 2.528242 14 C 3.320539 2.279682 2.242426 2.900672 3.565477 15 H 4.227206 2.586802 2.484663 3.375217 4.275199 16 H 3.315379 2.528179 3.111464 3.857308 4.234471 11 12 13 14 15 11 C 0.000000 12 H 1.097628 0.000000 13 H 1.098623 1.777919 0.000000 14 C 1.537325 2.201836 2.199068 0.000000 15 H 2.201835 2.369881 2.958881 1.097644 0.000000 16 H 2.199062 2.958924 2.360524 1.098640 1.777889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178791 4.4041932 2.6636435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063090539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142781787435E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036956567 0.011199849 -0.017933051 2 6 0.002808660 0.001055657 -0.002372543 3 6 0.002796313 -0.001056990 -0.002372640 4 6 0.036866723 -0.011258482 -0.017913003 5 1 -0.001783283 -0.000981618 0.003467246 6 1 -0.001782063 0.000985699 0.003466589 7 1 0.001891909 -0.000605832 -0.001447168 8 1 -0.000633080 0.001087276 -0.000687006 9 1 -0.000636128 -0.001085315 -0.000687797 10 1 0.001897291 0.000603285 -0.001448395 11 6 -0.038668384 -0.007723966 0.018709729 12 1 -0.000285874 0.001368771 -0.000378065 13 1 -0.000268017 0.001498060 0.000640869 14 6 -0.038601129 0.007783728 0.018693095 15 1 -0.000288220 -0.001370770 -0.000378040 16 1 -0.000271287 -0.001499349 0.000640181 ------------------------------------------------------------------- Cartesian Forces: Max 0.038668384 RMS 0.012510019 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 = 0.001813766 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13526 # 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 -0.131988 -1.346912 0.437667 2 6 0 -1.241725 -0.669019 -0.305209 3 6 0 -1.239916 0.672181 -0.305181 4 6 0 -0.128405 1.347122 0.437761 5 1 0 -1.924046 -1.273207 -0.888547 6 1 0 -1.920602 1.278231 -0.888499 7 1 0 -0.157158 2.441217 0.349978 8 1 0 -0.160188 1.107040 1.516949 9 1 0 -0.163134 -1.106913 1.516879 10 1 0 -0.163449 -2.440904 0.349669 11 6 0 1.266746 -0.773262 -0.154721 12 1 0 2.083272 -1.180217 0.458782 13 1 0 1.387958 -1.173737 -1.172762 14 6 0 1.268695 0.770151 -0.154697 15 1 0 2.086331 1.175028 0.458724 16 1 0 1.390884 1.170349 -1.172743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497638 0.000000 3 C 2.419930 1.341201 0.000000 4 C 2.694036 2.419981 1.497653 0.000000 5 H 2.230638 1.082077 2.143102 3.442317 0.000000 6 H 3.442271 2.143101 1.082077 2.230624 2.551441 7 H 3.789227 3.358440 2.175106 1.097987 4.295671 8 H 2.680956 2.764845 2.162191 1.106027 3.816174 9 H 1.106015 2.162201 2.764875 2.681042 2.985723 10 H 1.097976 2.175114 3.358408 3.789212 2.448754 11 C 1.623717 2.515142 2.897464 2.606436 3.312039 12 H 2.221623 3.449726 3.880541 3.358482 4.228775 13 H 2.221195 2.814715 3.326534 3.353784 3.325664 14 C 2.606677 2.897598 2.515029 1.623512 3.861016 15 H 3.358805 3.880730 3.449685 2.221512 4.887957 16 H 3.353977 3.326638 2.814595 2.221084 4.128014 6 7 8 9 10 6 H 0.000000 7 H 2.448693 0.000000 8 H 2.985723 1.772528 0.000000 9 H 3.816208 3.735093 2.213955 0.000000 10 H 4.295650 4.882125 3.735031 1.772544 0.000000 11 C 3.860860 3.551774 2.892431 2.224888 2.254084 12 H 4.887754 4.259830 3.374074 2.484207 2.578564 13 H 4.127895 4.215924 3.851395 3.105563 2.516023 14 C 3.311832 2.253934 2.224770 2.892693 3.551942 15 H 4.228614 2.578431 2.484213 3.374469 4.260090 16 H 3.325413 2.515994 3.105524 3.851618 4.216021 11 12 13 14 15 11 C 0.000000 12 H 1.099415 0.000000 13 H 1.100672 1.773539 0.000000 14 C 1.543414 2.200870 2.197584 0.000000 15 H 2.200879 2.355248 2.943836 1.099427 0.000000 16 H 2.197590 2.943881 2.344087 1.100685 1.773515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457054 4.4639040 2.6832407 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266464587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825561429795E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027176463 0.007407595 -0.014603861 2 6 0.002831934 0.000633112 -0.001532057 3 6 0.002818582 -0.000634113 -0.001531787 4 6 0.027100767 -0.007443593 -0.014584038 5 1 -0.001534619 -0.000783362 0.003165733 6 1 -0.001534231 0.000786633 0.003165010 7 1 0.001630655 -0.000380747 -0.001418937 8 1 -0.000381912 0.001042469 -0.000655211 9 1 -0.000384093 -0.001040916 -0.000656294 10 1 0.001634893 0.000378726 -0.001419927 11 6 -0.028993872 -0.004353432 0.014641958 12 1 -0.000383399 0.001127520 -0.000143587 13 1 -0.000326307 0.001294364 0.000545345 14 6 -0.028941007 0.004391060 0.014626618 15 1 -0.000385043 -0.001129478 -0.000143530 16 1 -0.000328811 -0.001295838 0.000544566 ------------------------------------------------------------------- Cartesian Forces: Max 0.028993872 RMS 0.009378060 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 = 0.002626298 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 = 3.39648 # 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 -0.116648 -1.343257 0.428750 2 6 0 -1.239837 -0.668659 -0.305914 3 6 0 -1.238038 0.671821 -0.305886 4 6 0 -0.113110 1.343450 0.428857 5 1 0 -1.936272 -1.279051 -0.864435 6 1 0 -1.932827 1.284100 -0.864393 7 1 0 -0.145091 2.439118 0.338265 8 1 0 -0.162669 1.115694 1.512302 9 1 0 -0.165631 -1.115554 1.512224 10 1 0 -0.151352 -2.438818 0.337949 11 6 0 1.250201 -0.775202 -0.146058 12 1 0 2.080343 -1.172266 0.458734 13 1 0 1.385536 -1.164233 -1.169060 14 6 0 1.252181 0.772109 -0.146043 15 1 0 2.083392 1.167060 0.458677 16 1 0 1.388445 1.160831 -1.169047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502122 0.000000 3 C 2.420278 1.340481 0.000000 4 C 2.686710 2.420327 1.502130 0.000000 5 H 2.233267 1.081456 2.146022 3.445873 0.000000 6 H 3.445828 2.146020 1.081457 2.233247 2.563153 7 H 3.783564 3.357337 2.175500 1.099872 4.298790 8 H 2.687498 2.765884 2.158529 1.108233 3.811739 9 H 1.108226 2.158532 2.765915 2.687591 2.968233 10 H 1.099865 2.175505 3.357303 3.783554 2.444734 11 C 1.587881 2.497438 2.882838 2.584150 3.305078 12 H 2.203839 3.444112 3.872590 3.337807 4.230293 13 H 2.200364 2.807704 3.316520 3.329828 3.337722 14 C 2.584348 2.882972 2.497358 1.587753 3.858702 15 H 3.338078 3.872766 3.444084 2.203775 4.887922 16 H 3.329973 3.316610 2.807596 2.200299 4.135162 6 7 8 9 10 6 H 0.000000 7 H 2.444679 0.000000 8 H 2.968248 1.769215 0.000000 9 H 3.811775 3.743567 2.231250 0.000000 10 H 4.298767 4.877940 3.743500 1.769224 0.000000 11 C 3.858549 3.537409 2.884761 2.206880 2.228505 12 H 4.887734 4.243721 3.372813 2.481422 2.568893 13 H 4.135057 4.195114 3.845089 3.098027 2.501533 14 C 3.304912 2.228417 2.206799 2.885015 3.537543 15 H 4.230157 2.568807 2.481442 3.373187 4.243938 16 H 3.337494 2.501548 3.098003 3.845295 4.195175 11 12 13 14 15 11 C 0.000000 12 H 1.101167 0.000000 13 H 1.102812 1.769897 0.000000 14 C 1.547313 2.198228 2.194030 0.000000 15 H 2.198248 2.339328 2.927705 1.101174 0.000000 16 H 2.194047 2.927753 2.325066 1.102819 1.769880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737364 4.5252724 2.7019280 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576762442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399994640517E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015889887 0.002829996 -0.010334461 2 6 0.002314169 0.000275074 -0.000580325 3 6 0.002300314 -0.000274400 -0.000579380 4 6 0.015840585 -0.002844534 -0.010319444 5 1 -0.001213060 -0.000486919 0.002650680 6 1 -0.001213721 0.000489292 0.002650077 7 1 0.001219961 -0.000111855 -0.001343264 8 1 -0.000227344 0.001030025 -0.000537446 9 1 -0.000228939 -0.001028627 -0.000538512 10 1 0.001222552 0.000110449 -0.001343851 11 6 -0.017381822 -0.001116581 0.009680888 12 1 -0.000352131 0.000800274 0.000069216 13 1 -0.000231361 0.000992060 0.000393036 14 6 -0.017352653 0.001131833 0.009671020 15 1 -0.000353232 -0.000802240 0.000069321 16 1 -0.000233203 -0.000993847 0.000392445 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381822 RMS 0.005715684 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 = 0.005016288 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 = 3.65742 # 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 -0.103551 -1.342830 0.418323 2 6 0 -1.237583 -0.668386 -0.305733 3 6 0 -1.235801 0.671551 -0.305703 4 6 0 -0.100055 1.343015 0.418445 5 1 0 -1.953621 -1.284622 -0.831536 6 1 0 -1.950192 1.289705 -0.831499 7 1 0 -0.130932 2.439651 0.318291 8 1 0 -0.165612 1.131813 1.506337 9 1 0 -0.168597 -1.131650 1.506247 10 1 0 -0.137171 -2.439365 0.317971 11 6 0 1.235826 -0.775186 -0.137001 12 1 0 2.076482 -1.163708 0.461657 13 1 0 1.384172 -1.152771 -1.164832 14 6 0 1.237826 0.772099 -0.136993 15 1 0 2.079517 1.158473 0.461602 16 1 0 1.387058 1.149340 -1.164825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505046 0.000000 3 C 2.421557 1.339938 0.000000 4 C 2.685848 2.421598 1.505050 0.000000 5 H 2.233450 1.081169 2.149041 3.450020 0.000000 6 H 3.449983 2.149037 1.081170 2.233430 2.574329 7 H 3.783903 3.357674 2.176300 1.101633 4.302848 8 H 2.703975 2.770097 2.154214 1.110141 3.808121 9 H 1.110138 2.154210 2.770131 2.704068 2.945326 10 H 1.101631 2.176300 3.357642 3.783897 2.440141 11 C 1.557092 2.481457 2.868876 2.565126 3.303707 12 H 2.187808 3.437624 3.863708 3.320066 4.234230 13 H 2.180784 2.801121 3.306132 3.307362 3.356982 14 C 2.565267 2.868993 2.481412 1.557043 3.859770 15 H 3.320267 3.863854 3.437614 2.187796 4.889491 16 H 3.307444 3.306192 2.801029 2.180770 4.146732 6 7 8 9 10 6 H 0.000000 7 H 2.440102 0.000000 8 H 2.945358 1.767229 0.000000 9 H 3.808163 3.763888 2.263465 0.000000 10 H 4.302824 4.879021 3.763820 1.767231 0.000000 11 C 3.859639 3.522853 2.881186 2.190830 2.204907 12 H 4.889334 4.228171 3.374575 2.476404 2.558947 13 H 4.146659 4.171413 3.841392 3.089693 2.483649 14 C 3.303591 2.204884 2.190792 2.881411 3.522941 15 H 4.234133 2.558914 2.476446 3.374902 4.228331 16 H 3.356791 2.483713 3.089692 3.841563 4.171422 11 12 13 14 15 11 C 0.000000 12 H 1.102743 0.000000 13 H 1.104995 1.767733 0.000000 14 C 1.547286 2.192960 2.187005 0.000000 15 H 2.192983 2.322183 2.910437 1.102744 0.000000 16 H 2.187028 2.910488 2.302113 1.104997 1.767724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973005 4.5841804 2.7155735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562513384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165379398859E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004777435 -0.001783620 -0.005696254 2 6 0.000908805 -0.000044077 0.000584297 3 6 0.000896894 0.000048129 0.000586239 4 6 0.004764514 0.001784159 -0.005691085 5 1 -0.000730322 -0.000036936 0.001785446 6 1 -0.000732081 0.000038277 0.001785364 7 1 0.000623165 0.000131816 -0.001187183 8 1 -0.000157585 0.001036819 -0.000374445 9 1 -0.000159139 -0.001035434 -0.000375063 10 1 0.000623610 -0.000132546 -0.001187090 11 6 -0.005259181 0.000923172 0.004421822 12 1 -0.000193570 0.000367530 0.000234873 13 1 0.000045891 0.000539426 0.000228504 14 6 -0.005258589 -0.000926331 0.004421038 15 1 -0.000194430 -0.000369075 0.000235096 16 1 0.000044584 -0.000541306 0.000228441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696254 RMS 0.002188371 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014485489 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91533 # 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 -0.098023 -1.350907 0.405955 2 6 0 -1.237326 -0.668250 -0.301980 3 6 0 -1.235571 0.671430 -0.301943 4 6 0 -0.094534 1.351099 0.406081 5 1 0 -1.976390 -1.284878 -0.794975 6 1 0 -1.973010 1.290013 -0.794926 7 1 0 -0.119858 2.446653 0.281487 8 1 0 -0.169752 1.165527 1.498733 9 1 0 -0.172794 -1.165322 1.498633 10 1 0 -0.126111 -2.446375 0.281182 11 6 0 1.231060 -0.773452 -0.129039 12 1 0 2.073051 -1.158134 0.471678 13 1 0 1.391669 -1.143280 -1.159334 14 6 0 1.233049 0.770345 -0.129028 15 1 0 2.076062 1.152866 0.471634 16 1 0 1.394524 1.139793 -1.159324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505059 0.000000 3 C 2.425898 1.339681 0.000000 4 C 2.702008 2.425921 1.505063 0.000000 5 H 2.230438 1.081430 2.149193 3.454315 0.000000 6 H 3.454294 2.149191 1.081431 2.230431 2.574893 7 H 3.799663 3.360326 2.176379 1.102908 4.304626 8 H 2.744403 2.782987 2.150009 1.110847 3.811761 9 H 1.110846 2.150004 2.783025 2.744479 2.920255 10 H 1.102908 2.176374 3.360304 3.799658 2.435308 11 C 1.544712 2.476672 2.863887 2.560717 3.315533 12 H 2.180606 3.434695 3.859116 3.316471 4.244814 13 H 2.170811 2.805766 3.306158 3.298674 3.390668 14 C 2.560795 2.863951 2.476645 1.544699 3.868840 15 H 3.316601 3.859207 3.434693 2.180615 4.895841 16 H 3.298694 3.306160 2.805685 2.170815 4.168314 6 7 8 9 10 6 H 0.000000 7 H 2.435294 0.000000 8 H 2.920293 1.767898 0.000000 9 H 3.811805 3.811904 2.330850 0.000000 10 H 4.304607 4.893032 3.811846 1.767898 0.000000 11 C 3.868766 3.516047 2.893364 2.184876 2.192912 12 H 4.895745 4.223685 3.388865 2.469515 2.555810 13 H 4.168306 4.153107 3.851486 3.084286 2.465116 14 C 3.315462 2.192918 2.184862 2.893523 3.516088 15 H 4.244758 2.555798 2.469569 3.389111 4.223787 16 H 3.390522 2.465192 3.084297 3.851594 4.153070 11 12 13 14 15 11 C 0.000000 12 H 1.103536 0.000000 13 H 1.106379 1.767683 0.000000 14 C 1.543798 2.187575 2.179140 0.000000 15 H 2.187587 2.311002 2.898403 1.103535 0.000000 16 H 2.179154 2.898454 2.283075 1.106379 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963073 4.6134953 2.7083449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163934952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586740407414E-03 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000437104 -0.003135446 -0.003415630 2 6 -0.000617800 -0.000144000 0.001529982 3 6 -0.000624319 0.000149854 0.001532334 4 6 0.000440752 0.003137940 -0.003415796 5 1 -0.000259013 0.000240108 0.000835194 6 1 -0.000260546 -0.000239715 0.000835843 7 1 0.000154957 0.000054852 -0.000940410 8 1 -0.000067778 0.000933009 -0.000337039 9 1 -0.000069618 -0.000931929 -0.000337020 10 1 0.000154604 -0.000055208 -0.000939837 11 6 0.000132586 0.000302596 0.001842653 12 1 -0.000075636 0.000070037 0.000304228 13 1 0.000302288 0.000148925 0.000177918 14 6 0.000127078 -0.000310113 0.001844927 15 1 -0.000076269 -0.000070565 0.000304540 16 1 0.000301611 -0.000150346 0.000178113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415796 RMS 0.001135250 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029669808 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 = 4.16569 # 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 -0.096811 -1.361704 0.393515 2 6 0 -1.240128 -0.668124 -0.295377 3 6 0 -1.238392 0.671322 -0.295332 4 6 0 -0.093307 1.361902 0.393640 5 1 0 -1.993927 -1.280911 -0.770891 6 1 0 -1.990596 1.286090 -0.770818 7 1 0 -0.115469 2.454626 0.240797 8 1 0 -0.171860 1.203920 1.490370 9 1 0 -0.174982 -1.203677 1.490265 10 1 0 -0.121751 -2.454347 0.240518 11 6 0 1.232876 -0.772963 -0.122904 12 1 0 2.070041 -1.155990 0.486258 13 1 0 1.407443 -1.139371 -1.152598 14 6 0 1.234851 0.769830 -0.122887 15 1 0 2.073031 1.150708 0.486227 16 1 0 1.410279 1.135824 -1.152582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504260 0.000000 3 C 2.431237 1.339447 0.000000 4 C 2.723608 2.431244 1.504262 0.000000 5 H 2.227424 1.081589 2.146672 3.457304 0.000000 6 H 3.457297 2.146672 1.081590 2.227423 2.567003 7 H 3.819430 3.362128 2.174526 1.103584 4.301901 8 H 2.791263 2.799042 2.147064 1.110832 3.821991 9 H 1.110830 2.147060 2.799074 2.791317 2.902990 10 H 1.103584 2.174521 3.362117 3.819425 2.430009 11 C 1.543169 2.481226 2.867552 2.565779 3.330189 12 H 2.178570 3.436013 3.859493 3.320908 4.255804 13 H 2.168566 2.822505 3.318729 3.301434 3.425647 14 C 2.565820 2.867575 2.481204 1.543163 3.879492 15 H 3.320997 3.859544 3.436011 2.178577 4.902374 16 H 3.301421 3.318688 2.822428 2.168567 4.192245 6 7 8 9 10 6 H 0.000000 7 H 2.430009 0.000000 8 H 2.903020 1.768863 0.000000 9 H 3.822026 3.866250 2.407598 0.000000 10 H 4.301889 4.908976 3.866207 1.768863 0.000000 11 C 3.879466 3.516765 2.912731 2.184009 2.189553 12 H 4.902322 4.227676 3.406396 2.459763 2.559311 13 H 4.192289 4.144590 3.869172 3.081060 2.451197 14 C 3.330142 2.189558 2.184003 2.912837 3.516781 15 H 4.255767 2.559291 2.459812 3.406579 4.227749 16 H 3.425533 2.451255 3.081071 3.869232 4.144535 11 12 13 14 15 11 C 0.000000 12 H 1.103918 0.000000 13 H 1.106796 1.767813 0.000000 14 C 1.542794 2.185722 2.176038 0.000000 15 H 2.185729 2.306699 2.893651 1.103917 0.000000 16 H 2.176046 2.893699 2.275197 1.106797 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): 4.6809419 4.6164861 2.6886868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093240212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138917948391E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190321 -0.002406492 -0.002749208 2 6 -0.000769355 -0.000061578 0.001576581 3 6 -0.000772529 0.000065433 0.001578450 4 6 0.000194508 0.002407810 -0.002749404 5 1 -0.000216948 0.000129625 0.000456610 6 1 -0.000217665 -0.000129244 0.000457181 7 1 0.000065624 -0.000062038 -0.000736786 8 1 -0.000012890 0.000741848 -0.000326840 9 1 -0.000014607 -0.000741180 -0.000326645 10 1 0.000065639 0.000061695 -0.000736351 11 6 0.000516747 -0.000004414 0.001321268 12 1 -0.000087077 0.000042547 0.000275566 13 1 0.000315672 0.000064232 0.000180589 14 6 0.000514616 -0.000000302 0.001322516 15 1 -0.000087452 -0.000042649 0.000275762 16 1 0.000315398 -0.000065292 0.000180709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749404 RMS 0.000917251 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 = 0.025178278 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 = 4.42631 # 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 -0.095835 -1.371970 0.380472 2 6 0 -1.243942 -0.667965 -0.287936 3 6 0 -1.242218 0.671177 -0.287883 4 6 0 -0.092310 1.372171 0.380595 5 1 0 -2.010145 -1.277002 -0.749369 6 1 0 -2.006847 1.282221 -0.749273 7 1 0 -0.112196 2.461130 0.199189 8 1 0 -0.172847 1.242470 1.480909 9 1 0 -0.176060 -1.242199 1.480800 10 1 0 -0.118500 -2.460852 0.198931 11 6 0 1.235633 -0.772777 -0.116876 12 1 0 2.066358 -1.153948 0.502867 13 1 0 1.426095 -1.136826 -1.144826 14 6 0 1.237602 0.769626 -0.116854 15 1 0 2.069334 1.148662 0.502846 16 1 0 1.428922 1.133221 -1.144806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503509 0.000000 3 C 2.436256 1.339144 0.000000 4 C 2.744143 2.436256 1.503510 0.000000 5 H 2.224891 1.082087 2.144314 3.460206 0.000000 6 H 3.460206 2.144314 1.082087 2.224892 2.559225 7 H 3.837419 3.362941 2.172123 1.104145 4.298325 8 H 2.837638 2.815283 2.144424 1.110855 3.833737 9 H 1.110855 2.144421 2.815305 2.837675 2.887686 10 H 1.104145 2.172119 3.362936 3.837415 2.424684 11 C 1.542463 2.487677 2.872977 2.571325 3.345051 12 H 2.176601 3.437969 3.860446 3.325068 4.266276 13 H 2.167509 2.843095 3.335135 3.305682 3.461760 14 C 2.571345 2.872976 2.487660 1.542460 3.890580 15 H 3.325134 3.860475 3.437968 2.176605 4.908567 16 H 3.305652 3.335071 2.843026 2.167509 4.218143 6 7 8 9 10 6 H 0.000000 7 H 2.424687 0.000000 8 H 2.887707 1.769638 0.000000 9 H 3.833759 3.919344 2.484672 0.000000 10 H 4.298319 4.921986 3.919314 1.769637 0.000000 11 C 3.890581 3.517769 2.932227 2.183071 2.187009 12 H 4.908541 4.231679 3.422489 2.447975 2.563978 13 H 4.218216 4.137391 3.887435 3.077648 2.438135 14 C 3.345020 2.187013 2.183070 2.932299 3.517772 15 H 4.266251 2.563953 2.448017 3.422631 4.231734 16 H 3.461670 2.438177 3.077658 3.887466 4.137331 11 12 13 14 15 11 C 0.000000 12 H 1.104299 0.000000 13 H 1.107018 1.767802 0.000000 14 C 1.542404 2.184268 2.174124 0.000000 15 H 2.184271 2.302612 2.889989 1.104299 0.000000 16 H 2.174128 2.890033 2.270049 1.107019 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): 4.6664554 4.6144353 2.6679240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856212932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716207253674E-03 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000134166 -0.001725444 -0.002147689 2 6 -0.000644175 -0.000058967 0.001279120 3 6 -0.000645419 0.000061223 0.001280283 4 6 0.000137876 0.001726045 -0.002147780 5 1 -0.000155979 0.000088409 0.000344437 6 1 -0.000156332 -0.000088143 0.000344774 7 1 0.000045045 -0.000124336 -0.000555255 8 1 0.000000787 0.000566479 -0.000315018 9 1 -0.000000633 -0.000566114 -0.000314830 10 1 0.000045315 0.000124026 -0.000555014 11 6 0.000455269 -0.000028586 0.001008145 12 1 -0.000090990 0.000038196 0.000213684 13 1 0.000255881 0.000045970 0.000171254 14 6 0.000454630 0.000026091 0.001008769 15 1 -0.000091208 -0.000038130 0.000213785 16 1 0.000255765 -0.000046719 0.000171336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147780 RMS 0.000705337 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 = 0.033022520 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 = 4.68758 # 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 -0.094863 -1.381566 0.367168 2 6 0 -1.248008 -0.667798 -0.280312 3 6 0 -1.246291 0.671022 -0.280253 4 6 0 -0.091317 1.381769 0.367290 5 1 0 -2.026037 -1.273429 -0.727478 6 1 0 -2.022762 1.278687 -0.727368 7 1 0 -0.109083 2.466196 0.157547 8 1 0 -0.173571 1.280554 1.470531 9 1 0 -0.176879 -1.280264 1.470419 10 1 0 -0.115403 -2.465920 0.157303 11 6 0 1.238580 -0.772586 -0.110818 12 1 0 2.062213 -1.151902 0.520085 13 1 0 1.445498 -1.134621 -1.136479 14 6 0 1.240546 0.769421 -0.110793 15 1 0 2.065180 1.146618 0.520072 16 1 0 1.448322 1.130963 -1.136455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502810 0.000000 3 C 2.440913 1.338821 0.000000 4 C 2.763337 2.440911 1.502811 0.000000 5 H 2.222470 1.082624 2.142172 3.462908 0.000000 6 H 3.462910 2.142173 1.082624 2.222472 2.552118 7 H 3.853493 3.363151 2.169691 1.104667 4.294505 8 H 2.882791 2.831244 2.141846 1.110923 3.845218 9 H 1.110923 2.141843 2.831256 2.882816 2.872312 10 H 1.104667 2.169688 3.363149 3.853490 2.419792 11 C 1.541881 2.494560 2.878766 2.576521 3.359886 12 H 2.174651 3.439848 3.861320 3.328743 4.276093 13 H 2.166713 2.864597 3.352491 3.309885 3.498300 14 C 2.576530 2.878756 2.494545 1.541879 3.901807 15 H 3.328796 3.861339 3.439848 2.174654 4.914373 16 H 3.309849 3.352419 2.864536 2.166712 4.244942 6 7 8 9 10 6 H 0.000000 7 H 2.419796 0.000000 8 H 2.872328 1.770264 0.000000 9 H 3.845228 3.970414 2.560819 0.000000 10 H 4.294502 4.932120 3.970393 1.770263 0.000000 11 C 3.901820 3.518227 2.951308 2.182102 2.184614 12 H 4.914359 4.235162 3.437866 2.435804 2.569098 13 H 4.245027 4.130025 3.905247 3.073960 2.425415 14 C 3.359865 2.184616 2.182102 2.951361 3.518225 15 H 4.276075 2.569072 2.435841 3.437985 4.235207 16 H 3.498227 2.425448 3.073970 3.905263 4.129965 11 12 13 14 15 11 C 0.000000 12 H 1.104668 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542008 2.182803 2.172421 0.000000 15 H 2.182804 2.298522 2.886558 1.104668 0.000000 16 H 2.172423 2.886600 2.265586 1.107188 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537001 4.6108780 2.6477539 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650483857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115164096886E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089877 -0.001208504 -0.001581734 2 6 -0.000468138 -0.000067549 0.000958079 3 6 -0.000468412 0.000068871 0.000958589 4 6 0.000092761 0.001208726 -0.001581748 5 1 -0.000090622 0.000069945 0.000268352 6 1 -0.000090809 -0.000069806 0.000268507 7 1 0.000031228 -0.000160886 -0.000394914 8 1 0.000005980 0.000417996 -0.000293924 9 1 0.000004906 -0.000417829 -0.000293793 10 1 0.000031632 0.000160665 -0.000394805 11 6 0.000330364 -0.000039641 0.000743576 12 1 -0.000084655 0.000031162 0.000149515 13 1 0.000185201 0.000036133 0.000150397 14 6 0.000330331 0.000038379 0.000743886 15 1 -0.000084786 -0.000031027 0.000149565 16 1 0.000185140 -0.000036636 0.000150454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581748 RMS 0.000516189 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 = 0.045045799 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 = 4.94889 # 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 -0.093897 -1.390740 0.353723 2 6 0 -1.252041 -0.667628 -0.272594 3 6 0 -1.250327 0.670862 -0.272532 4 6 0 -0.090329 1.390943 0.353845 5 1 0 -2.041480 -1.270072 -0.705098 6 1 0 -2.038219 1.275366 -0.704982 7 1 0 -0.106072 2.470062 0.115805 8 1 0 -0.174198 1.318598 1.459333 9 1 0 -0.177603 -1.318297 1.459217 10 1 0 -0.112401 -2.469791 0.115570 11 6 0 1.241484 -0.772393 -0.104720 12 1 0 2.057679 -1.149905 0.537445 13 1 0 1.464985 -1.132536 -1.127734 14 6 0 1.243449 0.769218 -0.104693 15 1 0 2.060640 1.144627 0.537437 16 1 0 1.467807 1.128827 -1.127708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502151 0.000000 3 C 2.445348 1.338491 0.000000 4 C 2.781685 2.445345 1.502152 0.000000 5 H 2.220077 1.083150 2.140154 3.465451 0.000000 6 H 3.465453 2.140155 1.083150 2.220079 2.545440 7 H 3.868145 3.362916 2.167313 1.105174 4.290489 8 H 2.927342 2.847176 2.139386 1.111023 3.856516 9 H 1.111023 2.139382 2.847182 2.927362 2.856681 10 H 1.105174 2.167311 3.362915 3.868142 2.415402 11 C 1.541352 2.501364 2.884487 2.581478 3.374314 12 H 2.172794 3.441366 3.861885 3.332200 4.285027 13 H 2.165987 2.886111 3.369945 3.313913 3.534521 14 C 2.581484 2.884474 2.501352 1.541351 3.912793 15 H 3.332246 3.861900 3.441367 2.172797 4.919559 16 H 3.313876 3.369873 2.886055 2.165985 4.271816 6 7 8 9 10 6 H 0.000000 7 H 2.415406 0.000000 8 H 2.856694 1.770756 0.000000 9 H 3.856519 4.020142 2.636898 0.000000 10 H 4.290487 4.939857 4.020125 1.770756 0.000000 11 C 3.912810 3.518246 2.970296 2.181219 2.182359 12 H 4.919548 4.238368 3.453211 2.423737 2.574747 13 H 4.271903 4.122296 3.922741 3.070003 2.412924 14 C 3.374297 2.182361 2.181220 2.970340 3.518241 15 H 4.285014 2.574722 2.423770 3.453318 4.238407 16 H 3.534458 2.412951 3.070013 3.922751 4.122238 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767600 0.000000 14 C 1.541612 2.181363 2.170797 0.000000 15 H 2.181364 2.294534 2.883240 1.105018 0.000000 16 H 2.170798 2.883280 2.261365 1.107346 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416694 4.6071085 2.6283749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489585952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146076732017E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048807 -0.000807676 -0.001061618 2 6 -0.000290215 -0.000076967 0.000665807 3 6 -0.000290106 0.000077700 0.000665944 4 6 0.000050826 0.000807751 -0.001061597 5 1 -0.000031579 0.000056939 0.000196920 6 1 -0.000031704 -0.000056909 0.000196961 7 1 0.000019519 -0.000186997 -0.000252991 8 1 0.000009855 0.000290351 -0.000272696 9 1 0.000009112 -0.000290297 -0.000272626 10 1 0.000020000 0.000186869 -0.000252948 11 6 0.000199634 -0.000050789 0.000507153 12 1 -0.000074881 0.000024419 0.000090613 13 1 0.000117980 0.000028581 0.000126546 14 6 0.000199790 0.000050184 0.000507310 15 1 -0.000074970 -0.000024266 0.000090634 16 1 0.000117932 -0.000028892 0.000126589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061618 RMS 0.000351273 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 = 0.066053957 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 = 5.21021 # 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 -0.092950 -1.399665 0.340201 2 6 0 -1.255887 -0.667459 -0.264786 3 6 0 -1.254173 0.670702 -0.264724 4 6 0 -0.089359 1.399868 0.340323 5 1 0 -2.056268 -1.266844 -0.682462 6 1 0 -2.053016 1.272174 -0.682344 7 1 0 -0.103173 2.472860 0.073863 8 1 0 -0.174747 1.356940 1.447339 9 1 0 -0.178248 -1.356632 1.447220 10 1 0 -0.109510 -2.472592 0.073631 11 6 0 1.244216 -0.772211 -0.098593 12 1 0 2.052763 -1.147951 0.554755 13 1 0 1.484259 -1.130501 -1.118678 14 6 0 1.246181 0.769028 -0.098565 15 1 0 2.055720 1.142681 0.554753 16 1 0 1.487080 1.126743 -1.118650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 2.449652 1.338162 0.000000 4 C 2.799535 2.449650 1.501518 0.000000 5 H 2.217678 1.083663 2.138211 3.467877 0.000000 6 H 3.467879 2.138212 1.083663 2.217680 2.539021 7 H 3.881687 3.362297 2.164998 1.105669 4.286257 8 H 2.971753 2.863289 2.137111 1.111134 3.867870 9 H 1.111134 2.137108 2.863294 2.971770 2.840875 10 H 1.105669 2.164997 3.362296 3.881684 2.411508 11 C 1.540861 2.507809 2.889904 2.586310 3.388031 12 H 2.171055 3.442337 3.861978 3.335574 4.292899 13 H 2.165264 2.907222 3.387120 3.317789 3.569903 14 C 2.586314 2.889891 2.507798 1.540860 3.923249 15 H 3.335617 3.861993 3.442339 2.171057 4.923917 16 H 3.317753 3.387051 2.907169 2.165262 4.298236 6 7 8 9 10 6 H 0.000000 7 H 2.411511 0.000000 8 H 2.840886 1.771112 0.000000 9 H 3.867871 4.069000 2.713574 0.000000 10 H 4.286256 4.945456 4.068985 1.771112 0.000000 11 C 3.923266 3.517909 2.989422 2.180479 2.180258 12 H 4.923906 4.241414 3.468859 2.411940 2.581003 13 H 4.298320 4.114159 3.940064 3.065762 2.400606 14 C 3.388017 2.180259 2.180480 2.989462 3.517904 15 H 4.292888 2.580978 2.411970 3.468960 4.241450 16 H 3.569845 2.400630 3.065772 3.940072 4.114103 11 12 13 14 15 11 C 0.000000 12 H 1.105348 0.000000 13 H 1.107504 1.767450 0.000000 14 C 1.541241 2.179957 2.169222 0.000000 15 H 2.179957 2.290634 2.879981 1.105347 0.000000 16 H 2.169223 2.880020 2.257246 1.107504 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296449 4.6038738 2.6098458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375208984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165871714020E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000013086 -0.000482193 -0.000596775 2 6 -0.000135003 -0.000085489 0.000405511 3 6 -0.000134782 0.000085805 0.000405516 4 6 0.000014318 0.000482235 -0.000596747 5 1 0.000016853 0.000045864 0.000130902 6 1 0.000016744 -0.000045927 0.000130905 7 1 0.000009650 -0.000206453 -0.000126787 8 1 0.000013183 0.000177110 -0.000252947 9 1 0.000012734 -0.000177105 -0.000252924 10 1 0.000010180 0.000206398 -0.000126763 11 6 0.000086451 -0.000060704 0.000298137 12 1 -0.000063652 0.000018513 0.000039071 13 1 0.000058681 0.000022211 0.000102797 14 6 0.000086638 0.000060472 0.000298201 15 1 -0.000063718 -0.000018367 0.000039075 16 1 0.000058637 -0.000022369 0.000102826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596775 RMS 0.000211456 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 = 0.109243484 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 = 5.47154 # 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 -0.092027 -1.408396 0.326625 2 6 0 -1.259496 -0.667293 -0.256889 3 6 0 -1.257783 0.670544 -0.256828 4 6 0 -0.088413 1.408598 0.326747 5 1 0 -2.070339 -1.263716 -0.659673 6 1 0 -2.067095 1.269080 -0.659556 7 1 0 -0.100398 2.474609 0.031711 8 1 0 -0.175209 1.395650 1.434523 9 1 0 -0.178809 -1.395340 1.434401 10 1 0 -0.106738 -2.474343 0.031480 11 6 0 1.246734 -0.772047 -0.092441 12 1 0 2.047468 -1.146031 0.571966 13 1 0 1.503229 -1.128499 -1.109336 14 6 0 1.248700 0.768857 -0.092412 15 1 0 2.050421 1.140773 0.571965 16 1 0 1.506047 1.124693 -1.109308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500902 0.000000 3 C 2.453853 1.337837 0.000000 4 C 2.816996 2.453851 1.500902 0.000000 5 H 2.215273 1.084169 2.136327 3.470204 0.000000 6 H 3.470205 2.136327 1.084169 2.215274 2.532798 7 H 3.894197 3.361301 2.162740 1.106151 4.281793 8 H 3.016129 2.879633 2.135044 1.111246 3.879356 9 H 1.111246 2.135040 2.879637 3.016145 2.824952 10 H 1.106151 2.162739 3.361300 3.894194 2.408119 11 C 1.540401 2.513803 2.894943 2.591052 3.400950 12 H 2.169439 3.442703 3.861545 3.338900 4.299665 13 H 2.164525 2.927802 3.403896 3.321524 3.604284 14 C 2.591056 2.894931 2.513792 1.540401 3.933085 15 H 3.338942 3.861560 3.442706 2.169441 4.927389 16 H 3.321488 3.403830 2.927752 2.164523 4.324027 6 7 8 9 10 6 H 0.000000 7 H 2.408121 0.000000 8 H 2.824963 1.771335 0.000000 9 H 3.879357 4.117060 2.790992 0.000000 10 H 4.281792 4.948956 4.117045 1.771335 0.000000 11 C 3.933101 3.517236 3.008729 2.179888 2.178315 12 H 4.927376 4.244318 3.484888 2.400471 2.587884 13 H 4.324107 4.105605 3.957234 3.061218 2.388462 14 C 3.400937 2.178316 2.179889 3.008769 3.517230 15 H 4.299656 2.587859 2.400499 3.484986 4.244352 16 H 3.604229 2.388485 3.061228 3.957242 4.105549 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540906 2.178584 2.167690 0.000000 15 H 2.178584 2.286806 2.876767 1.105656 0.000000 16 H 2.167691 2.876805 2.253194 1.107666 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174174 4.6014101 2.5921733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308013543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\IRC 2 both directions _9_ ex 1 TS.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175969649990E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016760 -0.000211176 -0.000189880 2 6 -0.000011205 -0.000093005 0.000175423 3 6 -0.000010966 0.000093017 0.000175437 4 6 -0.000016214 0.000211232 -0.000189859 5 1 0.000055206 0.000036357 0.000072182 6 1 0.000055111 -0.000036503 0.000072178 7 1 0.000001513 -0.000219742 -0.000015024 8 1 0.000015970 0.000075160 -0.000233846 9 1 0.000015781 -0.000075177 -0.000233849 10 1 0.000002073 0.000219733 -0.000015003 11 6 -0.000001636 -0.000068616 0.000115620 12 1 -0.000052008 0.000013477 -0.000005056 13 1 0.000008340 0.000016711 0.000080554 14 6 -0.000001454 0.000068619 0.000115619 15 1 -0.000052050 -0.000013348 -0.000005059 16 1 0.000008300 -0.000016740 0.000080562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233849 RMS 0.000105473 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 = 0.228241149 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 = 5.73289 # 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 -5.73289 2 -0.11452 -5.47154 3 -0.11432 -5.21021 4 -0.11401 -4.94889 5 -0.11358 -4.68758 6 -0.11300 -4.42631 7 -0.11226 -4.16569 8 -0.11120 -3.91533 9 -0.10886 -3.65742 10 -0.10460 -3.39648 11 -0.09858 -3.13526 12 -0.09109 -2.87399 13 -0.08243 -2.61270 14 -0.07289 -2.35142 15 -0.06274 -2.09014 16 -0.05221 -1.82886 17 -0.04158 -1.56760 18 -0.03114 -1.30634 19 -0.02126 -1.04508 20 -0.01249 -0.78382 21 -0.00557 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00946 1.04468 28 -0.01264 1.30591 29 -0.01570 1.56717 30 -0.01858 1.82845 31 -0.02125 2.08974 32 -0.02368 2.35104 33 -0.02590 2.61234 34 -0.02788 2.87365 35 -0.02965 3.13496 36 -0.03122 3.39627 37 -0.03261 3.65757 38 -0.03382 3.91887 39 -0.03487 4.18017 40 -0.03578 4.44146 41 -0.03657 4.70275 42 -0.03724 4.96404 43 -0.03782 5.22533 44 -0.03832 5.48663 45 -0.03874 5.74792 46 -0.03910 6.00921 47 -0.03941 6.27050 48 -0.03967 6.53178 49 -0.03989 6.79305 50 -0.04008 7.05431 51 -0.04024 7.31554 52 -0.04037 7.57674 53 -0.04049 7.83790 54 -0.04060 8.09902 55 -0.04069 8.36012 56 -0.04078 8.62124 57 -0.04086 8.88239 58 -0.04094 9.14359 59 -0.04102 9.40482 60 -0.04109 9.66603 61 -0.04116 9.92718 62 -0.04123 10.18824 63 -0.04129 10.44925 64 -0.04135 10.71024 65 -0.04140 10.97128 66 -0.04144 11.23238 67 -0.04148 11.49353 -------------------------------------------------------------------------- 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 -0.092027 -1.408396 0.326625 2 6 0 -1.259496 -0.667293 -0.256889 3 6 0 -1.257783 0.670544 -0.256828 4 6 0 -0.088413 1.408598 0.326747 5 1 0 -2.070339 -1.263716 -0.659673 6 1 0 -2.067095 1.269080 -0.659556 7 1 0 -0.100398 2.474609 0.031711 8 1 0 -0.175209 1.395650 1.434523 9 1 0 -0.178809 -1.395340 1.434401 10 1 0 -0.106738 -2.474343 0.031480 11 6 0 1.246734 -0.772047 -0.092441 12 1 0 2.047468 -1.146031 0.571966 13 1 0 1.503229 -1.128499 -1.109336 14 6 0 1.248700 0.768857 -0.092412 15 1 0 2.050421 1.140773 0.571965 16 1 0 1.506047 1.124693 -1.109308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500902 0.000000 3 C 2.453853 1.337837 0.000000 4 C 2.816996 2.453851 1.500902 0.000000 5 H 2.215273 1.084169 2.136327 3.470204 0.000000 6 H 3.470205 2.136327 1.084169 2.215274 2.532798 7 H 3.894197 3.361301 2.162740 1.106151 4.281793 8 H 3.016129 2.879633 2.135044 1.111246 3.879356 9 H 1.111246 2.135040 2.879637 3.016145 2.824952 10 H 1.106151 2.162739 3.361300 3.894194 2.408119 11 C 1.540401 2.513803 2.894943 2.591052 3.400950 12 H 2.169439 3.442703 3.861545 3.338900 4.299665 13 H 2.164525 2.927802 3.403896 3.321524 3.604284 14 C 2.591056 2.894931 2.513792 1.540401 3.933085 15 H 3.338942 3.861560 3.442706 2.169441 4.927389 16 H 3.321488 3.403830 2.927752 2.164523 4.324027 6 7 8 9 10 6 H 0.000000 7 H 2.408121 0.000000 8 H 2.824963 1.771335 0.000000 9 H 3.879357 4.117060 2.790992 0.000000 10 H 4.281792 4.948956 4.117045 1.771335 0.000000 11 C 3.933101 3.517236 3.008729 2.179888 2.178315 12 H 4.927376 4.244318 3.484888 2.400471 2.587884 13 H 4.324107 4.105605 3.957234 3.061218 2.388462 14 C 3.400937 2.178316 2.179889 3.008769 3.517230 15 H 4.299656 2.587859 2.400499 3.484986 4.244352 16 H 3.604229 2.388485 3.061228 3.957242 4.105549 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540906 2.178584 2.167690 0.000000 15 H 2.178584 2.286806 2.876767 1.105656 0.000000 16 H 2.167691 2.876805 2.253194 1.107666 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174174 4.6014101 2.5921733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -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 C 0.000000 4.156308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 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 4.243538 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871629 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871628 Mulliken charges: 1 1 C -0.254887 2 C -0.156308 3 C -0.156309 4 C -0.254887 5 H 0.134608 6 H 0.134608 7 H 0.128597 8 H 0.140912 9 H 0.140912 10 H 0.128597 11 C -0.243538 12 H 0.122245 13 H 0.128371 14 C -0.243538 15 H 0.122245 16 H 0.128372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021701 3 C -0.021701 4 C 0.014622 11 C 0.007079 14 C 0.007080 APT charges: 1 1 C -0.254887 2 C -0.156308 3 C -0.156309 4 C -0.254887 5 H 0.134608 6 H 0.134608 7 H 0.128597 8 H 0.140912 9 H 0.140912 10 H 0.128597 11 C -0.243538 12 H 0.122245 13 H 0.128371 14 C -0.243538 15 H 0.122245 16 H 0.128372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021701 3 C -0.021701 4 C 0.014622 11 C 0.007079 14 C 0.007080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0006 Z= 0.2494 Tot= 0.5167 N-N= 1.465308013543D+02 E-N=-2.511306971188D+02 KE=-2.116452946970D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.020 41.015 2.546 -0.002 21.043 This type of calculation cannot be archived. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 39 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 14:16:37 2018.