Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 1\Final Files\546y432wy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38076 -1.40996 0.50976 H -0.06449 -1.04004 1.48009 H -0.26805 -2.4805 0.40112 C -1.26088 -0.70459 -0.28498 H -1.84763 -1.22146 -1.04389 C -1.25964 0.70651 -0.28512 H -1.8453 1.22423 -1.0443 C -0.37848 1.41056 0.50966 H -0.06325 1.04035 1.48023 H -0.26394 2.48087 0.40077 C 1.45588 -0.69201 -0.25422 H 1.29151 -1.24387 -1.17184 H 1.98281 -1.24881 0.51046 C 1.45711 0.68977 -0.25386 H 1.98506 1.24516 0.51116 H 1.29394 1.24242 -1.17123 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 -0.380758 -1.409963 0.509757 2 1 0 -0.064486 -1.040035 1.480089 3 1 0 -0.268051 -2.480496 0.401115 4 6 0 -1.260880 -0.704587 -0.284976 5 1 0 -1.847631 -1.221458 -1.043886 6 6 0 -1.259644 0.706507 -0.285120 7 1 0 -1.845300 1.224228 -1.044298 8 6 0 -0.378481 1.410555 0.509662 9 1 0 -0.063254 1.040346 1.480234 10 1 0 -0.263939 2.480871 0.400765 11 6 0 1.455875 -0.692005 -0.254224 12 1 0 1.291513 -1.243872 -1.171843 13 1 0 1.982813 -1.248808 0.510462 14 6 0 1.457112 0.689766 -0.253861 15 1 0 1.985060 1.245163 0.511155 16 1 0 1.293940 1.242418 -1.171225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811229 0.000000 4 C 1.379772 2.158550 2.147157 0.000000 5 H 2.145007 3.095637 2.483602 1.089668 0.000000 6 C 2.425637 2.755862 3.407516 1.411095 2.153719 7 H 3.391008 3.830237 4.278074 2.153705 2.445687 8 C 2.820519 2.654376 3.894131 2.425676 3.391077 9 H 2.654552 2.080381 3.688193 2.755915 3.830266 10 H 3.894113 3.688021 4.961369 3.407532 4.278123 11 C 2.114793 2.332480 2.569064 2.716958 3.437592 12 H 2.377363 2.985469 2.536863 2.755371 3.141831 13 H 2.369059 2.274906 2.568151 3.383850 4.133890 14 C 2.893050 2.883410 3.668207 3.054942 3.898492 15 H 3.556233 3.218944 4.355359 3.869299 4.815796 16 H 3.558854 3.752916 4.332685 3.332172 3.994542 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379786 2.145010 0.000000 9 H 2.158535 3.095604 1.085556 0.000000 10 H 2.147146 2.483558 1.081922 1.811254 0.000000 11 C 3.054641 3.897938 2.892947 2.883945 3.667958 12 H 3.331465 3.993417 3.558416 3.753206 4.332002 13 H 3.869074 4.815354 3.556392 3.219794 4.355506 14 C 2.716987 3.437494 2.114688 2.332703 2.568776 15 H 3.384126 4.134190 2.369321 2.275226 2.568493 16 H 2.755571 3.141858 2.377108 2.985472 2.536120 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818810 0.000000 14 C 1.381772 2.146874 2.149098 0.000000 15 H 2.149061 3.083632 2.493972 1.082795 0.000000 16 H 2.146883 2.486291 3.083638 1.083331 1.818806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991908 3.8661331 2.4556133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470567859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860197720 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268424 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280354 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268484 2 H 0.149214 3 H 0.134665 4 C -0.153867 5 H 0.137502 6 C -0.153932 7 H 0.137506 8 C -0.268424 9 H 0.149203 10 H 0.134660 11 C -0.280317 12 H 0.143861 13 H 0.137454 14 C -0.280354 15 H 0.137450 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015394 4 C -0.016366 6 C -0.016426 8 C 0.015439 11 C 0.000998 14 C 0.000961 APT charges: 1 1 C -0.268484 2 H 0.149214 3 H 0.134665 4 C -0.153867 5 H 0.137502 6 C -0.153932 7 H 0.137506 8 C -0.268424 9 H 0.149203 10 H 0.134660 11 C -0.280317 12 H 0.143861 13 H 0.137454 14 C -0.280354 15 H 0.137450 16 H 0.143865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015394 4 C -0.016366 6 C -0.016426 8 C 0.015439 11 C 0.000998 14 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470567859D+02 E-N=-2.461440431817D+02 KE=-2.102705556500D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 0.008 60.151 7.645 -0.006 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022446 0.000009892 -0.000006058 2 1 -0.000015337 -0.000002679 0.000012203 3 1 0.000000940 0.000002135 -0.000005178 4 6 0.000020650 -0.000028893 0.000012219 5 1 -0.000000568 -0.000001354 0.000000678 6 6 0.000019107 0.000035337 0.000013900 7 1 -0.000003435 0.000001772 0.000003397 8 6 -0.000025609 -0.000010268 -0.000010852 9 1 -0.000004243 0.000000548 0.000002859 10 1 -0.000000559 -0.000000890 -0.000000290 11 6 0.000004682 0.000029799 -0.000005265 12 1 0.000006231 -0.000002183 0.000000091 13 1 0.000011244 0.000002168 -0.000005851 14 6 0.000000638 -0.000036521 -0.000008357 15 1 0.000001388 0.000001191 -0.000002694 16 1 0.000007319 -0.000000053 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036521 RMS 0.000012773 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 -0.371423 -1.414831 0.518554 2 1 0 -0.024541 -1.036173 1.475350 3 1 0 -0.246639 -2.483702 0.408837 4 6 0 -1.232636 -0.710452 -0.278459 5 1 0 -1.815782 -1.218833 -1.046294 6 6 0 -1.231389 0.712329 -0.278605 7 1 0 -1.813441 1.221551 -1.046715 8 6 0 -0.369143 1.415412 0.518456 9 1 0 -0.023318 1.036418 1.475507 10 1 0 -0.242513 2.484042 0.408481 11 6 0 1.498672 -0.684736 -0.256448 12 1 0 1.308103 -1.246541 -1.163325 13 1 0 1.999180 -1.251491 0.519086 14 6 0 1.499901 0.682433 -0.256085 15 1 0 2.001448 1.247820 0.519778 16 1 0 1.310523 1.245071 -1.162699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085895 0.000000 3 H 1.081709 1.811661 0.000000 4 C 1.368600 2.154398 2.142191 0.000000 5 H 2.138536 3.098483 2.485862 1.089992 0.000000 6 C 2.428953 2.755013 3.414223 1.422781 2.158761 7 H 3.388213 3.828615 4.278130 2.158746 2.440384 8 C 2.830243 2.654179 3.902577 2.428989 3.388281 9 H 2.654347 2.072592 3.684956 2.755068 3.828651 10 H 3.902556 3.684785 4.967746 3.414238 4.278181 11 C 2.151958 2.332984 2.593260 2.731517 3.448872 12 H 2.382823 2.963579 2.533670 2.743307 3.126198 13 H 2.376224 2.248611 2.564021 3.372452 4.123762 14 C 2.915550 2.876699 3.676538 3.067146 3.902947 15 H 3.566543 3.199121 4.357805 3.864105 4.807099 16 H 3.568001 3.734404 4.335692 3.327702 3.982229 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 C 1.368612 2.138537 0.000000 9 H 2.154386 3.098455 1.085900 0.000000 10 H 2.142179 2.485819 1.081712 1.811686 0.000000 11 C 3.066841 3.902376 2.915447 2.877237 3.676277 12 H 3.326999 3.981094 3.567567 3.734705 4.335001 13 H 3.863868 4.806636 3.566696 3.199963 4.357938 14 C 2.731547 3.448765 2.151859 2.333219 2.592962 15 H 3.372744 4.124072 2.376508 2.248952 2.564370 16 H 2.743493 3.126205 2.382557 2.963579 2.532899 11 12 13 14 15 11 C 0.000000 12 H 1.083682 0.000000 13 H 1.083132 1.818824 0.000000 14 C 1.367169 2.140283 2.142482 0.000000 15 H 2.142448 3.087945 2.499312 1.083133 0.000000 16 H 2.140291 2.491613 3.087956 1.083686 1.818823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834027 3.8274734 2.4373705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258397321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.049992 -0.000037 0.007908 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876931814 A.U. after 12 cycles NFock= 11 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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010104098 -0.003788006 0.003816820 2 1 0.000481588 0.000060271 -0.000608477 3 1 -0.000421962 -0.000209955 0.000275333 4 6 0.000163310 -0.002590885 0.000634126 5 1 0.000232507 0.000161653 -0.000291906 6 6 0.000167072 0.002596516 0.000634741 7 1 0.000230205 -0.000161833 -0.000289642 8 6 -0.010104416 0.003804153 0.003810829 9 1 0.000492509 -0.000063551 -0.000617190 10 1 -0.000422634 0.000211664 0.000279855 11 6 0.010448462 0.002428779 -0.004165700 12 1 -0.000355473 -0.000023439 0.000290156 13 1 -0.000443646 -0.000018276 0.000052755 14 6 0.010443983 -0.002451526 -0.004167539 15 1 -0.000452516 0.000022416 0.000055996 16 1 -0.000354890 0.000022021 0.000289845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448462 RMS 0.003367387 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 = 0.000023883 at pt 19 Maximum DWI gradient std dev = 0.034052715 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 -0.388594 -1.420886 0.524295 2 1 0 -0.014563 -1.034274 1.467219 3 1 0 -0.255980 -2.488433 0.414458 4 6 0 -1.232057 -0.715100 -0.277080 5 1 0 -1.811965 -1.216253 -1.052321 6 6 0 -1.230815 0.716988 -0.277220 7 1 0 -1.809703 1.218979 -1.052681 8 6 0 -0.386309 1.421499 0.524185 9 1 0 -0.013158 1.034432 1.467278 10 1 0 -0.251893 2.488805 0.414183 11 6 0 1.515995 -0.679712 -0.263326 12 1 0 1.301492 -1.248627 -1.160149 13 1 0 1.992747 -1.253529 0.521625 14 6 0 1.517209 0.677367 -0.262972 15 1 0 1.994898 1.249906 0.522348 16 1 0 1.303907 1.247135 -1.159543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085575 0.000000 3 H 1.081345 1.811399 0.000000 4 C 1.360797 2.150987 2.139080 0.000000 5 H 2.133912 3.100299 2.488167 1.090159 0.000000 6 C 2.433571 2.754860 3.421030 1.432088 2.162392 7 H 3.387520 3.827476 4.279188 2.162381 2.435233 8 C 2.842386 2.656751 3.913642 2.433592 3.387566 9 H 2.656832 2.068706 3.684829 2.754879 3.827488 10 H 3.913630 3.684739 4.977240 3.421049 4.279242 11 C 2.190238 2.337330 2.621213 2.748314 3.462038 12 H 2.392366 2.946356 2.538153 2.735568 3.115492 13 H 2.387216 2.229690 2.567731 3.365590 4.117589 14 C 2.941860 2.875692 3.691260 3.081822 3.910534 15 H 3.579688 3.185623 4.365005 3.861810 4.801430 16 H 3.580252 3.720628 4.343408 3.325690 3.973466 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360799 2.133910 0.000000 9 H 2.150983 3.100294 1.085581 0.000000 10 H 2.139079 2.488156 1.081347 1.811410 0.000000 11 C 3.081546 3.910035 2.941772 2.876036 3.691063 12 H 3.325024 3.972425 3.579836 3.720757 4.342802 13 H 3.861663 4.801079 3.579901 3.186327 4.365206 14 C 2.748346 3.461983 2.190144 2.337367 2.620986 15 H 3.365789 4.117847 2.387383 2.229711 2.568003 16 H 2.735756 3.115570 2.392107 2.946199 2.537493 11 12 13 14 15 11 C 0.000000 12 H 1.083498 0.000000 13 H 1.082916 1.818302 0.000000 14 C 1.357080 2.135630 2.137777 0.000000 15 H 2.137769 3.090999 2.503437 1.082920 0.000000 16 H 2.135632 2.495763 3.090979 1.083500 1.818306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606641 3.7812789 2.4149764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313289654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000351 0.000000 -0.000119 Rot= 1.000000 -0.000001 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542652385 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015328124 -0.005876816 0.005795020 2 1 0.000631035 0.000049819 -0.000717669 3 1 -0.000833078 -0.000402031 0.000504699 4 6 0.000035832 -0.003469304 0.000850982 5 1 0.000278531 0.000218923 -0.000431571 6 6 0.000035191 0.003471966 0.000853760 7 1 0.000276287 -0.000219004 -0.000430303 8 6 -0.015320509 0.005902689 0.005793706 9 1 0.000632547 -0.000051430 -0.000720921 10 1 -0.000833391 0.000403692 0.000505844 11 6 0.016027800 0.003363518 -0.006365869 12 1 -0.000378083 -0.000085007 0.000284855 13 1 -0.000433318 -0.000088461 0.000080790 14 6 0.016022465 -0.003392277 -0.006367418 15 1 -0.000433718 0.000088559 0.000079421 16 1 -0.000379468 0.000085164 0.000284677 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027800 RMS 0.005112879 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 = 0.000017217 at pt 45 Maximum DWI gradient std dev = 0.020754128 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 -0.405559 -1.427357 0.530535 2 1 0 -0.006745 -1.033653 1.459975 3 1 0 -0.268262 -2.494050 0.421534 4 6 0 -1.232039 -0.718879 -0.276116 5 1 0 -1.808935 -1.213680 -1.057930 6 6 0 -1.230796 0.720770 -0.276253 7 1 0 -1.806693 1.216403 -1.058275 8 6 0 -0.403267 1.427998 0.530422 9 1 0 -0.005321 1.033787 1.460021 10 1 0 -0.264175 2.494445 0.421267 11 6 0 1.533719 -0.675901 -0.270347 12 1 0 1.297496 -1.250412 -1.157898 13 1 0 1.988919 -1.255335 0.522985 14 6 0 1.534928 0.673525 -0.269995 15 1 0 1.991079 1.251716 0.523699 16 1 0 1.299895 1.248922 -1.157291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085318 0.000000 3 H 1.081002 1.810942 0.000000 4 C 1.354879 2.148125 2.137010 0.000000 5 H 2.130339 3.101636 2.490348 1.090353 0.000000 6 C 2.438518 2.755138 3.427600 1.439650 2.165031 7 H 3.387767 3.826768 4.280662 2.165022 2.430084 8 C 2.855357 2.661020 3.925881 2.438535 3.387806 9 H 2.661084 2.067440 3.686899 2.755149 3.826775 10 H 3.925870 3.686822 4.988496 3.427616 4.280712 11 C 2.228654 2.344148 2.651698 2.766098 3.476037 12 H 2.404685 2.932796 2.548105 2.731046 3.108256 13 H 2.400661 2.215800 2.576738 3.361684 4.113967 14 C 2.969855 2.878195 3.709884 3.097569 3.919668 15 H 3.594628 3.176605 4.375594 3.861533 4.797898 16 H 3.594412 3.710463 4.354497 3.325567 3.967253 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354881 2.130337 0.000000 9 H 2.148119 3.101630 1.085319 0.000000 10 H 2.137010 2.490341 1.081004 1.810949 0.000000 11 C 3.097301 3.919184 2.969771 2.878515 3.709696 12 H 3.324924 3.966244 3.594009 3.710579 4.353909 13 H 3.861391 4.797557 3.594842 3.177280 4.375800 14 C 2.766135 3.475994 2.228564 2.344165 2.651483 15 H 3.361890 4.114239 2.400836 2.215808 2.577020 16 H 2.731222 3.108336 2.404414 2.932609 2.547447 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082740 1.817542 0.000000 14 C 1.349426 2.132201 2.134344 0.000000 15 H 2.134336 3.093456 2.507052 1.082741 0.000000 16 H 2.132202 2.499335 3.093442 1.083336 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352856 3.7316359 2.3907885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976048919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579117051 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017291681 -0.006988325 0.006931231 2 1 0.000502635 -0.000057627 -0.000662694 3 1 -0.001226350 -0.000537932 0.000697166 4 6 -0.000419534 -0.003230317 0.000643021 5 1 0.000231052 0.000234393 -0.000449121 6 6 -0.000419882 0.003233223 0.000645932 7 1 0.000229324 -0.000234559 -0.000447988 8 6 -0.017284066 0.007017833 0.006928585 9 1 0.000504350 0.000055894 -0.000663655 10 1 -0.001226032 0.000540123 0.000697752 11 6 0.018584406 0.002827984 -0.007356316 12 1 -0.000177663 -0.000094502 0.000199374 13 1 -0.000204548 -0.000098897 -0.000002242 14 6 0.018580837 -0.002860889 -0.007357881 15 1 -0.000203865 0.000099273 -0.000002789 16 1 -0.000178983 0.000094326 0.000199624 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584406 RMS 0.005837820 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 = 0.000010745 at pt 45 Maximum DWI gradient std dev = 0.011152211 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 -0.422261 -1.434085 0.537137 2 1 0 -0.001630 -1.034549 1.454068 3 1 0 -0.283766 -2.500487 0.430016 4 6 0 -1.232505 -0.721872 -0.275502 5 1 0 -1.806815 -1.211191 -1.062947 6 6 0 -1.231262 0.723765 -0.275636 7 1 0 -1.804591 1.213913 -1.063280 8 6 0 -0.419962 1.434755 0.537022 9 1 0 -0.000190 1.034666 1.454106 10 1 0 -0.279673 2.500909 0.429754 11 6 0 1.551715 -0.673181 -0.277452 12 1 0 1.296545 -1.251911 -1.156753 13 1 0 1.988256 -1.256865 0.522949 14 6 0 1.552920 0.670774 -0.277101 15 1 0 1.990426 1.253246 0.523656 16 1 0 1.298930 1.250419 -1.156143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.080680 1.810319 0.000000 4 C 1.350602 2.145747 2.135728 0.000000 5 H 2.127661 3.102459 2.492168 1.090566 0.000000 6 C 2.443645 2.756000 3.433875 1.445638 2.166835 7 H 3.388815 3.826655 4.282477 2.166827 2.425104 8 C 2.868841 2.667103 3.939052 2.443658 3.388848 9 H 2.667154 2.069216 3.691407 2.756007 3.826659 10 H 3.939041 3.691340 5.001398 3.433889 4.282523 11 C 2.266960 2.354066 2.684874 2.784646 3.490871 12 H 2.420071 2.923848 2.564012 2.730135 3.105044 13 H 2.417065 2.208179 2.591779 3.361107 4.113358 14 C 2.999126 2.884735 3.732335 3.114170 3.930288 15 H 3.611507 3.173005 4.389901 3.863551 4.796852 16 H 3.610576 3.704826 4.369225 3.327705 3.964071 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350603 2.127660 0.000000 9 H 2.145741 3.102455 1.085045 0.000000 10 H 2.135729 2.492165 1.080681 1.810325 0.000000 11 C 3.113908 3.929814 2.999045 2.885038 3.732154 12 H 3.327082 3.963088 3.610186 3.704935 4.368653 13 H 3.863410 4.796515 3.611721 3.173655 4.390109 14 C 2.784687 3.490840 2.266876 2.354070 2.684667 15 H 3.361323 4.113644 2.417249 2.208181 2.592070 16 H 2.730299 3.105125 2.419789 2.923639 2.563353 11 12 13 14 15 11 C 0.000000 12 H 1.083149 0.000000 13 H 1.082541 1.816559 0.000000 14 C 1.343956 2.129844 2.131991 0.000000 15 H 2.131986 3.095328 2.510112 1.082541 0.000000 16 H 2.129845 2.502332 3.095318 1.083151 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079290 3.6791271 2.3651336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272852295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396606759 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017522257 -0.007272129 0.007300007 2 1 0.000292341 -0.000181899 -0.000527571 3 1 -0.001538754 -0.000614363 0.000827861 4 6 -0.000806929 -0.002652732 0.000420913 5 1 0.000156257 0.000227691 -0.000408691 6 6 -0.000807728 0.002655609 0.000423716 7 1 0.000154787 -0.000227785 -0.000407751 8 6 -0.017514154 0.007301955 0.007297972 9 1 0.000293684 0.000180813 -0.000528236 10 1 -0.001538128 0.000617026 0.000828111 11 6 0.019259973 0.002071481 -0.007595052 12 1 0.000078672 -0.000087513 0.000087808 13 1 0.000077811 -0.000093578 -0.000105393 14 6 0.019258173 -0.002105016 -0.007595910 15 1 0.000078781 0.000093399 -0.000105942 16 1 0.000077470 0.000087042 0.000088158 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259973 RMS 0.005979904 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007655366 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 = 1.04467 # 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 -0.438687 -1.440850 0.543903 2 1 0 0.000974 -1.036874 1.449558 3 1 0 -0.302273 -2.507519 0.439658 4 6 0 -1.233321 -0.724231 -0.275107 5 1 0 -1.805524 -1.208798 -1.067334 6 6 0 -1.232079 0.726126 -0.275238 7 1 0 -1.803315 1.211519 -1.067657 8 6 0 -0.436381 1.441548 0.543786 9 1 0 0.002429 1.036981 1.449591 10 1 0 -0.298172 2.507973 0.439398 11 6 0 1.569825 -0.671251 -0.284571 12 1 0 1.298465 -1.253163 -1.156668 13 1 0 1.990587 -1.258162 0.521626 14 6 0 1.571029 0.668812 -0.284221 15 1 0 1.992768 1.254538 0.522328 16 1 0 1.300838 1.251665 -1.156055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.080398 1.809600 0.000000 4 C 1.347503 2.143758 2.134914 0.000000 5 H 2.125600 3.102859 2.493485 1.090800 0.000000 6 C 2.448724 2.757447 3.439779 1.450357 2.167991 7 H 3.390339 3.827154 4.284434 2.167985 2.420318 8 C 2.882399 2.674748 3.952716 2.448733 3.390368 9 H 2.674790 2.073856 3.698147 2.757449 3.827156 10 H 3.952704 3.698088 5.015494 3.439791 4.284476 11 C 2.304945 2.366892 2.720504 2.803662 3.506373 12 H 2.438209 2.919362 2.585349 2.732556 3.105591 13 H 2.436235 2.206487 2.612436 3.363547 4.115542 14 C 3.029096 2.894896 3.757971 3.131298 3.942054 15 H 3.630090 3.174519 4.407621 3.867696 4.798132 16 H 3.628422 3.703549 4.387224 3.331996 3.963740 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347503 2.125599 0.000000 9 H 2.143753 3.102856 1.084763 0.000000 10 H 2.134916 2.493484 1.080399 1.809605 0.000000 11 C 3.131041 3.941589 3.029019 2.895187 3.757793 12 H 3.331390 3.962780 3.628044 3.703654 4.386664 13 H 3.867554 4.797796 3.630303 3.175149 4.407829 14 C 2.803708 3.506352 2.304866 2.366888 2.720303 15 H 3.363773 4.115841 2.436431 2.206490 2.612735 16 H 2.732709 3.105671 2.437918 2.919135 2.584688 11 12 13 14 15 11 C 0.000000 12 H 1.082964 0.000000 13 H 1.082340 1.815415 0.000000 14 C 1.340064 2.128249 2.130411 0.000000 15 H 2.130406 3.096716 2.512701 1.082340 0.000000 16 H 2.128249 2.504830 3.096708 1.082966 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797746 3.6248344 2.3386037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9303153059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216523782 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016870047 -0.007028193 0.007169648 2 1 0.000086669 -0.000289637 -0.000377320 3 1 -0.001751072 -0.000637493 0.000895710 4 6 -0.001062839 -0.002056144 0.000274408 5 1 0.000083448 0.000211509 -0.000346322 6 6 -0.001064046 0.002058967 0.000277062 7 1 0.000082181 -0.000211515 -0.000345521 8 6 -0.016862093 0.007056862 0.007168024 9 1 0.000087850 0.000289074 -0.000377780 10 1 -0.001750315 0.000640497 0.000895759 11 6 0.018869298 0.001431047 -0.007405013 12 1 0.000310152 -0.000074672 -0.000014846 13 1 0.000331006 -0.000082195 -0.000196712 14 6 0.018868644 -0.001463592 -0.007405468 15 1 0.000332029 0.000081570 -0.000197173 16 1 0.000309136 0.000073913 -0.000014456 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869298 RMS 0.005805180 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= -0.0001486573 Current lowest Hessian eigenvalue = 0.0000209431 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490561 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 = 1.30590 # 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 -0.454850 -1.447499 0.550695 2 1 0 0.001392 -1.040461 1.446375 3 1 0 -0.323420 -2.514913 0.450173 4 6 0 -1.234394 -0.726089 -0.274831 5 1 0 -1.804950 -1.206497 -1.071114 6 6 0 -1.233154 0.727987 -0.274959 7 1 0 -1.802756 1.209219 -1.071429 8 6 0 -0.452537 1.448224 0.550576 9 1 0 0.002860 1.040563 1.446405 10 1 0 -0.319310 2.515403 0.449912 11 6 0 1.587957 -0.669869 -0.291661 12 1 0 1.302916 -1.254207 -1.157533 13 1 0 1.995589 -1.259268 0.519192 14 6 0 1.589160 0.667399 -0.291311 15 1 0 1.997782 1.255635 0.519888 16 1 0 1.305278 1.252700 -1.156916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084472 0.000000 3 H 1.080163 1.808847 0.000000 4 C 1.345219 2.142090 2.134338 0.000000 5 H 2.123939 3.102933 2.494233 1.091052 0.000000 6 C 2.453609 2.759439 3.445262 1.454076 2.168650 7 H 3.392091 3.828230 4.286358 2.168644 2.415717 8 C 2.895723 2.683666 3.966510 2.453616 3.392115 9 H 2.683700 2.081025 3.706797 2.759440 3.828232 10 H 3.966499 3.706745 5.030318 3.445272 4.286396 11 C 2.342506 2.382288 2.758237 2.822962 3.522405 12 H 2.458688 2.918902 2.611334 2.737885 3.109433 13 H 2.457860 2.210061 2.638032 3.368612 4.120189 14 C 3.059370 2.908152 3.786142 3.148737 3.954689 15 H 3.650107 3.180567 4.428303 3.873728 4.801474 16 H 3.647610 3.706188 4.407981 3.338205 3.965921 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345219 2.123939 0.000000 9 H 2.142085 3.102931 1.084473 0.000000 10 H 2.134340 2.494234 1.080164 1.808852 0.000000 11 C 3.148484 3.954231 3.059297 2.908433 3.785969 12 H 3.337616 3.964981 3.647243 3.706293 4.407432 13 H 3.873583 4.801138 3.650317 3.181182 4.428510 14 C 2.823012 3.522392 2.342432 2.382280 2.758041 15 H 3.368849 4.120501 2.458067 2.210069 2.638338 16 H 2.738030 3.109513 2.458388 2.918659 2.610671 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.082145 1.814174 0.000000 14 C 1.337269 2.127169 2.129353 0.000000 15 H 2.129350 3.097722 2.514904 1.082144 0.000000 16 H 2.127168 2.506908 3.097717 1.082792 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516890 3.5695819 2.3116364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152610113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971563229833E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015793097 -0.006491711 0.006752900 2 1 -0.000078678 -0.000367161 -0.000242167 3 1 -0.001864151 -0.000619454 0.000909559 4 6 -0.001208712 -0.001548625 0.000203858 5 1 0.000024080 0.000192213 -0.000281888 6 6 -0.001210171 0.001551343 0.000206335 7 1 0.000022979 -0.000192143 -0.000281199 8 6 -0.015785637 0.006518507 0.006751588 9 1 -0.000077600 0.000367007 -0.000242504 10 1 -0.001863379 0.000622640 0.000909496 11 6 0.017908105 0.000969722 -0.006984788 12 1 0.000484734 -0.000061096 -0.000095284 13 1 0.000524284 -0.000069783 -0.000262821 14 6 0.017908085 -0.001000412 -0.006985002 15 1 0.000525255 0.000068826 -0.000263186 16 1 0.000483903 0.000060127 -0.000094899 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908105 RMS 0.005466487 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117685 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 = 1.56716 # 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 -0.470776 -1.453935 0.557429 2 1 0 -0.000013 -1.045104 1.444377 3 1 0 -0.346764 -2.522451 0.461275 4 6 0 -1.235670 -0.727556 -0.274603 5 1 0 -1.804973 -1.204276 -1.074354 6 6 0 -1.234431 0.729457 -0.274729 7 1 0 -1.802791 1.206999 -1.074660 8 6 0 -0.468455 1.454687 0.557310 9 1 0 0.001467 1.045205 1.444404 10 1 0 -0.342644 2.522981 0.461013 11 6 0 1.606070 -0.668862 -0.298694 12 1 0 1.309491 -1.255079 -1.159207 13 1 0 2.002888 -1.260217 0.515843 14 6 0 1.607273 0.666361 -0.298345 15 1 0 2.005092 1.256570 0.516535 16 1 0 1.311844 1.253560 -1.158586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808115 0.000000 4 C 1.343491 2.140696 2.133851 0.000000 5 H 2.122529 3.102777 2.494418 1.091315 0.000000 6 C 2.458222 2.761916 3.450299 1.457013 2.168926 7 H 3.393899 3.829821 4.288113 2.168922 2.411276 8 C 2.908622 2.693563 3.980158 2.458228 3.393920 9 H 2.693592 2.090310 3.716985 2.761915 3.829822 10 H 3.980147 3.716939 5.045434 3.450307 4.288147 11 C 2.379617 2.399867 2.797662 2.842449 3.538861 12 H 2.481075 2.921907 2.641094 2.745660 3.116034 13 H 2.481586 2.218121 2.667785 3.375914 4.126944 14 C 3.089707 2.923963 3.816256 3.166370 3.967984 15 H 3.671298 3.190461 4.451436 3.881391 4.806588 16 H 3.667828 3.712174 4.430935 3.346053 3.970214 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343491 2.122529 0.000000 9 H 2.140691 3.102775 1.084176 0.000000 10 H 2.133853 2.494420 1.079979 1.808118 0.000000 11 C 3.166121 3.967533 3.089637 2.924238 3.816085 12 H 3.345478 3.969292 3.667472 3.712280 4.430395 13 H 3.881242 4.806251 3.671506 3.191063 4.451642 14 C 2.842503 3.538855 2.379548 2.399856 2.797471 15 H 3.376160 4.127267 2.481803 2.218136 2.668098 16 H 2.745797 3.116114 2.480768 2.921652 2.640428 11 12 13 14 15 11 C 0.000000 12 H 1.082632 0.000000 13 H 1.081960 1.812904 0.000000 14 C 1.335223 2.126426 2.128642 0.000000 15 H 2.128639 3.098444 2.516789 1.081959 0.000000 16 H 2.126426 2.508639 3.098440 1.082634 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242503 3.5139432 2.2845268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887766733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942780369020E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014532181 -0.005822087 0.006196354 2 1 -0.000197462 -0.000412895 -0.000133058 3 1 -0.001890311 -0.000573138 0.000882359 4 6 -0.001284236 -0.001147563 0.000184474 5 1 -0.000019493 0.000172640 -0.000224601 6 6 -0.001285803 0.001150152 0.000186739 7 1 -0.000020449 -0.000172516 -0.000224006 8 6 -0.014525398 0.005846692 0.006195282 9 1 -0.000196461 0.000413028 -0.000133309 10 1 -0.001889592 0.000576383 0.000882233 11 6 0.016667145 0.000655350 -0.006452281 12 1 0.000598557 -0.000048658 -0.000151315 13 1 0.000654748 -0.000058019 -0.000302647 14 6 0.016667429 -0.000683768 -0.006452343 15 1 0.000655621 0.000056840 -0.000302930 16 1 0.000597887 0.000047559 -0.000150952 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667429 RMS 0.005050968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251623 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 = 1.82844 # 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 -0.486493 -1.460105 0.564063 2 1 0 -0.002915 -1.050590 1.443400 3 1 0 -0.371841 -2.529948 0.472712 4 6 0 -1.237125 -0.728718 -0.274377 5 1 0 -1.805480 -1.202123 -1.077137 6 6 0 -1.235888 0.730622 -0.274501 7 1 0 -1.803310 1.204848 -1.077436 8 6 0 -0.484165 1.460883 0.563942 9 1 0 -0.001422 1.050693 1.443424 10 1 0 -0.367712 2.530521 0.472447 11 6 0 1.624158 -0.668111 -0.305660 12 1 0 1.317802 -1.255808 -1.161551 13 1 0 2.012131 -1.261035 0.511766 14 6 0 1.625361 0.665580 -0.305311 15 1 0 2.014346 1.257371 0.512454 16 1 0 1.320146 1.254274 -1.160925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079841 1.807441 0.000000 4 C 1.342146 2.139541 2.133375 0.000000 5 H 2.121277 3.102468 2.494088 1.091587 0.000000 6 C 2.462532 2.764800 3.454884 1.459340 2.168908 7 H 3.395658 3.831845 4.289611 2.168904 2.406972 8 C 2.920989 2.704172 3.993454 2.462536 3.395676 9 H 2.704196 2.101284 3.728336 2.764798 3.831845 10 H 3.993444 3.728295 5.060471 3.454890 4.289641 11 C 2.416303 2.419270 2.838364 2.862096 3.555666 12 H 2.504987 2.927827 2.673787 2.755459 3.124884 13 H 2.507087 2.229941 2.700923 3.385121 4.135485 14 C 3.119980 2.941855 3.847796 3.184156 3.981796 15 H 3.693445 3.203542 4.476522 3.890465 4.813209 16 H 3.688819 3.720940 4.455550 3.355274 3.976235 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342146 2.121278 0.000000 9 H 2.139537 3.102467 1.083875 0.000000 10 H 2.133377 2.494091 1.079841 1.807444 0.000000 11 C 3.183911 3.981350 3.119912 2.942124 3.847628 12 H 3.354712 3.975329 3.688471 3.721047 4.455018 13 H 3.890313 4.812871 3.693650 3.204132 4.476727 14 C 2.862154 3.555668 2.416239 2.419258 2.838178 15 H 3.385378 4.135820 2.507314 2.229964 2.701243 16 H 2.755589 3.124963 2.504674 2.927562 2.673121 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 H 1.081789 1.811659 0.000000 14 C 1.333691 2.125904 2.128156 0.000000 15 H 2.128154 3.098957 2.518406 1.081788 0.000000 16 H 2.125904 2.510083 3.098954 1.082494 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978102 3.4582797 2.2574545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9556091979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916128588153E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013215323 -0.005114832 0.005588688 2 1 -0.000276049 -0.000430685 -0.000050474 3 1 -0.001846439 -0.000509911 0.000826977 4 6 -0.001320952 -0.000841747 0.000193674 5 1 -0.000048776 0.000153851 -0.000177462 6 6 -0.001322498 0.000844218 0.000195708 7 1 -0.000049605 -0.000153694 -0.000176950 8 6 -0.013209300 0.005137181 0.005587797 9 1 -0.000275118 0.000431017 -0.000050673 10 1 -0.001845814 0.000513067 0.000826832 11 6 0.015313092 0.000444118 -0.005875898 12 1 0.000660207 -0.000037914 -0.000185739 13 1 0.000731328 -0.000047308 -0.000320501 14 6 0.015313492 -0.000470124 -0.005875856 15 1 0.000732087 0.000046005 -0.000320712 16 1 0.000659669 0.000036759 -0.000185409 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313492 RMS 0.004607892 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 = 0.002726855 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 = 2.08973 # 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 -0.502033 -1.465979 0.570576 2 1 0 -0.007062 -1.056715 1.443295 3 1 0 -0.398197 -2.537251 0.484268 4 6 0 -1.238760 -0.729639 -0.274122 5 1 0 -1.806372 -1.200028 -1.079551 6 6 0 -1.237524 0.731546 -0.274243 7 1 0 -1.804213 1.202756 -1.079843 8 6 0 -0.499698 1.466784 0.570454 9 1 0 -0.005555 1.056824 1.443317 10 1 0 -0.394059 2.537868 0.484002 11 6 0 1.642235 -0.667541 -0.312556 12 1 0 1.327515 -1.256418 -1.164436 13 1 0 2.023025 -1.261736 0.507116 14 6 0 1.643439 0.664979 -0.312206 15 1 0 2.025250 1.258053 0.507802 16 1 0 1.329853 1.254868 -1.163806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806849 0.000000 4 C 1.341073 2.138593 2.132876 0.000000 5 H 2.120130 3.102065 2.493322 1.091864 0.000000 6 C 2.466533 2.768005 3.459023 1.461186 2.168661 7 H 3.397308 3.834213 4.290801 2.168658 2.402785 8 C 2.932765 2.715251 4.006249 2.466536 3.397323 9 H 2.715272 2.113539 3.740496 2.768002 3.834212 10 H 4.006239 3.740459 5.075120 3.459028 4.290827 11 C 2.452614 2.440215 2.879949 2.881921 3.572775 12 H 2.530105 2.936194 2.708661 2.766934 3.135544 13 H 2.534100 2.244931 2.736745 3.395983 4.145552 14 C 3.150133 2.961446 3.880325 3.202105 3.996031 15 H 3.716377 3.219253 4.503108 3.900780 4.821119 16 H 3.710377 3.731987 4.481347 3.365647 3.983657 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.138589 3.102064 1.083574 0.000000 10 H 2.132878 2.493325 1.079747 1.806852 0.000000 11 C 3.201863 3.995591 3.150068 2.961711 3.880161 12 H 3.365096 3.982764 3.710038 3.732096 4.480823 13 H 3.900625 4.820779 3.716580 3.219833 4.503312 14 C 2.881982 3.572782 2.452553 2.440201 2.879767 15 H 3.396248 4.145897 2.534336 2.244962 2.737070 16 H 2.767058 3.135623 2.529787 2.935920 2.707994 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081634 1.810484 0.000000 14 C 1.332520 2.125528 2.127817 0.000000 15 H 2.127815 3.099319 2.519790 1.081633 0.000000 16 H 2.125527 2.511287 3.099317 1.082372 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725722 3.4027993 2.2305191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189864632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891739903699E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011910877 -0.004422122 0.004979349 2 1 -0.000324245 -0.000426095 0.000009578 3 1 -0.001749937 -0.000438761 0.000754272 4 6 -0.001338955 -0.000613407 0.000216145 5 1 -0.000066541 0.000136123 -0.000140396 6 6 -0.001340408 0.000615779 0.000217934 7 1 -0.000067255 -0.000135951 -0.000139957 8 6 -0.011905629 0.004442239 0.004978603 9 1 -0.000323386 0.000426551 0.000009415 10 1 -0.001749423 0.000441752 0.000754127 11 6 0.013940138 0.000301710 -0.005294718 12 1 0.000681762 -0.000028954 -0.000202977 13 1 0.000766113 -0.000037752 -0.000321971 14 6 0.013940556 -0.000325303 -0.005294597 15 1 0.000766758 0.000036395 -0.000322125 16 1 0.000681330 0.000027796 -0.000202682 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940556 RMS 0.004164723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442247 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 = 2.35103 # 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 -0.517422 -1.471543 0.576962 2 1 0 -0.012282 -1.063289 1.443942 3 1 0 -0.425402 -2.544235 0.495770 4 6 0 -1.240592 -0.730372 -0.273816 5 1 0 -1.807569 -1.197988 -1.081680 6 6 0 -1.239358 0.732282 -0.273935 7 1 0 -1.805420 1.200719 -1.081965 8 6 0 -0.515080 1.472373 0.576839 9 1 0 -0.010763 1.063405 1.443962 10 1 0 -0.421255 2.544899 0.495502 11 6 0 1.660330 -0.667099 -0.319383 12 1 0 1.338364 -1.256928 -1.167756 13 1 0 2.035343 -1.262333 0.502014 14 6 0 1.661534 0.664507 -0.319033 15 1 0 2.037579 1.258628 0.502697 16 1 0 1.340695 1.255360 -1.167121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079689 1.806349 0.000000 4 C 1.340198 2.137819 2.132346 0.000000 5 H 2.119057 3.101607 2.492211 1.092141 0.000000 6 C 2.470235 2.771442 3.462735 1.462655 2.168239 7 H 3.398817 3.836832 4.291664 2.168236 2.398708 8 C 2.943917 2.726584 4.018428 2.470237 3.398830 9 H 2.726601 2.126695 3.753140 2.771439 3.836832 10 H 4.018418 3.753108 5.089136 3.462739 4.291686 11 C 2.488607 2.462501 2.922053 2.901970 3.590162 12 H 2.556177 2.946643 2.745059 2.779820 3.147661 13 H 2.562420 2.262657 2.774631 3.408320 4.156946 14 C 3.180151 2.982452 3.913468 3.220259 4.010635 15 H 3.739970 3.237154 4.530793 3.912224 4.830152 16 H 3.732348 3.744907 4.507908 3.377006 3.992215 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119058 0.000000 9 H 2.137816 3.101605 1.083279 0.000000 10 H 2.132347 2.492215 1.079690 1.806351 0.000000 11 C 3.220020 4.010200 3.180089 2.982714 3.913307 12 H 3.376466 3.991336 3.732017 3.745018 4.507391 13 H 3.912066 4.829812 3.740171 3.237727 4.530998 14 C 2.902035 3.590176 2.488551 2.462488 2.921875 15 H 3.408594 4.157301 2.562665 2.262696 2.774961 16 H 2.779940 3.147742 2.555855 2.946360 2.744394 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081495 1.809404 0.000000 14 C 1.331607 2.125249 2.127572 0.000000 15 H 2.127571 3.099570 2.520962 1.081494 0.000000 16 H 2.125248 2.512289 3.099569 1.082266 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486532 3.3476068 2.2037695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810358913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869636093005E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010654982 -0.003769642 0.004394340 2 1 -0.000351097 -0.000404733 0.000052157 3 1 -0.001616693 -0.000366380 0.000672596 4 6 -0.001349548 -0.000445308 0.000242463 5 1 -0.000075614 0.000119432 -0.000112032 6 6 -0.001350861 0.000447608 0.000244004 7 1 -0.000076224 -0.000119259 -0.000111660 8 6 -0.010650493 0.003787619 0.004393712 9 1 -0.000350314 0.000405265 0.000052018 10 1 -0.001616294 0.000369142 0.000672466 11 6 0.012600755 0.000204770 -0.004730637 12 1 0.000674669 -0.000021680 -0.000207367 13 1 0.000770345 -0.000029412 -0.000312196 14 6 0.012601146 -0.000226032 -0.004730452 15 1 0.000770882 0.000028053 -0.000312305 16 1 0.000674324 0.000020555 -0.000207107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601146 RMS 0.003736475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326868 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61233 # 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 -0.532679 -1.476780 0.583219 2 1 0 -0.018478 -1.070134 1.445256 3 1 0 -0.453047 -2.550805 0.507073 4 6 0 -1.242652 -0.730955 -0.273444 5 1 0 -1.809002 -1.196005 -1.083598 6 6 0 -1.241420 0.732869 -0.273561 7 1 0 -1.806864 1.198738 -1.083877 8 6 0 -0.530331 1.477636 0.583095 9 1 0 -0.016945 1.070260 1.445274 10 1 0 -0.448893 2.551516 0.506801 11 6 0 1.678478 -0.666753 -0.326144 12 1 0 1.350143 -1.257355 -1.171418 13 1 0 2.048920 -1.262834 0.496550 14 6 0 1.679682 0.664129 -0.325794 15 1 0 2.051164 1.259104 0.497231 16 1 0 1.352468 1.255767 -1.170779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805942 0.000000 4 C 1.339473 2.137189 2.131792 0.000000 5 H 2.118045 3.101117 2.490850 1.092416 0.000000 6 C 2.473647 2.775021 3.466040 1.463824 2.167686 7 H 3.400170 3.839612 4.292205 2.167684 2.394744 8 C 2.954417 2.737965 4.029900 2.473649 3.400180 9 H 2.737979 2.140395 3.765969 2.775018 3.839612 10 H 4.029892 3.765941 5.102324 3.466043 4.292224 11 C 2.524342 2.486008 2.964339 2.922311 3.607820 12 H 2.583005 2.958911 2.782416 2.793929 3.160961 13 H 2.591899 2.282830 2.814040 3.422022 4.169521 14 C 3.210037 3.004669 3.946898 3.238679 4.025579 15 H 3.764134 3.256919 4.559231 3.924730 4.840193 16 H 3.754611 3.759382 4.534872 3.389237 4.001710 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.137186 3.101116 1.082992 0.000000 10 H 2.131794 2.490854 1.079662 1.805943 0.000000 11 C 3.238443 4.025149 3.209978 3.004928 3.946741 12 H 3.388707 4.000843 3.754287 3.759494 4.534363 13 H 3.924569 4.839852 3.764333 3.257484 4.559435 14 C 2.922378 3.607839 2.524288 2.485994 2.964166 15 H 3.422303 4.169884 2.592151 2.282876 2.814376 16 H 2.794044 3.161042 2.582680 2.958621 2.781752 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081373 1.808435 0.000000 14 C 1.330883 2.125036 2.127387 0.000000 15 H 2.127385 3.099740 2.521940 1.081372 0.000000 16 H 2.125035 2.513123 3.099740 1.082176 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261255 3.2927418 2.1772248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431389150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849769078142E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009466342 -0.003168263 0.003846517 2 1 -0.000363434 -0.000371519 0.000081823 3 1 -0.001460368 -0.000297407 0.000588029 4 6 -0.001357969 -0.000322870 0.000267088 5 1 -0.000078550 0.000103663 -0.000090704 6 6 -0.001359121 0.000325125 0.000268388 7 1 -0.000079067 -0.000103497 -0.000090392 8 6 -0.009462579 0.003184223 0.003845987 9 1 -0.000362733 0.000372093 0.000081701 10 1 -0.001460076 0.000299900 0.000587921 11 6 0.011323584 0.000138124 -0.004195527 12 1 0.000648207 -0.000015926 -0.000202614 13 1 0.000753072 -0.000022322 -0.000295233 14 6 0.011323934 -0.000157182 -0.004195292 15 1 0.000753509 0.000020999 -0.000295305 16 1 0.000647933 0.000014860 -0.000202387 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323934 RMS 0.003331146 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 = 0.002320796 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 = 2.87364 # 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 -0.547817 -1.481674 0.589348 2 1 0 -0.025606 -1.077081 1.447182 3 1 0 -0.480751 -2.556887 0.518054 4 6 0 -1.244982 -0.731419 -0.272997 5 1 0 -1.810623 -1.194087 -1.085371 6 6 0 -1.243752 0.733337 -0.273112 7 1 0 -1.808494 1.196823 -1.085644 8 6 0 -0.545464 1.482557 0.589223 9 1 0 -0.024060 1.077217 1.447198 10 1 0 -0.476592 2.557645 0.517780 11 6 0 1.696715 -0.666478 -0.332843 12 1 0 1.362696 -1.257712 -1.175345 13 1 0 2.063636 -1.263246 0.490791 14 6 0 1.697919 0.663823 -0.332492 15 1 0 2.065888 1.259490 0.491470 16 1 0 1.365017 1.256104 -1.174702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079658 1.805620 0.000000 4 C 1.338865 2.136674 2.131230 0.000000 5 H 2.117090 3.100613 2.489328 1.092686 0.000000 6 C 2.476779 2.778651 3.468960 1.464756 2.167041 7 H 3.401361 3.842465 4.292445 2.167040 2.390911 8 C 2.964232 2.749198 4.040588 2.476780 3.401369 9 H 2.749210 2.154299 3.778702 2.778648 3.842465 10 H 4.040581 3.778678 5.114533 3.468962 4.292461 11 C 2.559865 2.510672 3.006498 2.943022 3.625754 12 H 2.610433 2.972820 2.820239 2.809128 3.175232 13 H 2.622425 2.305271 2.854498 3.437029 4.183175 14 C 3.239797 3.027958 3.980327 3.257439 4.040857 15 H 3.788802 3.278307 4.588116 3.938273 4.851166 16 H 3.777067 3.775164 4.561927 3.402266 4.011995 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.136672 3.100613 1.082720 0.000000 10 H 2.131231 2.489331 1.079658 1.805621 0.000000 11 C 3.257206 4.040432 3.239740 3.028215 3.980174 12 H 3.401745 4.011139 3.776751 3.775277 4.561425 13 H 3.938109 4.850823 3.789000 3.278865 4.588321 14 C 2.943092 3.625778 2.559815 2.510658 3.006330 15 H 3.437316 4.183546 2.622684 2.305325 2.854838 16 H 2.809239 3.175314 2.610105 2.972523 2.819579 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807583 0.000000 14 C 1.330302 2.124870 2.127237 0.000000 15 H 2.127236 3.099848 2.522737 1.081265 0.000000 16 H 2.124870 2.513817 3.099848 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): 4.1050444 3.2382062 2.1508890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062052302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832045618316E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.008354281 -0.002621507 0.003341773 2 1 -0.000365801 -0.000330534 0.000102012 3 1 -0.001292261 -0.000234814 0.000504906 4 6 -0.001365791 -0.000234225 0.000286670 5 1 -0.000077370 0.000088724 -0.000074736 6 6 -0.001366777 0.000236457 0.000287745 7 1 -0.000077804 -0.000088571 -0.000074478 8 6 -0.008351197 0.002635585 0.003341326 9 1 -0.000365186 0.000331127 0.000101902 10 1 -0.001292063 0.000237016 0.000504822 11 6 0.010123574 0.000091965 -0.003695515 12 1 0.000609369 -0.000011478 -0.000191640 13 1 0.000721103 -0.000016479 -0.000274030 14 6 0.010123878 -0.000108966 -0.003695241 15 1 0.000721454 0.000015214 -0.000274072 16 1 0.000609154 0.000010485 -0.000191443 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123878 RMS 0.002952828 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 = 0.002372669 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 = 3.13494 # 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 -0.562841 -1.486204 0.595349 2 1 0 -0.033659 -1.083960 1.449688 3 1 0 -0.508156 -2.562422 0.528613 4 6 0 -1.247630 -0.731789 -0.272466 5 1 0 -1.812395 -1.192249 -1.087052 6 6 0 -1.246402 0.733711 -0.272579 7 1 0 -1.810275 1.194989 -1.087320 8 6 0 -0.560481 1.487112 0.595224 9 1 0 -0.032100 1.084110 1.449701 10 1 0 -0.503991 2.563227 0.528338 11 6 0 1.715077 -0.666257 -0.339481 12 1 0 1.375904 -1.258012 -1.179471 13 1 0 2.079406 -1.263576 0.484784 14 6 0 1.716282 0.663572 -0.339130 15 1 0 2.081665 1.259793 0.485463 16 1 0 1.378221 1.256383 -1.178824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805374 0.000000 4 C 1.338351 2.136250 2.130673 0.000000 5 H 2.116192 3.100109 2.487728 1.092946 0.000000 6 C 2.479632 2.782243 3.471514 1.465500 2.166341 7 H 3.402390 3.845306 4.292422 2.166339 2.387238 8 C 2.973317 2.760083 4.050420 2.479633 3.402398 9 H 2.760094 2.168071 3.791072 2.782241 3.845305 10 H 4.050413 3.791052 5.125651 3.471515 4.292436 11 C 2.595213 2.536469 3.048244 2.964189 3.643979 12 H 2.638331 2.988250 2.858097 2.825332 3.190316 13 H 2.653913 2.329880 2.895582 3.453316 4.197841 14 C 3.269432 3.052217 4.013495 3.276622 4.056478 15 H 3.813920 3.301136 4.617181 3.952855 4.863025 16 H 3.799631 3.792055 4.588794 3.416051 4.022965 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.136249 3.100108 1.082464 0.000000 10 H 2.130675 2.487731 1.079671 1.805375 0.000000 11 C 3.276391 4.056057 3.269379 3.052472 4.013345 12 H 3.415538 4.022119 3.799321 3.792171 4.588299 13 H 3.952689 4.862681 3.814116 3.301689 4.617387 14 C 2.964261 3.644008 2.595166 2.536456 3.048082 15 H 3.453610 4.198218 2.654178 2.329940 2.895927 16 H 2.825440 3.190399 2.638001 2.987947 2.857440 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806846 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127108 3.099911 2.523370 1.081174 0.000000 16 H 2.124739 2.514396 3.099911 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): 4.0854643 3.1839846 2.1247610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708771128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816343096864E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007323191 -0.002129600 0.002882291 2 1 -0.000360924 -0.000285129 0.000115038 3 1 -0.001121556 -0.000180287 0.000426309 4 6 -0.001372112 -0.000170203 0.000299228 5 1 -0.000073738 0.000074581 -0.000062642 6 6 -0.001372945 0.000172425 0.000300099 7 1 -0.000074097 -0.000074444 -0.000062431 8 6 -0.007320735 0.002141938 0.002881916 9 1 -0.000360400 0.000285724 0.000114939 10 1 -0.001121437 0.000182193 0.000426248 11 6 0.009007712 0.000059904 -0.003233400 12 1 0.000563242 -0.000008103 -0.000176675 13 1 0.000679428 -0.000011811 -0.000250647 14 6 0.009007973 -0.000075003 -0.003233098 15 1 0.000679705 0.000010621 -0.000250667 16 1 0.000563076 0.000007192 -0.000176505 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007973 RMS 0.002603420 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 = 0.002441096 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 = 3.39625 # 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 -0.577743 -1.490340 0.601222 2 1 0 -0.042644 -1.090605 1.452749 3 1 0 -0.534928 -2.567371 0.538670 4 6 0 -1.250652 -0.732083 -0.271849 5 1 0 -1.814296 -1.190512 -1.088685 6 6 0 -1.249425 0.734009 -0.271960 7 1 0 -1.812184 1.193255 -1.088947 8 6 0 -0.575379 1.491273 0.601096 9 1 0 -0.041073 1.090770 1.452760 10 1 0 -0.530760 2.568222 0.538393 11 6 0 1.733598 -0.666080 -0.346057 12 1 0 1.389674 -1.258266 -1.183737 13 1 0 2.096165 -1.263834 0.478569 14 6 0 1.734803 0.663364 -0.345705 15 1 0 2.098431 1.260021 0.479248 16 1 0 1.391987 1.256615 -1.183086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337914 2.135898 2.130137 0.000000 5 H 2.115359 3.099616 2.486123 1.093194 0.000000 6 C 2.482203 2.785706 3.473721 1.466093 2.165618 7 H 3.403263 3.848053 4.292183 2.165617 2.383768 8 C 2.981613 2.770417 4.059325 2.482204 3.403269 9 H 2.770426 2.181376 3.802821 2.785704 3.848053 10 H 4.059320 3.802804 5.135595 3.473723 4.292194 11 C 2.630406 2.563388 3.089314 2.985902 3.662523 12 H 2.666583 3.005113 2.895606 2.842487 3.206096 13 H 2.686286 2.356594 2.936915 3.470889 4.213475 14 C 3.298936 3.077363 4.046165 3.296311 4.072466 15 H 3.839436 3.325259 4.646185 3.968498 4.875752 16 H 3.822218 3.809886 4.615226 3.430570 4.034550 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115360 0.000000 9 H 2.135896 3.099615 1.082228 0.000000 10 H 2.130138 2.486126 1.079695 1.805193 0.000000 11 C 3.296084 4.072049 3.298885 3.077616 4.046020 12 H 3.430065 4.033713 3.821914 3.810003 4.614738 13 H 3.968330 4.875407 3.839632 3.325807 4.646392 14 C 2.985976 3.662556 2.630363 2.563375 3.089157 15 H 3.471187 4.213858 2.686556 2.356661 2.937266 16 H 2.842591 3.206180 2.666251 3.004804 2.894953 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806217 0.000000 14 C 1.329444 2.124634 2.126993 0.000000 15 H 2.126992 3.099939 2.523856 1.081097 0.000000 16 H 2.124634 2.514882 3.099939 1.081978 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): 4.0674460 3.1300590 2.0988408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376746958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802520060672E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006374935 -0.001691832 0.002468262 2 1 -0.000350309 -0.000238082 0.000122303 3 1 -0.000955576 -0.000134470 0.000354426 4 6 -0.001374569 -0.000123905 0.000303711 5 1 -0.000069003 0.000061284 -0.000053155 6 6 -0.001375260 0.000126120 0.000304399 7 1 -0.000069295 -0.000061162 -0.000052986 8 6 -0.006373052 0.001702574 0.002467953 9 1 -0.000349878 0.000238667 0.000122217 10 1 -0.000955515 0.000136090 0.000354383 11 6 0.007978350 0.000037682 -0.002810082 12 1 0.000513477 -0.000005576 -0.000159405 13 1 0.000631713 -0.000008196 -0.000226501 14 6 0.007978573 -0.000051036 -0.002809762 15 1 0.000631928 0.000007090 -0.000226504 16 1 0.000513351 0.000004751 -0.000159259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978573 RMS 0.002283584 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 = 0.002496438 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 = 3.65755 # 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 -0.592510 -1.494048 0.606962 2 1 0 -0.052565 -1.096848 1.456343 3 1 0 -0.560770 -2.571705 0.548169 4 6 0 -1.254105 -0.732316 -0.271143 5 1 0 -1.816327 -1.188904 -1.090296 6 6 0 -1.252880 0.734248 -0.271253 7 1 0 -1.814223 1.191651 -1.090554 8 6 0 -0.590142 1.495005 0.606835 9 1 0 -0.050983 1.097029 1.456351 10 1 0 -0.556598 2.572599 0.547892 11 6 0 1.752306 -0.665937 -0.352566 12 1 0 1.403929 -1.258482 -1.188087 13 1 0 2.113863 -1.264027 0.472178 14 6 0 1.753512 0.663189 -0.352213 15 1 0 2.116135 1.260183 0.472856 16 1 0 1.406238 1.256808 -1.187432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337540 2.135601 2.129634 0.000000 5 H 2.114599 3.099145 2.484579 1.093425 0.000000 6 C 2.484483 2.788952 3.475600 1.466564 2.164906 7 H 3.403986 3.850629 4.291783 2.164905 2.380555 8 C 2.989054 2.779991 4.067239 2.484483 3.403991 9 H 2.779999 2.193877 3.813697 2.788950 3.850629 10 H 4.067235 3.813682 5.144306 3.475601 4.291793 11 C 2.665450 2.591407 3.129472 3.008246 3.681424 12 H 2.695081 3.023327 2.932436 2.860556 3.222492 13 H 2.719473 2.385360 2.978164 3.489764 4.230055 14 C 3.328289 3.103307 4.078128 3.316590 4.088859 15 H 3.865298 3.350537 4.674917 3.985236 4.889348 16 H 3.844743 3.828491 4.641007 3.445813 4.046711 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135599 3.099145 1.082014 0.000000 10 H 2.129634 2.484581 1.079726 1.805064 0.000000 11 C 3.316364 4.088445 3.328240 3.103559 4.077987 12 H 3.445314 4.045882 3.844445 3.828610 4.640525 13 H 3.985066 4.889002 3.865493 3.351081 4.675126 14 C 3.008321 3.681460 2.665409 2.591394 3.129320 15 H 3.490067 4.230444 2.719747 2.385431 2.978518 16 H 2.860657 3.222576 2.694748 3.023014 2.931788 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805690 0.000000 14 C 1.329127 2.124551 2.126884 0.000000 15 H 2.126883 3.099942 2.524211 1.081034 0.000000 16 H 2.124550 2.515292 3.099943 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): 4.0510580 3.0764213 2.0731336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070937959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790423684435E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005510069 -0.001307528 0.002098714 2 1 -0.000334782 -0.000191742 0.000124618 3 1 -0.000799989 -0.000097233 0.000290720 4 6 -0.001370084 -0.000090276 0.000299857 5 1 -0.000064229 0.000048958 -0.000045247 6 6 -0.001370656 0.000092480 0.000300395 7 1 -0.000064463 -0.000048850 -0.000045114 8 6 -0.005508690 0.001316815 0.002098457 9 1 -0.000334439 0.000192306 0.000124542 10 1 -0.000799974 0.000098585 0.000290692 11 6 0.007035163 0.000022396 -0.002425385 12 1 0.000462685 -0.000003697 -0.000141093 13 1 0.000580708 -0.000005476 -0.000202570 14 6 0.007035353 -0.000034156 -0.002425057 15 1 0.000580871 0.000004460 -0.000202560 16 1 0.000462592 0.000002958 -0.000140969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035353 RMS 0.001993240 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 = 0.002520888 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 = 3.91885 # 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 -0.607117 -1.497291 0.612564 2 1 0 -0.063401 -1.102523 1.460430 3 1 0 -0.585426 -2.575406 0.557085 4 6 0 -1.258045 -0.732499 -0.270355 5 1 0 -1.818511 -1.187453 -1.091897 6 6 0 -1.256822 0.734438 -0.270463 7 1 0 -1.816413 1.190204 -1.092151 8 6 0 -0.604746 1.498273 0.612437 9 1 0 -0.061809 1.102723 1.460437 10 1 0 -0.581254 2.576343 0.556806 11 6 0 1.771223 -0.665821 -0.358998 12 1 0 1.418600 -1.258668 -1.192469 13 1 0 2.132457 -1.264164 0.465638 14 6 0 1.772429 0.663042 -0.358644 15 1 0 2.134733 1.260288 0.466316 16 1 0 1.420907 1.256971 -1.191811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135347 2.129173 0.000000 5 H 2.113921 3.098709 2.483153 1.093634 0.000000 6 C 2.486457 2.791894 3.477165 1.466938 2.164235 7 H 3.404567 3.852962 4.291285 2.164234 2.377658 8 C 2.995565 2.788600 4.074101 2.486457 3.404571 9 H 2.788606 2.205247 3.823461 2.791892 3.852962 10 H 4.074098 3.823449 5.151751 3.477166 4.291292 11 C 2.700328 2.620471 3.168520 3.031298 3.700733 12 H 2.723714 3.042792 2.968310 2.879511 3.239456 13 H 2.753397 2.416098 3.019041 3.509965 4.247581 14 C 3.357458 3.129940 4.109208 3.337530 4.105708 15 H 3.891448 3.376823 4.703197 4.003103 4.903836 16 H 3.867119 3.847696 4.665954 3.461771 4.059436 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135346 3.098708 1.081825 0.000000 10 H 2.129174 2.483155 1.079760 1.804973 0.000000 11 C 3.337307 4.105298 3.357412 3.130191 4.109072 12 H 3.461279 4.058615 3.866826 3.847816 4.665479 13 H 4.002932 4.903489 3.891643 3.377363 4.703407 14 C 3.031375 3.700773 2.700290 2.620458 3.168374 15 H 3.510272 4.247975 2.753676 2.416174 3.019399 16 H 2.879610 3.239542 2.723381 3.042475 2.967667 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805253 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124483 2.515641 3.099930 1.081890 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363724 3.0230823 2.0476512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796605698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779895519348E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004728372 -0.000976290 0.001771884 2 1 -0.000314898 -0.000148117 0.000122498 3 1 -0.000658909 -0.000067884 0.000235956 4 6 -0.001355555 -0.000065661 0.000288204 5 1 -0.000060195 0.000037786 -0.000038144 6 6 -0.001356020 0.000067841 0.000288612 7 1 -0.000060380 -0.000037690 -0.000038040 8 6 -0.004727434 0.000984264 0.001771676 9 1 -0.000314637 0.000148651 0.000122435 10 1 -0.000658925 0.000068995 0.000235939 11 6 0.006176313 0.000012015 -0.002078520 12 1 0.000412702 -0.000002300 -0.000122671 13 1 0.000528539 -0.000003482 -0.000179545 14 6 0.006176476 -0.000022329 -0.002078196 15 1 0.000528661 0.000002557 -0.000179524 16 1 0.000412635 0.000001644 -0.000122565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176476 RMS 0.001731821 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 = 0.002508243 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 = 4.18015 # 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 -0.621533 -1.500036 0.618018 2 1 0 -0.075093 -1.107482 1.464949 3 1 0 -0.608705 -2.578471 0.565420 4 6 0 -1.262523 -0.732643 -0.269490 5 1 0 -1.820898 -1.186190 -1.093475 6 6 0 -1.261301 0.734589 -0.269597 7 1 0 -1.818807 1.188944 -1.093725 8 6 0 -0.619160 1.501043 0.617890 9 1 0 -0.073492 1.107702 1.464954 10 1 0 -0.604532 2.579447 0.565141 11 6 0 1.790359 -0.665728 -0.365338 12 1 0 1.433625 -1.258830 -1.196833 13 1 0 2.151902 -1.264256 0.458976 14 6 0 1.791565 0.662917 -0.364983 15 1 0 2.154183 1.260346 0.459656 16 1 0 1.435929 1.257110 -1.196170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336948 2.135129 2.128764 0.000000 5 H 2.113335 3.098317 2.481893 1.093818 0.000000 6 C 2.488114 2.794453 3.478434 1.467233 2.163635 7 H 3.405017 3.854988 4.290749 2.163634 2.375135 8 C 3.001080 2.796055 4.079865 2.488114 3.405020 9 H 2.796059 2.215185 3.831904 2.794452 3.854988 10 H 4.079862 3.831894 5.157920 3.478435 4.290755 11 C 2.735011 2.650474 3.206307 3.055119 3.720516 12 H 2.752369 3.063367 3.003015 2.899319 3.256974 13 H 2.787980 2.448687 3.059321 3.531512 4.266069 14 C 3.386400 3.157116 4.139269 3.359191 4.123080 15 H 3.917829 3.403953 4.730883 4.022131 4.919250 16 H 3.889252 3.867304 4.689926 3.478433 4.072736 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135128 3.098316 1.081660 0.000000 10 H 2.128764 2.481895 1.079793 1.804910 0.000000 11 C 3.358970 4.122673 3.386357 3.157367 4.139137 12 H 3.477946 4.071921 3.888964 3.867426 4.689457 13 H 4.021959 4.918903 3.918024 3.404490 4.731094 14 C 3.055197 3.720559 2.734976 2.650461 3.206166 15 H 3.531821 4.266467 2.788261 2.448767 3.059683 16 H 2.899416 3.257061 2.752036 3.063047 3.002378 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804898 0.000000 14 C 1.328645 2.124431 2.126675 0.000000 15 H 2.126674 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515941 3.099905 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): 4.0234544 2.9700774 2.0224112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559434024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770776331060E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004028905 -0.000697759 0.001485336 2 1 -0.000291245 -0.000108869 0.000116438 3 1 -0.000534944 -0.000045398 0.000190212 4 6 -0.001328492 -0.000047483 0.000270110 5 1 -0.000057364 0.000027965 -0.000031362 6 6 -0.001328869 0.000049618 0.000270416 7 1 -0.000057506 -0.000027876 -0.000031284 8 6 -0.004028337 0.000704559 0.001485170 9 1 -0.000291059 0.000109367 0.000116388 10 1 -0.000534979 0.000046297 0.000190202 11 6 0.005399101 0.000005077 -0.001768306 12 1 0.000364780 -0.000001251 -0.000104803 13 1 0.000476879 -0.000002049 -0.000157921 14 6 0.005399239 -0.000014085 -0.001767990 15 1 0.000476970 0.000001214 -0.000157894 16 1 0.000364733 0.000000673 -0.000104714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399239 RMS 0.001498358 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 = 0.002463674 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 = 4.44144 # 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 -0.635724 -1.502259 0.623310 2 1 0 -0.087533 -1.111605 1.469810 3 1 0 -0.630485 -2.580908 0.573210 4 6 0 -1.267579 -0.732755 -0.268559 5 1 0 -1.823569 -1.185138 -1.095000 6 6 0 -1.266359 0.734708 -0.268665 7 1 0 -1.821483 1.187896 -1.095246 8 6 0 -0.633349 1.503289 0.623182 9 1 0 -0.085925 1.111846 1.469812 10 1 0 -0.626312 2.581921 0.572930 11 6 0 1.809716 -0.665652 -0.371569 12 1 0 1.448935 -1.258972 -1.201123 13 1 0 2.172161 -1.264309 0.452219 14 6 0 1.810923 0.662809 -0.371213 15 1 0 2.174445 1.260363 0.452899 16 1 0 1.451237 1.257227 -1.200457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128411 0.000000 5 H 2.112848 3.097979 2.480836 1.093974 0.000000 6 C 2.489446 2.796569 3.479425 1.467464 2.163128 7 H 3.405348 3.856656 4.290234 2.163128 2.373035 8 C 3.005549 2.802207 4.084504 2.489446 3.405350 9 H 2.802211 2.223451 3.838863 2.796568 3.856656 10 H 4.084502 3.838855 5.162831 3.479426 4.290239 11 C 2.769454 2.681251 3.242744 3.079750 3.740852 12 H 2.780927 3.084856 3.036406 2.919937 3.275057 13 H 2.823138 2.482947 3.098853 3.554417 4.285558 14 C 3.415067 3.184658 4.168226 3.381614 4.141051 15 H 3.944385 3.431747 4.757885 4.042345 4.935644 16 H 3.911048 3.887095 4.712828 3.495773 4.086640 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.134938 3.097978 1.081520 0.000000 10 H 2.128412 2.480837 1.079825 1.804865 0.000000 11 C 3.381396 4.140647 3.415027 3.184909 4.168099 12 H 3.495291 4.085830 3.910765 3.887219 4.712364 13 H 4.042173 4.935296 3.944580 3.432282 4.758099 14 C 3.079829 3.740898 2.769422 2.681239 3.242609 15 H 3.554729 4.285959 2.823423 2.483031 3.099220 16 H 2.920032 3.275145 2.780594 3.084533 3.035774 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126574 0.000000 15 H 2.126573 3.099872 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123483 2.9174685 1.9974337 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365218137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762910386542E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003409813 -0.000471105 0.001236024 2 1 -0.000264604 -0.000075257 0.000107082 3 1 -0.000429224 -0.000028620 0.000152908 4 6 -0.001287549 -0.000033956 0.000247658 5 1 -0.000055868 0.000019658 -0.000024702 6 6 -0.001287853 0.000036026 0.000247881 7 1 -0.000055975 -0.000019574 -0.000024644 8 6 -0.003409540 0.000476864 0.001235895 9 1 -0.000264481 0.000075711 0.000107043 10 1 -0.000429271 0.000029341 0.000152903 11 6 0.004700247 0.000000519 -0.001493258 12 1 0.000319712 -0.000000444 -0.000087919 13 1 0.000427053 -0.000001029 -0.000138050 14 6 0.004700366 -0.000008354 -0.001492957 15 1 0.000427119 0.000000282 -0.000138021 16 1 0.000319680 -0.000000061 -0.000087843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700366 RMS 0.001291516 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 = 0.002400591 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 = 4.70273 # 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 -0.649654 -1.503954 0.628423 2 1 0 -0.100564 -1.114816 1.474890 3 1 0 -0.650727 -2.582742 0.580504 4 6 0 -1.273240 -0.732840 -0.267570 5 1 0 -1.826627 -1.184312 -1.096418 6 6 0 -1.272020 0.734803 -0.267675 7 1 0 -1.824546 1.187075 -1.096662 8 6 0 -0.647278 1.505008 0.628293 9 1 0 -0.098951 1.115080 1.474891 10 1 0 -0.646556 2.583789 0.580224 11 6 0 1.829287 -0.665592 -0.377668 12 1 0 1.464457 -1.259098 -1.205286 13 1 0 2.193199 -1.264333 0.445386 14 6 0 1.830495 0.662716 -0.377311 15 1 0 2.195487 1.260350 0.446068 16 1 0 1.466758 1.257329 -1.204616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128119 0.000000 5 H 2.112465 3.097700 2.480003 1.094099 0.000000 6 C 2.490454 2.798202 3.480160 1.467643 2.162731 7 H 3.405572 3.857939 4.289785 2.162731 2.371388 8 C 3.008962 2.806974 4.088030 2.490454 3.405574 9 H 2.806977 2.229897 3.844251 2.798202 3.857939 10 H 4.088028 3.844245 5.166533 3.480161 4.289788 11 C 2.803608 2.712583 3.277809 3.105208 3.761832 12 H 2.809254 3.107001 3.068401 2.941300 3.293733 13 H 2.858800 2.518647 3.137575 3.578685 4.306108 14 C 3.443414 3.212361 4.196054 3.404818 4.159707 15 H 3.971077 3.460020 4.784178 4.063761 4.953083 16 H 3.932418 3.906830 4.734610 3.513746 4.101183 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.134769 3.097700 1.081404 0.000000 10 H 2.128119 2.480004 1.079852 1.804829 0.000000 11 C 3.404602 4.159305 3.443376 3.212611 4.195931 12 H 3.513270 4.100378 3.932139 3.906957 4.734153 13 H 4.063588 4.952735 3.971273 3.460554 4.784394 14 C 3.105289 3.761880 2.803579 2.712572 3.277678 15 H 3.578999 4.306512 2.859087 2.518735 3.137944 16 H 2.941394 3.293823 2.808923 3.106676 3.067775 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080898 1.804386 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126475 3.099837 2.524684 1.080897 0.000000 16 H 2.124357 2.516427 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030610 2.8653409 1.9727353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219194401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756149195046E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868040 -0.000294442 0.001020418 2 1 -0.000235980 -0.000048042 0.000095287 3 1 -0.000341519 -0.000016463 0.000122934 4 6 -0.001232831 -0.000023837 0.000223338 5 1 -0.000055551 0.000012956 -0.000018200 6 6 -0.001233072 0.000025818 0.000223494 7 1 -0.000055628 -0.000012874 -0.000018160 8 6 -0.002867995 0.000299290 0.001020322 9 1 -0.000235910 0.000048448 0.000095260 10 1 -0.000341568 0.000017037 0.000122929 11 6 0.004075975 -0.000002441 -0.001251575 12 1 0.000277935 0.000000207 -0.000072252 13 1 0.000380073 -0.000000293 -0.000120173 14 6 0.004076077 -0.000004348 -0.001251292 15 1 0.000380120 -0.000000372 -0.000120144 16 1 0.000277914 -0.000000645 -0.000072186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076077 RMS 0.001109611 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 = 0.002334724 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 = 4.96402 # 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 -0.663291 -1.505139 0.633331 2 1 0 -0.113988 -1.117106 1.480049 3 1 0 -0.669472 -2.584017 0.587357 4 6 0 -1.279517 -0.732905 -0.266528 5 1 0 -1.830195 -1.183713 -1.097663 6 6 0 -1.278298 0.734878 -0.266633 7 1 0 -1.828118 1.186480 -1.097905 8 6 0 -0.660915 1.506216 0.633202 9 1 0 -0.112372 1.117392 1.480049 10 1 0 -0.665303 2.585097 0.587077 11 6 0 1.849058 -0.665543 -0.383611 12 1 0 1.480103 -1.259209 -1.209259 13 1 0 2.214997 -1.264333 0.438493 14 6 0 1.850266 0.662635 -0.383253 15 1 0 2.217288 1.260313 0.439177 16 1 0 1.482403 1.257416 -1.208585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112184 3.097484 2.479400 1.094194 0.000000 6 C 2.491153 2.799350 3.480666 1.467783 2.162450 7 H 3.405703 3.858834 4.289432 2.162450 2.370194 8 C 3.011356 2.810356 4.090499 2.491153 3.405705 9 H 2.810358 2.234499 3.848077 2.799350 3.858834 10 H 4.090498 3.848072 5.169116 3.480666 4.289435 11 C 2.837426 2.744210 3.311543 3.131489 3.783553 12 H 2.837210 3.129489 3.098971 2.963316 3.313040 13 H 2.894908 2.555521 3.175514 3.604317 4.327801 14 C 3.471405 3.240010 4.222785 3.428804 4.179136 15 H 3.997894 3.488608 4.809804 4.086390 4.971646 16 H 3.953272 3.926267 4.755269 3.532286 4.116396 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079875 1.804796 0.000000 11 C 3.428589 4.178736 3.471370 3.240262 4.222666 12 H 3.531814 4.115595 3.952999 3.926396 4.754817 13 H 4.086216 4.971297 3.998091 3.489141 4.810023 14 C 3.131571 3.783603 2.837400 2.744202 3.311418 15 H 3.604632 4.328208 2.895197 2.555612 3.175887 16 H 2.963409 3.313130 2.836881 3.129163 3.098351 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126381 3.099802 2.524648 1.080886 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955465 2.8137959 1.9483228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125197981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354492623E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399155 -0.000164320 0.000834741 2 1 -0.000206528 -0.000027422 0.000082064 3 1 -0.000270478 -0.000008000 0.000098882 4 6 -0.001165912 -0.000016252 0.000199590 5 1 -0.000056050 0.000007848 -0.000012043 6 6 -0.001166096 0.000018125 0.000199691 7 1 -0.000056101 -0.000007766 -0.000012017 8 6 -0.002399268 0.000168379 0.000834671 9 1 -0.000206500 0.000027779 0.000082047 10 1 -0.000270528 0.000008454 0.000098878 11 6 0.003521980 -0.000004382 -0.001041115 12 1 0.000239618 0.000000772 -0.000057868 13 1 0.000336655 0.000000273 -0.000104442 14 6 0.003522070 -0.000001479 -0.001040855 15 1 0.000336688 -0.000000862 -0.000104412 16 1 0.000239605 -0.000001149 -0.000057812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522070 RMS 0.000950662 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 = 0.002279631 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 = 5.22531 # 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 -0.676607 -1.505863 0.638005 2 1 0 -0.127581 -1.118534 1.485132 3 1 0 -0.686826 -2.584803 0.593804 4 6 0 -1.286409 -0.732953 -0.265432 5 1 0 -1.834406 -1.183324 -1.098660 6 6 0 -1.285192 0.734937 -0.265536 7 1 0 -1.832331 1.186098 -1.098900 8 6 0 -0.674233 1.506962 0.637875 9 1 0 -0.125964 1.118843 1.485131 10 1 0 -0.682660 2.585912 0.593523 11 6 0 1.869010 -0.665505 -0.389372 12 1 0 1.495767 -1.259308 -1.212973 13 1 0 2.237558 -1.264318 0.431544 14 6 0 1.870219 0.662563 -0.389012 15 1 0 2.239851 1.260258 0.432230 16 1 0 1.498065 1.257490 -1.212295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491575 2.800045 3.480974 1.467890 2.162280 7 H 3.405758 3.859368 4.289186 2.162280 2.369423 8 C 3.012826 2.812455 4.092022 2.491574 3.405759 9 H 2.812456 2.237378 3.850458 2.800045 3.859368 10 H 4.092020 3.850454 5.170716 3.480974 4.289189 11 C 2.870866 2.775856 3.344045 3.158573 3.806116 12 H 2.864632 3.151959 3.128113 2.985865 3.333000 13 H 2.931438 2.593296 3.212792 3.631318 4.350744 14 C 3.499022 3.267404 4.248504 3.453554 4.199421 15 H 4.024860 3.517384 4.834878 4.110247 4.991421 16 H 3.973528 3.945165 4.774825 3.551297 4.132293 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479016 1.079894 1.804762 0.000000 11 C 3.453341 4.199023 3.498991 3.267657 4.248390 12 H 3.550828 4.131496 3.973259 3.945298 4.774378 13 H 4.110074 4.991071 4.025058 3.517917 4.835099 14 C 3.158655 3.806166 2.870843 2.775851 3.343925 15 H 3.631634 4.351152 2.931730 2.593392 3.213167 16 H 2.985956 3.333091 2.864305 3.151635 3.127498 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804082 0.000000 14 C 1.328068 2.124315 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124314 2.516799 3.099770 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): 3.9896990 2.7629417 1.9241884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084973634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400217432E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997385 -0.000075470 0.000675285 2 1 -0.000177408 -0.000013031 0.000068430 3 1 -0.000214003 -0.000002472 0.000079338 4 6 -0.001089537 -0.000010578 0.000178293 5 1 -0.000056915 0.000004219 -0.000006460 6 6 -0.001089670 0.000012329 0.000178349 7 1 -0.000056944 -0.000004135 -0.000006446 8 6 -0.001997599 0.000078852 0.000675235 9 1 -0.000177409 0.000013338 0.000068422 10 1 -0.000214050 0.000002832 0.000079334 11 6 0.003033423 -0.000005729 -0.000859412 12 1 0.000204759 0.000001319 -0.000044703 13 1 0.000297232 0.000000770 -0.000090933 14 6 0.003033502 0.000000686 -0.000859174 15 1 0.000297254 -0.000001289 -0.000090904 16 1 0.000204752 -0.000001640 -0.000044655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033502 RMS 0.000812497 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 = 0.002247876 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 = 5.48660 # 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 -0.689584 -1.506201 0.642407 2 1 0 -0.141114 -1.119227 1.489986 3 1 0 -0.702938 -2.585186 0.599846 4 6 0 -1.293907 -0.732988 -0.264269 5 1 0 -1.839388 -1.183115 -1.099331 6 6 0 -1.292690 0.734984 -0.264373 7 1 0 -1.837314 1.185896 -1.099571 8 6 0 -0.687211 1.507322 0.642277 9 1 0 -0.139498 1.119560 1.489985 10 1 0 -0.698774 2.586322 0.599565 11 6 0 1.889126 -0.665475 -0.394924 12 1 0 1.511317 -1.259395 -1.216343 13 1 0 2.260916 -1.264293 0.424527 14 6 0 1.890335 0.662499 -0.394563 15 1 0 2.263211 1.260192 0.425215 16 1 0 1.513614 1.257553 -1.215661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405753 3.859597 4.289043 2.162207 2.369013 8 C 3.013524 2.813466 4.092758 2.491765 3.405754 9 H 2.813468 2.238787 3.851617 2.800357 3.859598 10 H 4.092758 3.851614 5.171510 3.481122 4.289045 11 C 2.903898 2.807251 3.375449 3.186429 3.829616 12 H 2.891336 3.174018 3.155818 3.008792 3.353614 13 H 2.968407 2.631729 3.249604 3.659711 4.375068 14 C 3.526265 3.294368 4.273333 3.479045 4.220642 15 H 4.052049 3.546287 4.859575 4.135365 5.012515 16 H 3.993098 3.963299 4.793309 3.570655 4.148857 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478816 1.079907 1.804724 0.000000 11 C 3.478834 4.220244 3.526237 3.294624 4.273222 12 H 3.570189 4.148062 3.992833 3.963436 4.792866 13 H 4.135191 5.012164 4.052248 3.546822 4.859799 14 C 3.186511 3.829667 2.903878 2.807249 3.375333 15 H 3.660029 4.375478 2.968700 2.631829 3.249981 16 H 3.008882 3.353705 2.891012 3.173695 3.155208 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126209 0.000000 15 H 2.126208 3.099738 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853573 2.7128836 1.9003086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097991011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173343339E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001655946 -0.000020915 0.000538740 2 1 -0.000149614 -0.000004021 0.000055244 3 1 -0.000169652 0.000000754 0.000063127 4 6 -0.001007136 -0.000006315 0.000160392 5 1 -0.000057730 0.000001855 -0.000001627 6 6 -0.001007225 0.000007933 0.000160411 7 1 -0.000057743 -0.000001770 -0.000001622 8 6 -0.001656210 0.000023720 0.000538708 9 1 -0.000149635 0.000004280 0.000055243 10 1 -0.000169694 -0.000000467 0.000063122 11 6 0.002605060 -0.000006810 -0.000703745 12 1 0.000173239 0.000001921 -0.000032580 13 1 0.000261953 0.000001295 -0.000079685 14 6 0.002605131 0.000002485 -0.000703531 15 1 0.000261968 -0.000001751 -0.000079658 16 1 0.000173235 -0.000002193 -0.000032540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605131 RMS 0.000692904 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 = 0.002261524 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 = 5.74789 # 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 -0.702205 -1.506249 0.646491 2 1 0 -0.154364 -1.119363 1.494465 3 1 0 -0.717970 -2.585271 0.605451 4 6 0 -1.301994 -0.733013 -0.263019 5 1 0 -1.845267 -1.183044 -1.099601 6 6 0 -1.300778 0.735022 -0.263123 7 1 0 -1.843194 1.185833 -1.099841 8 6 0 -0.699834 1.507392 0.646361 9 1 0 -0.152750 1.119719 1.494464 10 1 0 -0.713811 2.586433 0.605169 11 6 0 1.909387 -0.665451 -0.400240 12 1 0 1.526587 -1.259471 -1.219267 13 1 0 2.285147 -1.264261 0.417412 14 6 0 1.910596 0.662442 -0.399877 15 1 0 2.287444 1.260118 0.418104 16 1 0 1.528885 1.257606 -1.218582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491783 2.800380 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288983 2.162207 2.368878 8 C 3.013642 2.813656 4.092907 2.491783 3.405707 9 H 2.813657 2.239082 3.851852 2.800379 3.859598 10 H 4.092907 3.851850 5.171705 3.481153 4.288984 11 C 2.936495 2.838136 3.405896 3.215022 3.854145 12 H 2.917099 3.195242 3.182040 3.031904 3.374842 13 H 3.005878 2.670627 3.286204 3.689552 4.400936 14 C 3.553145 3.320756 4.297404 3.505248 4.242869 15 H 4.079577 3.575319 4.884120 4.161798 5.035053 16 H 4.011876 3.980443 4.810733 3.590200 4.166032 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505038 4.242471 3.553119 3.321016 4.297297 12 H 3.589737 4.165237 4.011614 3.980585 4.810293 13 H 4.161625 5.034701 4.079778 3.575855 4.884346 14 C 3.215105 3.854196 2.936478 2.838138 3.405785 15 H 3.689869 4.401345 3.006173 2.670732 3.286583 16 H 3.031994 3.374932 2.916778 3.194922 3.181435 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126130 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823247 2.6637195 1.8766497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162046616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573659193E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367525 0.000007459 0.000422335 2 1 -0.000123890 0.000000788 0.000043101 3 1 -0.000134998 0.000002260 0.000049449 4 6 -0.000922281 -0.000003104 0.000145870 5 1 -0.000058196 0.000000486 0.000002370 6 6 -0.000922327 0.000004586 0.000145858 7 1 -0.000058195 -0.000000400 0.000002367 8 6 -0.001367807 -0.000005144 0.000422319 9 1 -0.000123924 -0.000000571 0.000043106 10 1 -0.000135033 -0.000002031 0.000049442 11 6 0.002231375 -0.000007899 -0.000571264 12 1 0.000144922 0.000002669 -0.000021233 13 1 0.000230755 0.000001960 -0.000070737 14 6 0.002231440 0.000004199 -0.000571072 15 1 0.000230764 -0.000002360 -0.000070713 16 1 0.000144919 -0.000002897 -0.000021199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231440 RMS 0.000589749 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 = 0.002393982 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 = 6.00918 # 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 -0.714453 -1.506110 0.650210 2 1 0 -0.167116 -1.119139 1.498433 3 1 0 -0.732079 -2.585163 0.610556 4 6 0 -1.310657 -0.733030 -0.261659 5 1 0 -1.852160 -1.183062 -1.099400 6 6 0 -1.309442 0.735053 -0.261764 7 1 0 -1.850086 1.185862 -1.099640 8 6 0 -0.712085 1.507274 0.650079 9 1 0 -0.165507 1.119518 1.498433 10 1 0 -0.727923 2.586348 0.610274 11 6 0 1.929775 -0.665433 -0.405291 12 1 0 1.541370 -1.259536 -1.221616 13 1 0 2.310374 -1.264227 0.410146 14 6 0 1.930985 0.662390 -0.404926 15 1 0 2.312673 1.260041 0.410841 16 1 0 1.543668 1.257649 -1.220926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478793 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 H 3.405635 3.859456 4.288978 2.162254 2.368925 8 C 3.013385 2.813315 4.092676 2.491690 3.405636 9 H 2.813316 2.238657 3.851491 2.800219 3.859456 10 H 4.092676 3.851489 5.171513 3.481109 4.288980 11 C 2.968629 2.868269 3.435517 3.244318 3.879788 12 H 2.941643 3.215167 3.206666 3.054961 3.396591 13 H 3.043963 2.709866 3.322883 3.720935 4.428544 14 C 3.579671 3.346438 4.320846 3.532133 4.266166 15 H 4.107600 3.604539 4.908766 4.189643 5.059190 16 H 4.029717 3.996350 4.827064 3.609732 4.183716 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.531924 4.265767 3.579649 3.346703 4.320742 12 H 3.609271 4.182921 4.029459 3.996497 4.826628 13 H 4.189469 5.058836 4.107803 3.605078 4.908995 14 C 3.244401 3.879838 2.968616 2.868278 3.435409 15 H 3.721253 4.428952 3.044260 2.709977 3.323264 16 H 3.055050 3.396679 2.941325 3.214852 3.206066 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080902 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099693 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): 3.9804013 2.6155380 1.8531776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274620050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512792726E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124867 0.000018011 0.000323809 2 1 -0.000100694 0.000002687 0.000032304 3 1 -0.000107866 0.000002605 0.000037856 4 6 -0.000838204 -0.000000701 0.000133988 5 1 -0.000058150 -0.000000180 0.000005554 6 6 -0.000838219 0.000002048 0.000133954 7 1 -0.000058138 0.000000267 0.000005544 8 6 -0.001125137 -0.000016107 0.000323802 9 1 -0.000100734 -0.000002511 0.000032314 10 1 -0.000107896 -0.000002421 0.000037849 11 6 0.001906863 -0.000009272 -0.000459123 12 1 0.000119685 0.000003693 -0.000010285 13 1 0.000203375 0.000002909 -0.000064191 14 6 0.001906922 0.000006114 -0.000458952 15 1 0.000203379 -0.000003259 -0.000064169 16 1 0.000119682 -0.000003882 -0.000010256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906922 RMS 0.000501080 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 = 0.002829111 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 = 6.27047 # 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 -0.726305 -1.505878 0.653510 2 1 0 -0.179168 -1.118739 1.501759 3 1 0 -0.745390 -2.584957 0.615091 4 6 0 -1.319886 -0.733042 -0.260166 5 1 0 -1.860180 -1.183126 -1.098661 6 6 0 -1.318670 0.735079 -0.260271 7 1 0 -1.858104 1.185938 -1.098904 8 6 0 -0.723941 1.507062 0.653379 9 1 0 -0.177565 1.119139 1.501760 10 1 0 -0.741236 2.586165 0.614807 11 6 0 1.950266 -0.665420 -0.410042 12 1 0 1.555400 -1.259591 -1.223222 13 1 0 2.336775 -1.264194 0.402646 14 6 0 1.951476 0.662343 -0.409675 15 1 0 2.339075 1.259962 0.403343 16 1 0 1.557697 1.257681 -1.222529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289005 2.162323 2.369065 8 C 3.012941 2.812713 4.092254 2.491542 3.405554 9 H 2.812714 2.237878 3.850835 2.799974 3.859250 10 H 4.092254 3.850834 5.171124 3.481027 4.289005 11 C 3.000258 2.897407 3.464401 3.274283 3.906624 12 H 2.964618 3.233277 3.229492 3.077661 3.418706 13 H 3.082824 2.749395 3.359953 3.754013 4.458130 14 C 3.605837 3.371272 4.343752 3.559671 4.290592 15 H 4.136304 3.634045 4.933777 4.219041 5.085120 16 H 4.046412 4.010712 4.842202 3.628995 4.201758 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804599 0.000000 11 C 3.559463 4.290191 3.605818 3.371543 4.343651 12 H 3.628534 4.200961 4.046158 4.010866 4.841769 13 H 4.218866 5.084763 4.136509 3.634588 4.934008 14 C 3.274365 3.906672 3.000248 2.897423 3.464297 15 H 3.754329 4.458536 3.083122 2.749514 3.360335 16 H 3.077750 3.418791 2.964303 3.232967 3.228896 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125997 3.099678 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 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): 3.9794226 2.5684240 1.8298710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434708712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912879360E-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=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921212 0.000018291 0.000241183 2 1 -0.000080233 0.000002878 0.000022902 3 1 -0.000086468 0.000002293 0.000028138 4 6 -0.000757531 0.000001039 0.000123766 5 1 -0.000057543 -0.000000406 0.000008038 6 6 -0.000757510 0.000000179 0.000123707 7 1 -0.000057519 0.000000493 0.000008020 8 6 -0.000921466 -0.000016732 0.000241189 9 1 -0.000080281 -0.000002737 0.000022919 10 1 -0.000086489 -0.000002145 0.000028130 11 6 0.001626240 -0.000011271 -0.000364606 12 1 0.000097478 0.000005189 0.000000791 13 1 0.000179384 0.000004355 -0.000060279 14 6 0.001626296 0.000008582 -0.000364454 15 1 0.000179381 -0.000004660 -0.000060260 16 1 0.000097473 -0.000005347 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626296 RMS 0.000425157 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 = 0.003979109 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 = 6.53175 # 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 -0.737727 -1.505624 0.656337 2 1 0 -0.190319 -1.118303 1.504311 3 1 0 -0.757985 -2.584725 0.618988 4 6 0 -1.329675 -0.733048 -0.258524 5 1 0 -1.869438 -1.183203 -1.097323 6 6 0 -1.328459 0.735101 -0.258630 7 1 0 -1.867358 1.186029 -1.097569 8 6 0 -0.735365 1.506828 0.656207 9 1 0 -0.188724 1.118723 1.504316 10 1 0 -0.753834 2.585955 0.618702 11 6 0 1.970827 -0.665411 -0.414453 12 1 0 1.568336 -1.259632 -1.223869 13 1 0 2.364587 -1.264165 0.394789 14 6 0 1.972037 0.662300 -0.414084 15 1 0 2.366888 1.259885 0.395490 16 1 0 1.570633 1.257704 -1.223172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859039 4.289040 2.162396 2.369233 8 C 3.012453 2.812057 4.091785 2.491381 3.405474 9 H 2.812058 2.237026 3.850116 2.799720 3.859040 10 H 4.091785 3.850115 5.170682 3.480934 4.289041 11 C 3.031305 2.925290 3.492589 3.304875 3.934724 12 H 2.985567 3.248970 3.250193 3.099620 3.440951 13 H 3.122668 2.789240 3.397734 3.788993 4.489980 14 C 3.631600 3.395081 4.366169 3.587826 4.316205 15 H 4.165899 3.663956 4.959416 4.250187 5.113084 16 H 4.061657 4.023124 4.855952 3.647660 4.219947 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478975 1.079937 1.804559 0.000000 11 C 3.587618 4.315801 3.631585 3.395360 4.366070 12 H 3.647200 4.219147 4.061407 4.023285 4.855521 13 H 4.250012 5.112723 4.166106 3.664506 4.959648 14 C 3.304956 3.934767 3.031300 2.925316 3.492488 15 H 3.789308 4.490380 3.122968 2.789368 3.398116 16 H 3.099708 3.441031 2.985257 3.248668 3.249600 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792914 2.5224667 1.8067330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644661623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705195633E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750635 0.000014178 0.000172534 2 1 -0.000062550 0.000002282 0.000014762 3 1 -0.000069410 0.000001734 0.000020164 4 6 -0.000682099 0.000002141 0.000114408 5 1 -0.000056391 -0.000000392 0.000010006 6 6 -0.000682036 -0.000001046 0.000114325 7 1 -0.000056358 0.000000478 0.000009982 8 6 -0.000750872 -0.000012909 0.000172555 9 1 -0.000062600 -0.000002172 0.000014786 10 1 -0.000069425 -0.000001615 0.000020154 11 6 0.001384607 -0.000014392 -0.000285203 12 1 0.000078389 0.000007468 0.000012750 13 1 0.000158172 0.000006624 -0.000059471 14 6 0.001384664 0.000012107 -0.000285067 15 1 0.000158164 -0.000006887 -0.000059455 16 1 0.000078380 -0.000007600 0.000012770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384664 RMS 0.000360450 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 = 0.006563900 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 = 6.79302 # 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 -0.748663 -1.505392 0.658636 2 1 0 -0.200366 -1.117916 1.505954 3 1 0 -0.769899 -2.584512 0.622196 4 6 0 -1.340021 -0.733051 -0.256725 5 1 0 -1.880040 -1.183271 -1.095325 6 6 0 -1.338804 0.735121 -0.256832 7 1 0 -1.877953 1.186113 -1.095577 8 6 0 -0.746306 1.506614 0.658507 9 1 0 -0.198781 1.118353 1.505964 10 1 0 -0.765750 2.585762 0.621909 11 6 0 1.991408 -0.665406 -0.418473 12 1 0 1.579746 -1.259661 -1.223274 13 1 0 2.394108 -1.264142 0.386407 14 6 0 1.992619 0.662261 -0.418102 15 1 0 2.396411 1.259812 0.387111 16 1 0 1.582044 1.257715 -1.222573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858861 4.289073 2.162460 2.369385 8 C 3.012007 2.811472 4.091356 2.491234 3.405402 9 H 2.811472 2.236269 3.849472 2.799500 3.858862 10 H 4.091355 3.849471 5.170276 3.480848 4.289073 11 C 3.061655 2.951620 3.520054 3.336039 3.964143 12 H 3.003908 3.261530 3.268306 3.120349 3.462994 13 H 3.163752 2.829499 3.436556 3.826146 4.524424 14 C 3.656872 3.417631 4.388082 3.616549 4.343053 15 H 4.196614 3.694408 4.985941 4.283334 5.143375 16 H 4.075035 4.033047 4.868010 3.665307 4.237999 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616340 4.342643 3.656861 3.417921 4.387985 12 H 3.664846 4.237192 4.074787 4.033218 4.867580 13 H 4.283157 5.143008 4.196824 3.694965 4.986174 14 C 3.336119 3.964179 3.061655 2.951658 3.519955 15 H 3.826459 4.524818 3.164054 2.829640 3.436937 16 H 3.120435 3.463067 3.003602 3.261238 3.267715 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799950 2.4777728 1.7837992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911622715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828887182E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608147 0.000009495 0.000115848 2 1 -0.000047575 0.000001476 0.000007633 3 1 -0.000055673 0.000001197 0.000013774 4 6 -0.000612990 0.000002558 0.000105570 5 1 -0.000054738 -0.000000250 0.000011699 6 6 -0.000612895 -0.000001576 0.000105462 7 1 -0.000054696 0.000000334 0.000011665 8 6 -0.000608367 -0.000008465 0.000115883 9 1 -0.000047629 -0.000001393 0.000007666 10 1 -0.000055681 -0.000001100 0.000013762 11 6 0.001177541 -0.000019396 -0.000218648 12 1 0.000062742 0.000011025 0.000026700 13 1 0.000138898 0.000010222 -0.000062608 14 6 0.001177600 0.000017456 -0.000218525 15 1 0.000138883 -0.000010446 -0.000062597 16 1 0.000062728 -0.000011137 0.000026716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177600 RMS 0.000305638 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 = 0.011456245 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05427 # 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 -0.759042 -1.505200 0.660348 2 1 0 -0.209094 -1.117609 1.506541 3 1 0 -0.781121 -2.584336 0.624678 4 6 0 -1.350919 -0.733051 -0.254771 5 1 0 -1.892087 -1.183322 -1.092607 6 6 0 -1.349699 0.735138 -0.254881 7 1 0 -1.889988 1.186183 -1.092868 8 6 0 -0.756688 1.506439 0.660219 9 1 0 -0.207522 1.118062 1.506559 10 1 0 -0.776973 2.585605 0.624388 11 6 0 2.011935 -0.665403 -0.422041 12 1 0 1.589095 -1.259673 -1.221071 13 1 0 2.425696 -1.264127 0.377267 14 6 0 2.013146 0.662225 -0.421669 15 1 0 2.428000 1.259743 0.377975 16 1 0 1.591394 1.257713 -1.220365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405340 3.858729 4.289098 2.162512 2.369506 8 C 3.011639 2.811005 4.091002 2.491110 3.405340 9 H 2.811005 2.235672 3.848959 2.799332 3.858729 10 H 4.091002 3.848958 5.169943 3.480777 4.289098 11 C 3.091138 2.976052 3.546700 3.367690 3.994907 12 H 3.018901 3.270096 3.283206 3.139227 3.484388 13 H 3.206370 2.870339 3.476757 3.865791 4.561832 14 C 3.681510 3.438626 4.409413 3.645762 4.371160 15 H 4.228697 3.725551 5.013607 4.318775 5.176324 16 H 4.085990 4.039793 4.877945 3.681401 4.255539 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645551 4.370741 3.681502 3.438930 4.409317 12 H 3.680938 4.254723 4.085747 4.039978 4.877516 13 H 4.318597 5.175949 4.228909 3.726120 5.013840 14 C 3.367768 3.994934 3.091142 2.976108 3.546602 15 H 3.866100 4.562216 3.206674 2.870497 3.477137 16 H 3.139311 3.484450 3.018601 3.269819 3.282616 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099705 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): 3.9816025 2.4344844 1.7611421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248534443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229763247E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489666 0.000006211 0.000069012 2 1 -0.000035200 0.000000710 0.000001196 3 1 -0.000044532 0.000000818 0.000008746 4 6 -0.000550694 0.000002159 0.000097384 5 1 -0.000052617 -0.000000012 0.000013390 6 6 -0.000550554 -0.000001282 0.000097250 7 1 -0.000052565 0.000000096 0.000013341 8 6 -0.000489880 -0.000005378 0.000069065 9 1 -0.000035259 -0.000000650 0.000001243 10 1 -0.000044532 -0.000000740 0.000008732 11 6 0.001001130 -0.000027442 -0.000162941 12 1 0.000051249 0.000016624 0.000044258 13 1 0.000120361 0.000015937 -0.000071061 14 6 0.001001200 0.000025795 -0.000162829 15 1 0.000120335 -0.000016120 -0.000071053 16 1 0.000051224 -0.000016727 0.000044267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001200 RMS 0.000259632 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 = 0.020487654 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 = 7.31550 # 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 -0.768766 -1.505047 0.661407 2 1 0 -0.216282 -1.117382 1.505919 3 1 0 -0.791597 -2.584198 0.626401 4 6 0 -1.362348 -0.733048 -0.252676 5 1 0 -1.905654 -1.183355 -1.089115 6 6 0 -1.361124 0.735153 -0.252789 7 1 0 -1.903538 1.186237 -1.089389 8 6 0 -0.766417 1.506303 0.661280 9 1 0 -0.214729 1.117849 1.505949 10 1 0 -0.787448 2.585485 0.626108 11 6 0 2.032293 -0.665404 -0.425085 12 1 0 1.595740 -1.259668 -1.216795 13 1 0 2.459741 -1.264122 0.367061 14 6 0 2.033505 0.662191 -0.424710 15 1 0 2.462045 1.259680 0.367773 16 1 0 1.598039 1.257698 -1.216085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 2.810656 2.235232 3.848575 2.799215 3.858642 10 H 4.090727 3.848574 5.169684 3.480722 4.289117 11 C 3.119519 2.998192 3.572359 3.399689 4.026988 12 H 3.029644 3.273659 3.294105 3.155493 3.504552 13 H 3.250837 2.911980 3.518672 3.908257 4.602569 14 C 3.705307 3.457710 4.430020 3.675337 4.400505 15 H 4.262403 3.757558 5.042665 4.356822 5.212268 16 H 4.093838 4.042534 4.885210 3.695283 4.272087 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675123 4.400073 3.705304 3.458033 4.429923 12 H 3.694816 4.271256 4.093598 4.042736 4.884780 13 H 4.356641 5.211881 4.262618 3.758142 5.042897 14 C 3.399763 4.027000 3.119529 2.998270 3.572261 15 H 3.908561 4.602937 3.251144 2.912161 3.519048 16 H 3.155573 3.504598 3.029350 3.273401 3.293515 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081051 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099750 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842465 2.3927988 1.7388756 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674854523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859114860E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391903 0.000005042 0.000029956 2 1 -0.000025304 0.000000020 -0.000004889 3 1 -0.000035479 0.000000635 0.000004824 4 6 -0.000495269 0.000000795 0.000090290 5 1 -0.000050043 0.000000344 0.000015372 6 6 -0.000495086 -0.000000017 0.000090118 7 1 -0.000049986 -0.000000259 0.000015304 8 6 -0.000392116 -0.000004366 0.000030031 9 1 -0.000025363 0.000000019 -0.000004822 10 1 -0.000035477 -0.000000570 0.000004807 11 6 0.000851985 -0.000040221 -0.000116358 12 1 0.000045195 0.000025387 0.000067640 13 1 0.000100829 0.000024910 -0.000086832 14 6 0.000852074 0.000038822 -0.000116253 15 1 0.000100787 -0.000025044 -0.000086831 16 1 0.000045154 -0.000025495 0.000067644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852074 RMS 0.000221665 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 = 0.036667820 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 = 7.57670 # 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 -0.777720 -1.504928 0.661752 2 1 0 -0.221716 -1.117219 1.503945 3 1 0 -0.801242 -2.584092 0.627337 4 6 0 -1.374255 -0.733043 -0.250456 5 1 0 -1.920765 -1.183373 -1.084805 6 6 0 -1.373026 0.735168 -0.250574 7 1 0 -1.918627 1.186278 -1.085096 8 6 0 -0.775377 1.506199 0.661627 9 1 0 -0.220187 1.117696 1.503990 10 1 0 -0.797091 2.585395 0.627039 11 6 0 2.052323 -0.665406 -0.427524 12 1 0 1.598976 -1.259640 -1.209886 13 1 0 2.496601 -1.264127 0.355400 14 6 0 2.053535 0.662161 -0.427147 15 1 0 2.498906 1.259625 0.356116 16 1 0 1.601275 1.257666 -1.209173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848296 2.799141 3.858594 10 H 4.090517 3.848295 5.169489 3.480682 4.289134 11 C 3.146500 3.017608 3.596793 3.431816 4.060263 12 H 3.035108 3.271098 3.300092 3.168266 3.522789 13 H 3.297426 2.954655 3.562587 3.953813 4.646917 14 C 3.728000 3.474490 4.449702 3.705071 4.430978 15 H 4.297959 3.790605 5.073332 4.397730 5.251475 16 H 4.097793 4.040345 4.889168 3.706189 4.287063 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081086 0.000000 10 H 2.127263 2.479270 1.079969 1.804440 0.000000 11 C 3.704852 4.430528 3.728003 3.474838 4.449603 12 H 3.705716 4.286213 4.097558 4.040570 4.888735 13 H 4.397545 5.251072 4.298177 3.791210 5.073561 14 C 3.431884 4.060254 3.146518 3.017716 3.596694 15 H 3.954110 4.647265 3.297737 2.954865 3.562957 16 H 3.168341 3.522812 3.034821 3.270867 3.299500 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099829 1.082002 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880942 2.3529849 1.7171580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216882290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672625724E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312209 0.000006074 -0.000003159 2 1 -0.000017766 -0.000000658 -0.000010932 3 1 -0.000028153 0.000000638 0.000001761 4 6 -0.000446555 -0.000001709 0.000084801 5 1 -0.000047015 0.000000860 0.000017901 6 6 -0.000446323 0.000002391 0.000084585 7 1 -0.000046955 -0.000000772 0.000017805 8 6 -0.000312432 -0.000005518 -0.000003053 9 1 -0.000017824 0.000000677 -0.000010836 10 1 -0.000028145 -0.000000585 0.000001741 11 6 0.000727201 -0.000059890 -0.000077458 12 1 0.000046582 0.000038752 0.000099495 13 1 0.000077912 0.000038600 -0.000112390 14 6 0.000727322 0.000058697 -0.000077355 15 1 0.000077845 -0.000038675 -0.000112397 16 1 0.000046516 -0.000038883 0.000099490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727322 RMS 0.000191487 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 = 0.064410812 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 = 7.83786 # 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 -0.785784 -1.504836 0.661329 2 1 0 -0.225223 -1.117103 1.500511 3 1 0 -0.809959 -2.584012 0.627462 4 6 0 -1.386541 -0.733037 -0.248140 5 1 0 -1.937357 -1.183379 -1.079661 6 6 0 -1.385304 0.735181 -0.248264 7 1 0 -1.935186 1.186310 -1.079976 8 6 0 -0.783448 1.506120 0.661207 9 1 0 -0.223725 1.117586 1.500578 10 1 0 -0.805803 2.585330 0.627157 11 6 0 2.071811 -0.665410 -0.429283 12 1 0 1.598139 -1.259588 -1.199731 13 1 0 2.536495 -1.264145 0.341828 14 6 0 2.073024 0.662133 -0.428905 15 1 0 2.538801 1.259578 0.342547 16 1 0 1.600439 1.257614 -1.199015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090357 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858576 10 H 4.090358 3.848094 5.169344 3.480655 4.289150 11 C 3.171738 3.033891 3.619716 3.463753 4.094473 12 H 3.034267 3.261328 3.300253 3.176649 3.538355 13 H 3.346274 2.998542 3.608655 4.002544 4.694945 14 C 3.749285 3.488590 4.468216 3.734670 4.462348 15 H 4.335490 3.824829 5.105738 4.441592 5.294026 16 H 4.097080 4.032339 4.889185 3.713341 4.299848 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734444 4.461871 3.749295 3.488972 4.468114 12 H 3.712860 4.298970 4.096851 4.032594 4.888748 13 H 4.441400 5.293600 4.335712 3.825463 5.105961 14 C 3.463813 4.094436 3.171764 3.034040 3.619613 15 H 4.002831 4.695264 3.346590 2.998791 3.609016 16 H 3.176716 3.538347 3.033990 3.261132 3.299657 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125883 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099947 1.082129 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933115 2.3153748 1.6961887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906575701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629622645E-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=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248395 0.000009097 -0.000031726 2 1 -0.000012434 -0.000001386 -0.000017105 3 1 -0.000022277 0.000000797 -0.000000644 4 6 -0.000404291 -0.000005378 0.000081261 5 1 -0.000043558 0.000001561 0.000021116 6 6 -0.000404003 0.000005962 0.000080984 7 1 -0.000043500 -0.000001466 0.000020976 8 6 -0.000248636 -0.000008623 -0.000031578 9 1 -0.000012485 0.000001385 -0.000016964 10 1 -0.000022266 -0.000000751 -0.000000670 11 6 0.000624265 -0.000088520 -0.000045092 12 1 0.000057936 0.000058105 0.000142019 13 1 0.000048741 0.000058410 -0.000149787 14 6 0.000624433 0.000087497 -0.000044985 15 1 0.000048638 -0.000058407 -0.000149805 16 1 0.000057834 -0.000058284 0.000142002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624433 RMS 0.000169655 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 = 0.106092691 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 = 8.09898 # 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 -0.792858 -1.504764 0.660119 2 1 0 -0.226732 -1.117021 1.495589 3 1 0 -0.817665 -2.583952 0.626779 4 6 0 -1.399054 -0.733030 -0.245761 5 1 0 -1.955237 -1.183376 -1.073717 6 6 0 -1.397807 0.735194 -0.245894 7 1 0 -1.953021 1.186336 -1.074066 8 6 0 -0.790531 1.506060 0.660002 9 1 0 -0.225278 1.117508 1.495687 10 1 0 -0.813502 2.585283 0.626466 11 6 0 2.090521 -0.665415 -0.430314 12 1 0 1.592805 -1.259508 -1.185759 13 1 0 2.579354 -1.264176 0.325876 14 6 0 2.091734 0.662107 -0.429933 15 1 0 2.581660 1.259540 0.326599 16 1 0 1.595105 1.257541 -1.185039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289169 2.162621 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858583 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.194907 3.046755 3.640849 3.495106 4.129214 12 H 3.026352 3.243555 3.293906 3.179937 3.550627 13 H 3.397266 3.043683 3.656787 4.054210 4.746357 14 C 3.768874 3.499746 4.485325 3.763765 4.494245 15 H 4.374927 3.860265 5.139839 4.488208 5.339678 16 H 4.091125 4.017885 4.884794 3.716128 4.309918 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763528 4.493733 3.768893 3.500174 4.485217 12 H 3.715635 4.309003 4.090903 4.018182 4.884351 13 H 4.488007 5.339220 4.375154 3.860937 5.140054 14 C 3.495155 4.129136 3.194944 3.046957 3.640739 15 H 4.054484 4.746636 3.397587 3.043985 3.657135 16 H 3.179994 3.550576 3.026086 3.243408 3.293302 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805087 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100107 1.082296 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000168 2.2803068 1.6761821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776887921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693042774E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.000198521 0.000013623 -0.000056491 2 1 -0.000009048 -0.000002172 -0.000023314 3 1 -0.000017639 0.000001067 -0.000002539 4 6 -0.000368177 -0.000009994 0.000079637 5 1 -0.000039786 0.000002418 0.000024904 6 6 -0.000367824 0.000010473 0.000079277 7 1 -0.000039736 -0.000002308 0.000024698 8 6 -0.000198791 -0.000013194 -0.000056287 9 1 -0.000009086 0.000002149 -0.000023105 10 1 -0.000017625 -0.000001023 -0.000002574 11 6 0.000540882 -0.000126789 -0.000018415 12 1 0.000081398 0.000083896 0.000195114 13 1 0.000010867 0.000084793 -0.000198827 14 6 0.000541118 0.000125902 -0.000018300 15 1 0.000010717 -0.000084688 -0.000198860 16 1 0.000081249 -0.000084152 0.000195082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541118 RMS 0.000157502 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 = 0.169567922 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 = 8.36008 # 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 -0.798911 -1.504708 0.658160 2 1 0 -0.226339 -1.116966 1.489272 3 1 0 -0.824336 -2.583908 0.625337 4 6 0 -1.411609 -0.733022 -0.243355 5 1 0 -1.974087 -1.183367 -1.067068 6 6 0 -1.410346 0.735206 -0.243499 7 1 0 -1.971811 1.186356 -1.067463 8 6 0 -0.796594 1.506015 0.658050 9 1 0 -0.224942 1.117453 1.489411 10 1 0 -0.820161 2.585251 0.625012 11 6 0 2.108249 -0.665420 -0.430620 12 1 0 1.583011 -1.259398 -1.167585 13 1 0 2.624719 -1.264218 0.307151 14 6 0 2.109462 0.662083 -0.430238 15 1 0 2.627025 1.259511 0.307877 16 1 0 1.585311 1.257444 -1.166862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858608 4.289191 2.162636 2.369724 8 C 3.010724 2.810009 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.215809 3.056171 3.660013 3.525484 4.163988 12 H 3.011158 3.217595 3.280886 3.177896 3.559329 13 H 3.449969 3.089923 3.706590 4.108183 4.800420 14 C 3.786585 3.507919 4.500875 3.791990 4.526213 15 H 4.415953 3.896796 5.175379 4.537027 5.387797 16 H 4.079792 3.996866 4.875896 3.714344 4.317039 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097402 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791739 4.525653 3.786614 3.508410 4.500756 12 H 3.713835 4.316074 4.079579 3.997217 4.875445 13 H 4.536812 5.387296 4.416186 3.897520 5.175581 14 C 3.525517 4.163857 3.215859 3.056445 3.659893 15 H 4.108440 4.800646 3.450298 3.090295 3.706920 16 H 3.177938 3.559220 3.010907 3.217514 3.280271 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523729 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 1.082498 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082329 2.2480103 1.6573110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852645987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830407359E-01 A.U. after 11 cycles NFock= 10 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=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160720 0.000018812 -0.000077454 2 1 -0.000007196 -0.000002948 -0.000029116 3 1 -0.000014066 0.000001378 -0.000004018 4 6 -0.000337863 -0.000014961 0.000079424 5 1 -0.000035943 0.000003325 0.000028835 6 6 -0.000337415 0.000015326 0.000078937 7 1 -0.000035903 -0.000003194 0.000028535 8 6 -0.000161042 -0.000018390 -0.000077162 9 1 -0.000007220 0.000002899 -0.000028812 10 1 -0.000014042 -0.000001334 -0.000004069 11 6 0.000474830 -0.000172374 0.000003120 12 1 0.000117094 0.000114565 0.000254434 13 1 -0.000036165 0.000116167 -0.000255119 14 6 0.000475135 0.000171594 0.000003254 15 1 -0.000036370 -0.000115940 -0.000255171 16 1 0.000116888 -0.000114922 0.000254384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475135 RMS 0.000155804 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 = 0.248284001 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 = 8.62119 # 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 -0.804010 -1.504666 0.655553 2 1 0 -0.224322 -1.116934 1.481774 3 1 0 -0.830043 -2.583879 0.623239 4 6 0 -1.424034 -0.733014 -0.240951 5 1 0 -1.993521 -1.183352 -1.059859 6 6 0 -1.422750 0.735219 -0.241112 7 1 0 -1.991159 1.186373 -1.060319 8 6 0 -0.801708 1.505982 0.655452 9 1 0 -0.223006 1.117419 1.481973 10 1 0 -0.825849 2.585231 0.622899 11 6 0 2.124904 -0.665426 -0.430274 12 1 0 1.569375 -1.259260 -1.145135 13 1 0 2.671782 -1.264269 0.285433 14 6 0 2.126116 0.662062 -0.429891 15 1 0 2.674088 1.259491 0.286163 16 1 0 1.571674 1.257323 -1.144409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081211 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134125 2.127287 0.000000 5 H 2.112065 3.097480 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858649 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405177 9 H 2.809958 2.234353 3.847795 2.799114 3.858651 10 H 4.090086 3.847796 5.169112 3.480635 4.289214 11 C 3.234483 3.062458 3.677236 3.554627 4.198339 12 H 2.989257 3.184063 3.261743 3.170959 3.564725 13 H 3.503700 3.136935 3.757428 4.163536 4.856070 14 C 3.802439 3.513381 4.514874 3.819097 4.557831 15 H 4.458047 3.934166 5.211914 4.587214 5.437447 16 H 4.063536 3.969828 4.862886 3.708362 4.321419 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134124 3.097478 1.081209 0.000000 10 H 2.127287 2.479511 1.080010 1.804412 0.000000 11 C 3.818826 4.557202 3.802482 3.513958 4.514741 12 H 3.707832 4.320384 4.063337 3.970256 4.862424 13 H 4.586981 5.436885 4.458289 3.934964 5.212098 14 C 3.554637 4.198131 3.234551 3.062833 3.677098 15 H 4.163768 4.856222 3.504039 3.137404 3.757731 16 H 3.170980 3.564532 2.989025 3.184075 3.261110 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806061 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126073 3.100502 2.523761 1.081631 0.000000 16 H 2.124386 2.516584 3.100502 1.082718 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178587 2.2184767 1.6396357 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139868810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015655253E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133211 0.000023630 -0.000093999 2 1 -0.000006407 -0.000003608 -0.000033856 3 1 -0.000011398 0.000001657 -0.000005141 4 6 -0.000312826 -0.000019488 0.000079781 5 1 -0.000032324 0.000004138 0.000032271 6 6 -0.000312273 0.000019707 0.000079123 7 1 -0.000032315 -0.000003970 0.000031837 8 6 -0.000133585 -0.000023167 -0.000093596 9 1 -0.000006388 0.000003523 -0.000033415 10 1 -0.000011375 -0.000001608 -0.000005207 11 6 0.000423842 -0.000219641 0.000019780 12 1 0.000161901 0.000146301 0.000311456 13 1 -0.000089622 0.000148720 -0.000310144 14 6 0.000424226 0.000218943 0.000019931 15 1 -0.000089884 -0.000148356 -0.000310211 16 1 0.000161639 -0.000146781 0.000311391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424226 RMS 0.000162558 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 = 0.333102373 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 = 8.88234 # 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 -0.808332 -1.504637 0.652448 2 1 0 -0.221120 -1.116925 1.473405 3 1 0 -0.834955 -2.583863 0.620632 4 6 0 -1.436222 -0.733007 -0.238569 5 1 0 -2.013171 -1.183335 -1.052264 6 6 0 -1.434909 0.735232 -0.238752 7 1 0 -2.010699 1.186387 -1.052808 8 6 0 -0.806048 1.505960 0.652360 9 1 0 -0.219907 1.117405 1.473681 10 1 0 -0.830738 2.585224 0.620272 11 6 0 2.140561 -0.665431 -0.429408 12 1 0 1.553030 -1.259099 -1.118694 13 1 0 2.719563 -1.264328 0.260729 14 6 0 2.141773 0.662041 -0.429023 15 1 0 2.721868 1.259478 0.261462 16 1 0 1.555328 1.257180 -1.117964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081253 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097557 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858703 4.289238 2.162657 2.369723 8 C 3.010598 2.809944 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799152 3.858704 10 H 4.090049 3.847776 5.169089 3.480643 4.289238 11 C 3.251254 3.066281 3.692785 3.582507 4.231980 12 H 2.961969 3.144327 3.237704 3.160224 3.567624 13 H 3.557702 3.184326 3.808583 4.219260 4.912157 14 C 3.816700 3.516706 4.527536 3.845059 4.588834 15 H 4.500613 3.972063 5.248930 4.637860 5.487605 16 H 4.043376 3.937936 4.846626 3.699128 4.323727 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.134178 3.097554 1.081251 0.000000 10 H 2.127303 2.479566 1.080023 1.804415 0.000000 11 C 3.844762 4.588116 3.816761 3.517395 4.527384 12 H 3.698571 4.322603 4.043195 3.938462 4.846150 13 H 4.637603 5.486963 4.500867 3.972958 5.249091 14 C 3.582487 4.231674 3.251343 3.066786 3.692624 15 H 4.219461 4.912213 3.558053 3.184918 3.808852 16 H 3.160216 3.567324 2.961762 3.144460 3.237048 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286752 2.1913927 1.6230611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619383614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231123055E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-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 -0.000114428 0.000027201 -0.000105301 2 1 -0.000006235 -0.000004048 -0.000036937 3 1 -0.000009536 0.000001843 -0.000005911 4 6 -0.000292234 -0.000022869 0.000079868 5 1 -0.000029171 0.000004722 0.000034631 6 6 -0.000291560 0.000022942 0.000079012 7 1 -0.000029187 -0.000004515 0.000034049 8 6 -0.000114868 -0.000026673 -0.000104764 9 1 -0.000006182 0.000003928 -0.000036349 10 1 -0.000009508 -0.000001788 -0.000005997 11 6 0.000385693 -0.000261572 0.000031606 12 1 0.000210003 0.000174355 0.000356551 13 1 -0.000144152 0.000177697 -0.000354316 14 6 0.000386139 0.000260934 0.000031778 15 1 -0.000144464 -0.000177201 -0.000354395 16 1 0.000209691 -0.000174956 0.000356476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386139 RMS 0.000172992 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 = 0.420127168 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 -0.808282 -1.504635 0.652501 2 1 0 -0.221405 -1.116923 1.473646 3 1 0 -0.834877 -2.583862 0.620673 4 6 0 -1.435855 -0.733008 -0.238694 5 1 0 -2.012496 -1.183338 -1.052556 6 6 0 -1.434544 0.735232 -0.238877 7 1 0 -2.010027 1.186389 -1.053099 8 6 0 -0.805997 1.505958 0.652412 9 1 0 -0.220188 1.117403 1.473922 10 1 0 -0.830660 2.585223 0.620313 11 6 0 2.140170 -0.665432 -0.429345 12 1 0 1.551679 -1.259077 -1.116632 13 1 0 2.720136 -1.264319 0.258782 14 6 0 2.141383 0.662042 -0.428960 15 1 0 2.722441 1.259469 0.259514 16 1 0 1.553978 1.257160 -1.115902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 H 3.405125 3.858609 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858610 10 H 4.090046 3.847759 5.169086 3.480634 4.289205 11 C 3.250850 3.066310 3.692400 3.581742 4.230988 12 H 2.959653 3.142224 3.235573 3.157987 3.565556 13 H 3.558441 3.185951 3.809235 4.219246 4.911616 14 C 3.816356 3.516730 4.527223 3.844346 4.587920 15 H 4.501191 3.973359 5.249394 4.637845 5.487118 16 H 4.041662 3.936243 4.845180 3.697210 4.322011 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081214 0.000000 10 H 2.127286 2.479506 1.080024 1.804388 0.000000 11 C 3.844050 4.587205 3.816416 3.517416 4.527071 12 H 3.696654 4.320890 4.041481 3.936768 4.844704 13 H 4.637589 5.486478 4.501443 3.974251 5.249555 14 C 3.581723 4.230685 3.250939 3.066811 3.692240 15 H 4.219447 4.911675 3.558792 3.186540 3.809505 16 H 3.157981 3.565261 2.959446 3.142354 3.234918 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288812 2.1921693 1.6234566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732438859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216277883E-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 -0.000103669 0.000000622 -0.000083908 2 1 0.000007451 -0.000000026 -0.000018556 3 1 -0.000009929 0.000000021 -0.000006009 4 6 -0.000306907 0.000000122 0.000059861 5 1 -0.000041877 0.000000054 0.000016480 6 6 -0.000306104 0.000000376 0.000059229 7 1 -0.000041610 0.000000014 0.000016271 8 6 -0.000104184 -0.000000445 -0.000083535 9 1 0.000007203 0.000000015 -0.000018364 10 1 -0.000009870 -0.000000005 -0.000006058 11 6 0.000389109 -0.000000640 0.000027689 12 1 -0.000037599 0.000000790 0.000063630 13 1 0.000103250 0.000000284 -0.000059053 14 6 0.000389093 -0.000000001 0.000027732 15 1 0.000103247 -0.000000433 -0.000059046 16 1 -0.000037604 -0.000000749 0.000063637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389109 RMS 0.000109852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625749 Magnitude of analytic gradient = 0.0007610782 Magnitude of difference = 0.0000048451 Angle between gradients (degrees)= 0.3466 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 = 0.692947789 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 = 9.14354 # 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 -0.812151 -1.504619 0.649018 2 1 0 -0.217274 -1.116940 1.464510 3 1 0 -0.839339 -2.583859 0.617679 4 6 0 -1.448156 -0.733001 -0.236221 5 1 0 -2.032757 -1.183315 -1.044464 6 6 0 -1.446807 0.735245 -0.236432 7 1 0 -2.030141 1.186399 -1.045120 8 6 0 -0.809889 1.505949 0.648947 9 1 0 -0.216194 1.117414 1.464890 10 1 0 -0.835091 2.585228 0.617292 11 6 0 2.155476 -0.665436 -0.428182 12 1 0 1.535480 -1.258921 -1.088864 13 1 0 2.767079 -1.264392 0.233310 14 6 0 2.156688 0.662022 -0.427795 15 1 0 2.769382 1.259474 0.234046 16 1 0 1.537776 1.257022 -1.088131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134237 2.127318 0.000000 5 H 2.112107 3.097633 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858769 4.289261 2.162665 2.369716 8 C 3.010569 2.809961 4.090034 2.490743 3.405170 9 H 2.809959 2.234355 3.847792 2.799204 3.858771 10 H 4.090034 3.847794 5.169089 3.480657 4.289260 11 C 3.266711 3.068564 3.707168 3.609374 4.264892 12 H 2.931207 3.100327 3.210532 3.147329 3.569314 13 H 3.611289 3.231712 3.859403 4.274464 4.967666 14 C 3.829865 3.518696 4.539266 3.870102 4.619199 15 H 4.543104 4.010174 5.285949 4.688148 5.537359 16 H 4.020759 3.902803 4.828336 3.688053 4.325027 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335494 2.112105 0.000000 9 H 2.134235 3.097630 1.081293 0.000000 10 H 2.127318 2.479613 1.080037 1.804420 0.000000 11 C 3.869771 4.618366 3.829950 3.519531 4.539089 12 H 3.687462 4.323790 4.020603 3.903459 4.827842 13 H 4.687862 5.536613 4.543374 4.011198 5.286080 14 C 3.609316 4.264457 3.266828 3.069236 3.706976 15 H 4.274625 4.967598 3.611658 3.232464 3.859628 16 H 3.147281 3.568875 2.931030 3.100615 3.209844 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126195 3.100794 2.523867 1.081840 0.000000 16 H 2.124366 2.515945 3.100794 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): 4.0403733 2.1661538 1.6073345 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247439076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467940807E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103276 0.000029489 -0.000110977 2 1 -0.000006617 -0.000004281 -0.000038319 3 1 -0.000008371 0.000001950 -0.000006321 4 6 -0.000274685 -0.000025117 0.000079415 5 1 -0.000026341 0.000005081 0.000035836 6 6 -0.000273866 0.000025013 0.000078301 7 1 -0.000026396 -0.000004819 0.000035064 8 6 -0.000103790 -0.000028855 -0.000110277 9 1 -0.000006512 0.000004116 -0.000037544 10 1 -0.000008339 -0.000001884 -0.000006432 11 6 0.000358161 -0.000285641 0.000038430 12 1 0.000247333 0.000190158 0.000374822 13 1 -0.000186292 0.000194458 -0.000372649 14 6 0.000358621 0.000285047 0.000038623 15 1 -0.000186628 -0.000193861 -0.000372727 16 1 0.000246998 -0.000190855 0.000374756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374822 RMS 0.000179122 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 = 0.462180843 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 -0.812107 -1.504617 0.649095 2 1 0 -0.217641 -1.116937 1.464832 3 1 0 -0.839264 -2.583858 0.617740 4 6 0 -1.447715 -0.733002 -0.236380 5 1 0 -2.031933 -1.183319 -1.044843 6 6 0 -1.446368 0.735245 -0.236591 7 1 0 -2.029323 1.186401 -1.045497 8 6 0 -0.809845 1.505946 0.649023 9 1 0 -0.216556 1.117412 1.465209 10 1 0 -0.835017 2.585226 0.617354 11 6 0 2.155022 -0.665437 -0.428110 12 1 0 1.534087 -1.258898 -1.086568 13 1 0 2.767572 -1.264380 0.231135 14 6 0 2.156234 0.662023 -0.427723 15 1 0 2.769874 1.259463 0.231872 16 1 0 1.536383 1.257000 -1.085835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858668 4.289225 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847775 2.799141 3.858669 10 H 4.090031 3.847777 5.169086 3.480647 4.289224 11 C 3.266259 3.068651 3.706736 3.608468 4.263703 12 H 2.928742 3.098120 3.208268 3.144921 3.567066 13 H 3.611995 3.233457 3.860019 4.274292 4.966885 14 C 3.829479 3.518771 4.538914 3.869257 4.618102 15 H 4.543655 4.011573 5.286387 4.687988 5.536654 16 H 4.018944 3.901036 4.826806 3.685990 4.323160 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097504 1.081254 0.000000 10 H 2.127299 2.479547 1.080038 1.804392 0.000000 11 C 3.868927 4.617274 3.829563 3.519601 4.538738 12 H 3.685401 4.321929 4.018788 3.901688 4.826313 13 H 4.687702 5.535912 4.543924 4.012592 5.286519 14 C 3.608411 4.263274 3.266375 3.069316 3.706545 15 H 4.274454 4.966821 3.612362 3.234203 3.860245 16 H 3.144876 3.566633 2.928564 3.098404 3.207581 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125761 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099612 1.082277 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405553 2.1670350 1.6077939 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373325542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450448686E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091084 0.000000375 -0.000087125 2 1 0.000008046 -0.000000080 -0.000018745 3 1 -0.000008770 -0.000000001 -0.000006367 4 6 -0.000291242 0.000000066 0.000057492 5 1 -0.000040209 0.000000062 0.000016288 6 6 -0.000290239 0.000000407 0.000056689 7 1 -0.000039878 0.000000004 0.000016022 8 6 -0.000091715 -0.000000216 -0.000086655 9 1 0.000007739 0.000000068 -0.000018501 10 1 -0.000008696 0.000000016 -0.000006428 11 6 0.000361928 -0.000000816 0.000033251 12 1 -0.000037657 0.000000945 0.000068694 13 1 0.000098780 0.000000431 -0.000063324 14 6 0.000361892 0.000000217 0.000033315 15 1 0.000098772 -0.000000570 -0.000063313 16 1 -0.000037665 -0.000000907 0.000068705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361928 RMS 0.000103698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206471 Magnitude of analytic gradient = 0.0007184381 Magnitude of difference = 0.0000063867 Angle between gradients (degrees)= 0.4772 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 = 0.765724982 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 = 9.40477 # 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 -0.815742 -1.504611 0.645438 2 1 0 -0.213278 -1.116977 1.455417 3 1 0 -0.843463 -2.583866 0.614545 4 6 0 -1.459876 -0.732995 -0.233892 5 1 0 -2.052101 -1.183295 -1.036592 6 6 0 -1.458480 0.735258 -0.234141 7 1 0 -2.049300 1.186411 -1.037395 8 6 0 -0.813509 1.505946 0.645388 9 1 0 -0.212368 1.117446 1.455930 10 1 0 -0.839175 2.585242 0.614124 11 6 0 2.169963 -0.665441 -0.426783 12 1 0 1.517985 -1.258736 -1.056383 13 1 0 2.813705 -1.264456 0.203521 14 6 0 2.171172 0.662003 -0.426393 15 1 0 2.816003 1.259472 0.204264 16 1 0 1.520276 1.256854 -1.055643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134295 2.127330 0.000000 5 H 2.112121 3.097705 2.479648 1.094453 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162675 7 H 3.405171 3.858845 4.289281 2.162674 2.369708 8 C 3.010558 2.810009 4.090038 2.490740 3.405171 9 H 2.810007 2.234423 3.847846 2.799269 3.858846 10 H 4.090040 3.847849 5.169109 3.480675 4.289280 11 C 3.281508 3.070245 3.720948 3.635588 4.297192 12 H 2.898781 3.053934 3.181888 3.133776 3.570938 13 H 3.664130 3.278967 3.909560 4.328657 5.022005 14 C 3.842485 3.520168 4.550521 3.894558 4.649032 15 H 4.585233 4.048387 5.322713 4.737620 5.586168 16 H 3.997042 3.865968 4.809149 3.676422 4.326265 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.134292 3.097701 1.081333 0.000000 10 H 2.127330 2.479647 1.080053 1.804425 0.000000 11 C 3.894184 4.648052 3.842601 3.521193 4.550312 12 H 3.675792 4.324885 3.996919 3.866792 4.808634 13 H 4.737296 5.585288 4.585527 4.049581 5.322809 14 C 3.635478 4.296593 3.281658 3.071129 3.720714 15 H 4.328765 5.021776 3.664519 3.279920 3.909728 16 H 3.133675 3.570318 2.898639 3.054421 3.181154 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526204 2.1420937 1.5921604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968734098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728302034E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098436 0.000029780 -0.000110174 2 1 -0.000007179 -0.000004222 -0.000037521 3 1 -0.000007818 0.000001919 -0.000006344 4 6 -0.000259376 -0.000025595 0.000077602 5 1 -0.000024039 0.000005103 0.000035396 6 6 -0.000258381 0.000025304 0.000076185 7 1 -0.000024129 -0.000004783 0.000034408 8 6 -0.000099037 -0.000029014 -0.000109291 9 1 -0.000007025 0.000004012 -0.000036539 10 1 -0.000007777 -0.000001842 -0.000006486 11 6 0.000339243 -0.000303468 0.000040205 12 1 0.000284003 0.000201694 0.000380851 13 1 -0.000226523 0.000207130 -0.000379739 14 6 0.000339673 0.000302904 0.000040430 15 1 -0.000226866 -0.000206424 -0.000379800 16 1 0.000283667 -0.000202498 0.000380817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380851 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 = 0.511719340 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 -0.815701 -1.504609 0.645537 2 1 0 -0.213711 -1.116975 1.455815 3 1 0 -0.843388 -2.583865 0.614624 4 6 0 -1.459374 -0.732997 -0.234079 5 1 0 -2.051157 -1.183299 -1.037048 6 6 0 -1.457981 0.735259 -0.234327 7 1 0 -2.048366 1.186412 -1.037847 8 6 0 -0.813468 1.505944 0.645487 9 1 0 -0.212793 1.117445 1.456324 10 1 0 -0.839101 2.585241 0.614204 11 6 0 2.169456 -0.665442 -0.426708 12 1 0 1.516572 -1.258713 -1.053869 13 1 0 2.814119 -1.264443 0.201124 14 6 0 2.170664 0.662004 -0.426317 15 1 0 2.816417 1.259460 0.201867 16 1 0 1.518862 1.256832 -1.053129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804401 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162657 7 H 3.405120 3.858744 4.289245 2.162657 2.369713 8 C 3.010554 2.809991 4.090036 2.490720 3.405118 9 H 2.809989 2.234420 3.847831 2.799207 3.858745 10 H 4.090037 3.847834 5.169108 3.480664 4.289243 11 C 3.281017 3.070384 3.720477 3.634566 4.295843 12 H 2.896195 3.051636 3.179514 3.131244 3.568566 13 H 3.664802 3.280815 3.910142 4.328346 5.021013 14 C 3.842065 3.520289 4.550136 3.893605 4.647786 15 H 4.585761 4.049877 5.323128 4.737332 5.585272 16 H 3.995148 3.864139 4.807554 3.674255 4.324296 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081295 0.000000 10 H 2.127311 2.479580 1.080054 1.804398 0.000000 11 C 3.893233 4.646813 3.842180 3.521306 4.549928 12 H 3.673627 4.322924 3.995025 3.864958 4.807041 13 H 4.737009 5.584397 4.586053 4.051063 5.323224 14 C 3.634459 4.295252 3.281165 3.071259 3.720244 15 H 4.328455 5.020791 3.665190 3.281759 3.910311 16 H 3.131145 3.567956 2.896052 3.052116 3.178783 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099623 1.082386 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527744 2.1430545 1.5926701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104332167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708740973E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086024 0.000000178 -0.000085318 2 1 0.000007521 -0.000000130 -0.000018140 3 1 -0.000008225 -0.000000019 -0.000006324 4 6 -0.000276651 0.000000010 0.000055355 5 1 -0.000038141 0.000000067 0.000015747 6 6 -0.000275406 0.000000436 0.000054337 7 1 -0.000037731 -0.000000004 0.000015410 8 6 -0.000086794 -0.000000022 -0.000084737 9 1 0.000007144 0.000000119 -0.000017835 10 1 -0.000008133 0.000000034 -0.000006403 11 6 0.000343238 -0.000001035 0.000033610 12 1 -0.000034320 0.000001092 0.000071047 13 1 0.000092354 0.000000615 -0.000065780 14 6 0.000343163 0.000000463 0.000033726 15 1 0.000092341 -0.000000741 -0.000065760 16 1 -0.000034337 -0.000001063 0.000071066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343238 RMS 0.000098756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871010 Magnitude of analytic gradient = 0.0006842037 Magnitude of difference = 0.0000079445 Angle between gradients (degrees)= 0.6182 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 = 0.822066085 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 = 9.66597 # 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 -0.819418 -1.504610 0.641884 2 1 0 -0.209631 -1.117035 1.446442 3 1 0 -0.847633 -2.583881 0.611397 4 6 0 -1.471492 -0.732991 -0.231556 5 1 0 -2.071130 -1.183276 -1.028761 6 6 0 -1.470036 0.735272 -0.231854 7 1 0 -2.068091 1.186421 -1.029756 8 6 0 -0.817223 1.505952 0.641861 9 1 0 -0.208939 1.117499 1.447129 10 1 0 -0.843291 2.585265 0.610929 11 6 0 2.184436 -0.665446 -0.425410 12 1 0 1.501975 -1.258555 -1.022226 13 1 0 2.858851 -1.264517 0.171929 14 6 0 2.185640 0.661984 -0.425013 15 1 0 2.861140 1.259471 0.172686 16 1 0 1.504255 1.256687 -1.021471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080070 1.804435 0.000000 4 C 1.335475 2.134353 2.127337 0.000000 5 H 2.112129 3.097773 2.479668 1.094467 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162684 7 H 3.405174 3.858930 4.289298 2.162683 2.369699 8 C 3.010563 2.810085 4.090060 2.490741 3.405174 9 H 2.810082 2.234534 3.847933 2.799346 3.858931 10 H 4.090061 3.847938 5.169147 3.480695 4.289297 11 C 3.296430 3.072347 3.734810 3.661687 4.329205 12 H 2.866822 3.007315 3.153707 3.121360 3.573904 13 H 3.715934 3.325915 3.958772 4.381460 5.074738 14 C 3.855227 3.522012 4.561856 3.918928 4.678631 15 H 4.626748 4.086547 5.358994 4.785918 5.633628 16 H 3.973785 3.829172 4.790365 3.665768 4.328609 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335474 2.112126 0.000000 9 H 2.134350 3.097767 1.081370 0.000000 10 H 2.127337 2.479667 1.080070 1.804430 0.000000 11 C 3.918500 4.677460 3.855386 3.523286 4.561607 12 H 3.665090 4.327048 3.973710 3.830219 4.789825 13 H 4.785547 5.632575 4.627078 4.087966 5.359048 14 C 3.661509 4.328392 3.296618 3.073503 3.734516 15 H 4.381498 5.074300 3.716347 3.327123 3.958863 16 H 3.121182 3.573047 2.866718 3.008055 3.152907 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807526 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083384 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650467 2.1184187 1.5771672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717452692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018394316E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098738 0.000028641 -0.000103360 2 1 -0.000007998 -0.000003955 -0.000035001 3 1 -0.000007751 0.000001812 -0.000005988 4 6 -0.000244727 -0.000024776 0.000074517 5 1 -0.000021939 0.000004882 0.000033621 6 6 -0.000243518 0.000024265 0.000072726 7 1 -0.000022073 -0.000004492 0.000032374 8 6 -0.000099435 -0.000027704 -0.000102268 9 1 -0.000007787 0.000003692 -0.000033775 10 1 -0.000007700 -0.000001720 -0.000006169 11 6 0.000326370 -0.000305873 0.000037039 12 1 0.000307321 0.000202762 0.000365882 13 1 -0.000252713 0.000209282 -0.000366407 14 6 0.000326686 0.000305329 0.000037313 15 1 -0.000253024 -0.000208474 -0.000366417 16 1 0.000307024 -0.000203672 0.000365914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366417 RMS 0.000182861 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 = 0.553013756 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 -0.819376 -1.504609 0.641995 2 1 0 -0.210099 -1.117035 1.446889 3 1 0 -0.847553 -2.583881 0.611483 4 6 0 -1.470953 -0.732992 -0.231765 5 1 0 -2.070115 -1.183279 -1.029273 6 6 0 -1.469499 0.735273 -0.232062 7 1 0 -2.067088 1.186423 -1.030262 8 6 0 -0.817179 1.505951 0.641972 9 1 0 -0.209396 1.117500 1.447570 10 1 0 -0.843214 2.585265 0.611017 11 6 0 2.183891 -0.665447 -0.425325 12 1 0 1.500547 -1.258536 -1.019534 13 1 0 2.859211 -1.264502 0.169361 14 6 0 2.185096 0.661985 -0.424928 15 1 0 2.861501 1.259457 0.170118 16 1 0 1.502827 1.256668 -1.018779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804409 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480685 1.468265 2.162666 7 H 3.405125 3.858835 4.289264 2.162667 2.369704 8 C 3.010560 2.810070 4.090058 2.490723 3.405123 9 H 2.810068 2.234534 3.847922 2.799288 3.858835 10 H 4.090060 3.847926 5.169147 3.480684 4.289261 11 C 3.295904 3.072508 3.734303 3.660589 4.327756 12 H 2.864136 3.004925 3.151243 3.118748 3.571468 13 H 3.716590 3.327835 3.959335 4.381064 5.073616 14 C 3.854777 3.522153 4.561442 3.917902 4.677291 15 H 4.627265 4.088102 5.359397 4.785553 5.632613 16 H 3.971832 3.827283 4.788722 3.663537 4.326588 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081334 0.000000 10 H 2.127319 2.479601 1.080071 1.804406 0.000000 11 C 3.917477 4.676130 3.854934 3.523416 4.561195 12 H 3.662862 4.325039 3.971756 3.828322 4.788185 13 H 4.785183 5.631568 4.627593 4.089511 5.359451 14 C 3.660414 4.326954 3.296090 3.073651 3.734012 15 H 4.381105 5.073188 3.717000 3.329030 3.959428 16 H 3.118574 3.570625 2.864030 3.005654 3.150447 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123807 2.515204 3.099637 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): 4.0651772 2.1194272 1.5777084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857758331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998673788E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087006 0.000000045 -0.000078611 2 1 0.000006035 -0.000000166 -0.000016745 3 1 -0.000008171 -0.000000031 -0.000005888 4 6 -0.000261825 -0.000000033 0.000053054 5 1 -0.000035584 0.000000066 0.000014802 6 6 -0.000260281 0.000000452 0.000051770 7 1 -0.000035078 -0.000000008 0.000014380 8 6 -0.000087938 0.000000122 -0.000077910 9 1 0.000005573 0.000000159 -0.000016365 10 1 -0.000008056 0.000000046 -0.000005990 11 6 0.000330351 -0.000001279 0.000029230 12 1 -0.000028186 0.000001208 0.000070051 13 1 0.000084099 0.000000809 -0.000065675 14 6 0.000330208 0.000000721 0.000029447 15 1 0.000084074 -0.000000921 -0.000065640 16 1 -0.000028215 -0.000001191 0.000070089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330351 RMS 0.000094335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569004 Magnitude of analytic gradient = 0.0006535723 Magnitude of difference = 0.0000090736 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 = 0.856009580 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 = 9.92712 # 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 -0.823471 -1.504613 0.638522 2 1 0 -0.206796 -1.117109 1.437892 3 1 0 -0.852134 -2.583901 0.608396 4 6 0 -1.483098 -0.732987 -0.229204 5 1 0 -2.089759 -1.183259 -1.021102 6 6 0 -1.481562 0.735287 -0.229568 7 1 0 -2.086407 1.186433 -1.022353 8 6 0 -0.821323 1.505964 0.638535 9 1 0 -0.206390 1.117571 1.438809 10 1 0 -0.847721 2.585294 0.607865 11 6 0 2.199270 -0.665452 -0.424238 12 1 0 1.488541 -1.258393 -0.987409 13 1 0 2.902175 -1.264570 0.139200 14 6 0 2.200465 0.661964 -0.423827 15 1 0 2.904446 1.259465 0.139983 16 1 0 1.490802 1.256532 -0.986626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.080088 1.804440 0.000000 4 C 1.335464 2.134409 2.127339 0.000000 5 H 2.112133 3.097834 2.479673 1.094479 0.000000 6 C 2.490746 2.799432 3.480714 1.468275 2.162694 7 H 3.405179 3.859022 4.289311 2.162693 2.369694 8 C 3.010578 2.810182 4.090092 2.490746 3.405178 9 H 2.810178 2.234680 3.848047 2.799431 3.859022 10 H 4.090094 3.848053 5.169197 3.480715 4.289310 11 C 3.312192 3.075822 3.749379 3.688148 4.361208 12 H 2.837195 2.962468 3.127671 3.111521 3.579247 13 H 3.766614 3.372543 4.006945 4.432710 5.125652 14 C 3.868699 3.525054 4.573782 3.943654 4.708249 15 H 4.667551 4.124621 5.394698 4.832878 5.679534 16 H 3.952327 3.793982 4.773088 3.657315 4.332918 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335463 2.112129 0.000000 9 H 2.134405 3.097826 1.081402 0.000000 10 H 2.127340 2.479671 1.080088 1.804434 0.000000 11 C 3.943157 4.706830 3.868917 3.526658 4.573482 12 H 3.656582 4.331126 3.952320 3.795329 4.772520 13 H 4.832449 5.678254 4.667936 4.126348 5.394702 14 C 3.687877 4.360112 3.312425 3.077327 3.749003 15 H 4.432651 5.124937 3.767051 3.374075 4.006931 16 H 3.111234 3.578074 2.837127 2.963529 3.126771 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126248 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100873 1.083456 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772667 2.0944591 1.5620434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431838038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348149630E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102159 0.000026126 -0.000091293 2 1 -0.000008803 -0.000003503 -0.000031007 3 1 -0.000008009 0.000001636 -0.000005296 4 6 -0.000229767 -0.000022681 0.000069844 5 1 -0.000020044 0.000004434 0.000030572 6 6 -0.000228287 0.000021915 0.000067590 7 1 -0.000020222 -0.000003960 0.000029015 8 6 -0.000102970 -0.000024978 -0.000089964 9 1 -0.000008530 0.000003181 -0.000029495 10 1 -0.000007945 -0.000001528 -0.000005526 11 6 0.000316534 -0.000295152 0.000029748 12 1 0.000316266 0.000195026 0.000335101 13 1 -0.000264264 0.000202376 -0.000337359 14 6 0.000316625 0.000294620 0.000030102 15 1 -0.000264490 -0.000201450 -0.000337277 16 1 0.000316065 -0.000196062 0.000335246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337359 RMS 0.000175895 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 = 0.579992445 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 -0.823422 -1.504613 0.638631 2 1 0 -0.207257 -1.117110 1.438350 3 1 0 -0.852045 -2.583902 0.608476 4 6 0 -1.482554 -0.732988 -0.229423 5 1 0 -2.088742 -1.183262 -1.021633 6 6 0 -1.481022 0.735287 -0.229785 7 1 0 -2.085407 1.186434 -1.022876 8 6 0 -0.821272 1.505964 0.638643 9 1 0 -0.206836 1.117574 1.439257 10 1 0 -0.847636 2.585295 0.607947 11 6 0 2.198715 -0.665452 -0.424142 12 1 0 1.487136 -1.258377 -0.984606 13 1 0 2.902494 -1.264555 0.136535 14 6 0 2.199910 0.661965 -0.423731 15 1 0 2.904766 1.259452 0.137318 16 1 0 1.489397 1.256516 -0.983823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080090 1.804417 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097721 2.479610 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162678 7 H 3.405135 3.858937 4.289280 2.162679 2.369698 8 C 3.010577 2.810171 4.090093 2.490730 3.405133 9 H 2.810168 2.234684 3.848041 2.799380 3.858937 10 H 4.090095 3.848046 5.169199 3.480705 4.289277 11 C 3.311644 3.075967 3.748851 3.687033 4.359748 12 H 2.834468 2.960007 3.125171 3.108922 3.576859 13 H 3.767251 3.374465 4.007489 4.432283 5.124490 14 C 3.868231 3.525182 4.573350 3.942612 4.706897 15 H 4.668057 4.126188 5.395090 4.832483 5.678480 16 H 3.950358 3.792052 4.771434 3.655098 4.330938 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097720 1.081370 0.000000 10 H 2.127322 2.479611 1.080090 1.804414 0.000000 11 C 3.942119 4.705493 3.868446 3.526770 4.573053 12 H 3.654369 4.329161 3.950350 3.793388 4.770870 13 H 4.832057 5.677212 4.668438 4.127899 5.395095 14 C 3.686767 4.358667 3.311874 3.077455 3.748479 15 H 4.432229 5.123788 3.767686 3.375980 4.007478 16 H 3.108640 3.575704 2.834398 2.961052 3.124277 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123755 2.514895 3.099652 1.082600 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773869 2.0954677 1.5625876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571063813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329944211E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091917 -0.000000012 -0.000067836 2 1 0.000003877 -0.000000181 -0.000014681 3 1 -0.000008446 -0.000000034 -0.000005113 4 6 -0.000245747 -0.000000052 0.000050220 5 1 -0.000032550 0.000000059 0.000013464 6 6 -0.000243835 0.000000439 0.000048600 7 1 -0.000031925 -0.000000007 0.000012935 8 6 -0.000093043 0.000000207 -0.000067003 9 1 0.000003308 0.000000180 -0.000014211 10 1 -0.000008301 0.000000052 -0.000005246 11 6 0.000320236 -0.000001455 0.000021243 12 1 -0.000020436 0.000001239 0.000065748 13 1 0.000074664 0.000000945 -0.000062815 14 6 0.000319979 0.000000900 0.000021632 15 1 0.000074621 -0.000001041 -0.000062754 16 1 -0.000020484 -0.000001237 0.000065816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320236 RMS 0.000089951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264689 Magnitude of analytic gradient = 0.0006231988 Magnitude of difference = 0.0000093230 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 = 0.872917158 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 = 10.18819 # 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 -0.828129 -1.504617 0.635501 2 1 0 -0.205141 -1.117190 1.430034 3 1 0 -0.857195 -2.583921 0.605691 4 6 0 -1.494755 -0.732983 -0.226834 5 1 0 -2.107907 -1.183245 -1.013739 6 6 0 -1.493112 0.735302 -0.227289 7 1 0 -2.104137 1.186446 -1.015337 8 6 0 -0.826044 1.505978 0.635559 9 1 0 -0.205114 1.117656 1.431257 10 1 0 -0.852685 2.585326 0.605070 11 6 0 2.214753 -0.665459 -0.423417 12 1 0 1.478467 -1.258258 -0.952954 13 1 0 2.943458 -1.264613 0.106073 14 6 0 2.215932 0.661944 -0.422981 15 1 0 2.945698 1.259452 0.106903 16 1 0 1.480693 1.256397 -0.952120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081433 0.000000 3 H 1.080107 1.804443 0.000000 4 C 1.335451 2.134463 2.127335 0.000000 5 H 2.112132 3.097887 2.479663 1.094491 0.000000 6 C 2.490752 2.799521 3.480732 1.468287 2.162707 7 H 3.405185 3.859115 4.289321 2.162705 2.369695 8 C 3.010596 2.810289 4.090127 2.490752 3.405184 9 H 2.810283 2.234847 3.848174 2.799519 3.859115 10 H 4.090130 3.848182 5.169249 3.480732 4.289318 11 C 3.329358 3.081434 3.765160 3.715327 4.393401 12 H 2.811452 2.921142 3.105169 3.105352 3.587673 13 H 3.816119 3.418813 4.054029 4.482320 5.174638 14 C 3.883384 3.529955 4.586711 3.969067 4.738069 15 H 4.707575 4.162559 5.429761 4.878402 5.723769 16 H 3.933751 3.761730 4.758208 3.651981 4.339781 6 7 8 9 10 6 C 0.000000 7 H 1.094488 0.000000 8 C 1.335450 2.112127 0.000000 9 H 2.134457 3.097878 1.081427 0.000000 10 H 2.127335 2.479661 1.080107 1.804436 0.000000 11 C 3.968484 4.736321 3.883686 3.532007 4.586346 12 H 3.651185 4.337686 3.933845 3.763492 4.757609 13 H 4.877903 5.722190 4.708043 4.164711 5.429708 14 C 3.714927 4.391922 3.329642 3.083397 3.764665 15 H 4.482125 5.173547 3.816580 3.420765 4.053865 16 H 3.104905 3.586070 2.811414 2.922616 3.104118 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124123 2.126220 0.000000 15 H 2.126218 3.100794 2.524066 1.081828 0.000000 16 H 2.124124 2.514655 3.100797 1.083484 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889170 2.0697394 1.5465728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062571456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726043779E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106234 0.000022653 -0.000075829 2 1 -0.000009393 -0.000002945 -0.000026160 3 1 -0.000008379 0.000001424 -0.000004371 4 6 -0.000213701 -0.000019664 0.000063662 5 1 -0.000018278 0.000003836 0.000026633 6 6 -0.000211858 0.000018601 0.000060820 7 1 -0.000018497 -0.000003263 0.000024698 8 6 -0.000107202 -0.000021246 -0.000074216 9 1 -0.000009060 0.000002555 -0.000024302 10 1 -0.000008296 -0.000001298 -0.000004665 11 6 0.000306326 -0.000273184 0.000019969 12 1 0.000309780 0.000179883 0.000293669 13 1 -0.000260467 0.000187594 -0.000297279 14 6 0.000306053 0.000272653 0.000020448 15 1 -0.000260539 -0.000186509 -0.000297054 16 1 0.000309746 -0.000181090 0.000293978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309780 RMS 0.000163747 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 = 0.587872857 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 -0.828070 -1.504618 0.635596 2 1 0 -0.205561 -1.117194 1.430467 3 1 0 -0.857097 -2.583924 0.605754 4 6 0 -1.494237 -0.732984 -0.227050 5 1 0 -2.106948 -1.183248 -1.014256 6 6 0 -1.492599 0.735302 -0.227502 7 1 0 -2.103200 1.186447 -1.015842 8 6 0 -0.825982 1.505979 0.635652 9 1 0 -0.205514 1.117661 1.431678 10 1 0 -0.852592 2.585328 0.605136 11 6 0 2.214213 -0.665459 -0.423309 12 1 0 1.477116 -1.258247 -0.950105 13 1 0 2.943755 -1.264598 0.103383 14 6 0 2.215392 0.661944 -0.422873 15 1 0 2.945996 1.259440 0.104213 16 1 0 1.479342 1.256385 -0.949271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080108 1.804424 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097791 2.479608 1.094461 0.000000 6 C 2.490739 2.799478 3.480724 1.468288 2.162693 7 H 3.405148 3.859045 4.289294 2.162694 2.369698 8 C 3.010598 2.810283 4.090130 2.490738 3.405145 9 H 2.810279 2.234855 3.848173 2.799478 3.859044 10 H 4.090133 3.848181 5.169254 3.480724 4.289289 11 C 3.328807 3.081534 3.764627 3.714254 4.392010 12 H 2.808742 2.918633 3.102686 3.102845 3.585422 13 H 3.816743 3.420683 4.054562 4.481917 5.173523 14 C 3.882913 3.530044 4.586275 3.968063 4.736780 15 H 4.708074 4.164091 5.430148 4.878029 5.722756 16 H 3.931806 3.759778 4.756577 3.649845 4.337915 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097789 1.081401 0.000000 10 H 2.127320 2.479608 1.080108 1.804419 0.000000 11 C 3.967484 4.735050 3.883211 3.532077 4.585914 12 H 3.649055 4.335840 3.931899 3.761525 4.755984 13 H 4.877533 5.721192 4.708537 4.166223 5.430096 14 C 3.713859 4.390552 3.329087 3.083475 3.764138 15 H 4.481728 5.172449 3.817201 3.422613 4.054402 16 H 3.102405 3.583843 2.808701 2.920086 3.101643 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099669 2.524039 1.081019 0.000000 16 H 2.123713 2.514634 3.099668 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): 4.0890398 2.0707032 1.5470931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195389729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710539603E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098018 0.000000014 -0.000054654 2 1 0.000001454 -0.000000172 -0.000012217 3 1 -0.000008835 -0.000000029 -0.000004118 4 6 -0.000227824 -0.000000048 0.000046627 5 1 -0.000029162 0.000000045 0.000011837 6 6 -0.000225433 0.000000401 0.000044569 7 1 -0.000028383 -0.000000002 0.000011170 8 6 -0.000099399 0.000000223 -0.000053665 9 1 0.000000749 0.000000181 -0.000011632 10 1 -0.000008652 0.000000050 -0.000004293 11 6 0.000309616 -0.000001546 0.000011491 12 1 -0.000012529 0.000001191 0.000059078 13 1 0.000064950 0.000001004 -0.000057812 14 6 0.000309191 0.000000981 0.000012139 15 1 0.000064880 -0.000001085 -0.000057709 16 1 -0.000012605 -0.000001207 0.000059189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309616 RMS 0.000085244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933756 Magnitude of analytic gradient = 0.0005905884 Magnitude of difference = 0.0000087757 Angle between gradients (degrees)= 0.8054 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868952123 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 = 10.44919 # 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 -0.833517 -1.504617 0.632928 2 1 0 -0.204883 -1.117271 1.423069 3 1 0 -0.862950 -2.583938 0.603402 4 6 0 -1.506458 -0.732980 -0.224465 5 1 0 -2.125461 -1.183238 -1.006793 6 6 0 -1.504667 0.735317 -0.225047 7 1 0 -2.121117 1.186461 -1.008872 8 6 0 -0.831517 1.505991 0.633045 9 1 0 -0.205375 1.117747 1.424711 10 1 0 -0.858308 2.585357 0.602652 11 6 0 2.231006 -0.665469 -0.423041 12 1 0 1.472005 -1.258156 -0.919604 13 1 0 2.982673 -1.264644 0.073126 14 6 0 2.232155 0.661922 -0.422561 15 1 0 2.984858 1.259433 0.074040 16 1 0 1.474172 1.256283 -0.918681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081452 0.000000 3 H 1.080126 1.804443 0.000000 4 C 1.335438 2.134512 2.127324 0.000000 5 H 2.112129 3.097934 2.479641 1.094501 0.000000 6 C 2.490756 2.799608 3.480744 1.468299 2.162722 7 H 3.405191 3.859206 4.289326 2.162720 2.369704 8 C 3.010609 2.810394 4.090157 2.490756 3.405189 9 H 2.810387 2.235019 3.848301 2.799605 3.859206 10 H 4.090161 3.848312 5.169297 3.480745 4.289323 11 C 3.348215 3.089628 3.782416 3.743344 4.425794 12 H 2.790436 2.884426 3.086950 3.103267 3.599302 13 H 3.864489 3.464762 4.100066 4.530289 5.221674 14 C 3.899525 3.537094 4.600857 3.995275 4.768098 15 H 4.746821 4.200363 5.464188 4.922472 5.766298 16 H 3.918608 3.733199 4.746175 3.650104 4.349297 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335437 2.112123 0.000000 9 H 2.134505 3.097922 1.081445 0.000000 10 H 2.127325 2.479639 1.080126 1.804434 0.000000 11 C 3.994578 4.765902 3.899949 3.539773 4.600410 12 H 3.649236 4.346798 3.918858 3.735549 4.745547 13 H 4.921887 5.764314 4.747418 4.203120 5.464068 14 C 3.742758 4.423786 3.348558 3.092206 3.781749 15 H 4.529898 5.220058 3.864970 3.467271 4.099686 16 H 3.102582 3.597098 2.790414 2.886443 3.085669 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807670 0.000000 14 C 1.327391 2.124048 2.126180 0.000000 15 H 2.126177 3.100695 2.524079 1.081755 0.000000 16 H 2.124050 2.514441 3.100699 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): 4.0997126 2.0441012 1.5306963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584711165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157096201E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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 -0.000108629 0.000018647 -0.000059247 2 1 -0.000009585 -0.000002363 -0.000021095 3 1 -0.000008659 0.000001194 -0.000003354 4 6 -0.000196289 -0.000016124 0.000056299 5 1 -0.000016629 0.000003174 0.000022274 6 6 -0.000193943 0.000014708 0.000052682 7 1 -0.000016874 -0.000002483 0.000019864 8 6 -0.000109834 -0.000016916 -0.000057271 9 1 -0.000009205 0.000001893 -0.000018802 10 1 -0.000008548 -0.000001045 -0.000003730 11 6 0.000293002 -0.000245875 0.000009795 12 1 0.000292808 0.000161360 0.000249792 13 1 -0.000246501 0.000168975 -0.000254213 14 6 0.000292197 0.000245327 0.000010471 15 1 -0.000246338 -0.000167653 -0.000253786 16 1 0.000293027 -0.000162819 0.000250321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293027 RMS 0.000148948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573501842 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 -0.833452 -1.504619 0.633004 2 1 0 -0.205243 -1.117277 1.423454 3 1 0 -0.862847 -2.583941 0.603444 4 6 0 -1.505989 -0.732981 -0.224668 5 1 0 -2.124602 -1.183239 -1.007270 6 6 0 -1.504205 0.735317 -0.225246 7 1 0 -2.120285 1.186461 -1.009333 8 6 0 -0.831447 1.505994 0.633119 9 1 0 -0.205710 1.117754 1.425081 10 1 0 -0.858210 2.585360 0.602697 11 6 0 2.230504 -0.665469 -0.422925 12 1 0 1.470752 -1.258151 -0.916788 13 1 0 2.982948 -1.264630 0.070485 14 6 0 2.231654 0.661923 -0.422445 15 1 0 2.985133 1.259423 0.071399 16 1 0 1.472920 1.256275 -0.915864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.080127 1.804428 0.000000 4 C 1.335415 2.134462 2.127311 0.000000 5 H 2.112073 3.097855 2.479595 1.094477 0.000000 6 C 2.490747 2.799575 3.480739 1.468300 2.162710 7 H 3.405162 3.859151 4.289305 2.162711 2.369705 8 C 3.010613 2.810393 4.090163 2.490746 3.405157 9 H 2.810388 2.235032 3.848306 2.799574 3.859151 10 H 4.090167 3.848316 5.169304 3.480739 4.289299 11 C 3.347684 3.089678 3.781903 3.742358 4.424534 12 H 2.787823 2.881933 3.084560 3.100939 3.597273 13 H 3.865091 3.466526 4.100581 4.529936 5.220656 14 C 3.899070 3.537140 4.600436 3.994352 4.766929 15 H 4.747307 4.201817 5.464565 4.922145 5.765373 16 H 3.916744 3.731272 4.744614 3.648122 4.347614 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134461 3.097853 1.081425 0.000000 10 H 2.127313 2.479596 1.080127 1.804423 0.000000 11 C 3.993661 4.764755 3.899490 3.539795 4.599994 12 H 3.647261 4.345140 3.916992 3.733604 4.743994 13 H 4.921564 5.763406 4.747897 4.204548 5.464447 14 C 3.741780 4.422551 3.348023 3.092228 3.781242 15 H 4.529552 5.219062 3.865568 3.469007 4.100205 16 H 3.100262 3.595099 2.787798 2.883923 3.083288 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514427 3.099683 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): 4.0998429 2.0449808 1.5311699 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706898420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144542133E-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 -0.000102664 0.000000103 -0.000041089 2 1 -0.000000806 -0.000000146 -0.000009690 3 1 -0.000009135 -0.000000019 -0.000003057 4 6 -0.000208048 -0.000000031 0.000042292 5 1 -0.000025627 0.000000029 0.000010087 6 6 -0.000205009 0.000000347 0.000039642 7 1 -0.000024637 0.000000005 0.000009235 8 6 -0.000104406 0.000000195 -0.000039890 9 1 -0.000001701 0.000000166 -0.000008951 10 1 -0.000008901 0.000000044 -0.000003288 11 6 0.000295848 -0.000001533 0.000001978 12 1 -0.000005758 0.000001071 0.000051457 13 1 0.000055820 0.000000974 -0.000051756 14 6 0.000295185 0.000000940 0.000002995 15 1 0.000055712 -0.000001038 -0.000051593 16 1 -0.000005874 -0.000001108 0.000051631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295848 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 = 0.0005560139 Magnitude of analytic gradient = 0.0005539192 Magnitude of difference = 0.0000076820 Angle between gradients (degrees)= 0.7631 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854602084 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 = 10.71018 # 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 -0.839648 -1.504609 0.630857 2 1 0 -0.206056 -1.117343 1.417085 3 1 0 -0.869433 -2.583946 0.601601 4 6 0 -1.518152 -0.732977 -0.222123 5 1 0 -2.142333 -1.183237 -1.000339 6 6 0 -1.516152 0.735332 -0.222887 7 1 0 -2.137175 1.186478 -1.003107 8 6 0 -0.837768 1.506003 0.631055 9 1 0 -0.207284 1.117840 1.419322 10 1 0 -0.864601 2.585386 0.600660 11 6 0 2.247991 -0.665482 -0.423139 12 1 0 1.468940 -1.258089 -0.887688 13 1 0 3.019952 -1.264666 0.040650 14 6 0 2.249091 0.661899 -0.422584 15 1 0 3.022043 1.259410 0.041705 16 1 0 1.471009 1.256187 -0.886615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080144 1.804441 0.000000 4 C 1.335425 2.134557 2.127308 0.000000 5 H 2.112125 3.097975 2.479611 1.094512 0.000000 6 C 2.490758 2.799690 3.480752 1.468311 2.162739 7 H 3.405197 3.859292 4.289330 2.162737 2.369721 8 C 3.010612 2.810489 4.090177 2.490757 3.405194 9 H 2.810480 2.235184 3.848418 2.799686 3.859291 10 H 4.090182 3.848432 5.169334 3.480752 4.289326 11 C 3.368761 3.100476 3.801174 3.772108 4.458270 12 H 2.774226 2.852613 3.073087 3.105067 3.613805 13 H 3.911831 3.510471 4.145175 4.576694 5.266827 14 C 3.917116 3.546524 4.616237 4.022186 4.798221 15 H 4.785348 4.238071 5.498040 4.965137 5.807164 16 H 3.906898 3.708534 4.736990 3.651494 4.361188 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335423 2.112118 0.000000 9 H 2.134549 3.097960 1.081456 0.000000 10 H 2.127310 2.479609 1.080144 1.804429 0.000000 11 C 4.021337 4.795393 3.917726 3.550109 4.615683 12 H 3.650544 4.358130 3.907389 3.711747 4.736338 13 H 4.964442 5.804610 4.786145 4.241713 5.497842 14 C 3.771250 4.455504 3.369178 3.103914 3.800251 15 H 4.576012 5.264455 3.912324 3.513748 4.144471 16 H 3.104023 3.610737 2.774199 2.855373 3.071454 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 H 1.081687 1.807620 0.000000 14 C 1.327381 2.123984 2.126138 0.000000 15 H 2.126134 3.100597 2.524077 1.081684 0.000000 16 H 2.123987 2.514277 3.100604 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): 4.1094944 2.0176642 1.5144872 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998269077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642536963E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107963 0.000014682 -0.000043693 2 1 -0.000009386 -0.000001838 -0.000016432 3 1 -0.000008717 0.000000969 -0.000002367 4 6 -0.000177682 -0.000012604 0.000048442 5 1 -0.000015018 0.000002554 0.000018063 6 6 -0.000174596 0.000010751 0.000043751 7 1 -0.000015260 -0.000001714 0.000015024 8 6 -0.000109548 -0.000012526 -0.000041209 9 1 -0.000008986 0.000001273 -0.000013566 10 1 -0.000008563 -0.000000795 -0.000002856 11 6 0.000275287 -0.000219231 0.000001003 12 1 0.000272141 0.000143419 0.000210011 13 1 -0.000229335 0.000150737 -0.000214840 14 6 0.000273729 0.000218642 0.000001974 15 1 -0.000228826 -0.000149043 -0.000214139 16 1 0.000272724 -0.000145273 0.000210833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275287 RMS 0.000134101 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 = 0.543204146 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 -0.839579 -1.504612 0.630916 2 1 0 -0.206360 -1.117350 1.417421 3 1 0 -0.869328 -2.583950 0.601624 4 6 0 -1.517738 -0.732978 -0.222309 5 1 0 -2.141581 -1.183237 -1.000769 6 6 0 -1.515747 0.735332 -0.223067 7 1 0 -2.136457 1.186477 -1.003516 8 6 0 -0.837694 1.506006 0.631110 9 1 0 -0.207556 1.117848 1.419638 10 1 0 -0.864504 2.585390 0.600689 11 6 0 2.247537 -0.665482 -0.423022 12 1 0 1.467815 -1.258088 -0.884961 13 1 0 3.020193 -1.264653 0.038103 14 6 0 2.248638 0.661899 -0.422467 15 1 0 3.022285 1.259403 0.039159 16 1 0 1.469884 1.256181 -0.883887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.080145 1.804429 0.000000 4 C 1.335407 2.134519 2.127299 0.000000 5 H 2.112081 3.097913 2.479574 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162729 7 H 3.405176 3.859253 4.289314 2.162731 2.369722 8 C 3.010619 2.810492 4.090185 2.490750 3.405170 9 H 2.810486 2.235200 3.848428 2.799665 3.859251 10 H 4.090190 3.848440 5.169342 3.480748 4.289306 11 C 3.368266 3.100488 3.800694 3.771226 4.457154 12 H 2.771773 2.850198 3.070844 3.102962 3.612028 13 H 3.912397 3.512102 4.145658 4.576387 5.265909 14 C 3.916691 3.546538 4.615843 4.021360 4.797185 15 H 4.785807 4.239423 5.498398 4.964853 5.806329 16 H 3.905154 3.706678 4.735532 3.649702 4.359713 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134517 3.097910 1.081442 0.000000 10 H 2.127300 2.479575 1.080145 1.804422 0.000000 11 C 4.020519 4.794385 3.917296 3.550091 4.615295 12 H 3.648762 4.356688 3.905644 3.709867 4.734890 13 H 4.964162 5.803796 4.786596 4.243031 5.498200 14 C 3.770377 4.454420 3.368678 3.103889 3.799779 15 H 4.575713 5.263565 3.912884 3.515343 4.144960 16 H 3.101928 3.608998 2.771741 2.852923 3.069223 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123661 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123659 2.514270 3.099698 1.082837 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096280 2.0184456 1.5149069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108382036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632483451E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 -0.000104150 0.000000220 -0.000028792 2 1 -0.000002601 -0.000000111 -0.000007385 3 1 -0.000009210 -0.000000004 -0.000002061 4 6 -0.000186958 -0.000000013 0.000037475 5 1 -0.000022161 0.000000014 0.000008390 6 6 -0.000183001 0.000000294 0.000033984 7 1 -0.000020869 0.000000009 0.000007277 8 6 -0.000106431 0.000000163 -0.000027286 9 1 -0.000003768 0.000000148 -0.000006423 10 1 -0.000008909 0.000000038 -0.000002372 11 6 0.000277726 -0.000001466 -0.000005864 12 1 -0.000000749 0.000000921 0.000044182 13 1 0.000047719 0.000000894 -0.000045743 14 6 0.000276726 0.000000820 -0.000004328 15 1 0.000047556 -0.000000940 -0.000045496 16 1 -0.000000919 -0.000000986 0.000044442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277726 RMS 0.000073950 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 = 0.0005138023 Magnitude of analytic gradient = 0.0005123373 Magnitude of difference = 0.0000065009 Angle between gradients (degrees)= 0.7073 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847891168 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97122 # 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 -0.846447 -1.504591 0.629289 2 1 0 -0.208541 -1.117399 1.412067 3 1 0 -0.876604 -2.583943 0.600321 4 6 0 -1.529769 -0.732974 -0.219831 5 1 0 -2.158489 -1.183243 -0.994394 6 6 0 -1.527460 0.735347 -0.220866 7 1 0 -2.152127 1.186494 -0.998184 8 6 0 -0.844748 1.506014 0.629602 9 1 0 -0.210860 1.117936 1.415183 10 1 0 -0.871494 2.585414 0.599092 11 6 0 2.265571 -0.665500 -0.423693 12 1 0 1.468754 -1.258056 -0.857109 13 1 0 3.055541 -1.264679 0.008583 14 6 0 2.266589 0.661871 -0.423014 15 1 0 3.057477 1.259387 0.009875 16 1 0 1.470661 1.256097 -0.855787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081472 0.000000 3 H 1.080161 1.804436 0.000000 4 C 1.335412 2.134599 2.127289 0.000000 5 H 2.112122 3.098012 2.479577 1.094522 0.000000 6 C 2.490756 2.799765 3.480754 1.468323 2.162760 7 H 3.405202 3.859373 4.289332 2.162757 2.369748 8 C 3.010606 2.810571 4.090186 2.490755 3.405199 9 H 2.810560 2.235339 3.848522 2.799760 3.859370 10 H 4.090193 3.848540 5.169359 3.480755 4.289327 11 C 3.390796 3.113753 3.821294 3.801410 4.490663 12 H 2.762302 2.825289 3.063132 3.110140 3.630610 13 H 3.958326 3.556078 4.189555 4.621683 5.310245 14 C 3.935974 3.558032 4.632729 4.049594 4.828274 15 H 4.823264 4.275761 5.531437 5.006505 5.846477 16 H 3.898184 3.687325 4.730307 3.655601 4.374964 6 7 8 9 10 6 C 0.000000 7 H 1.094516 0.000000 8 C 1.335410 2.112113 0.000000 9 H 2.134588 3.097993 1.081460 0.000000 10 H 2.127291 2.479574 1.080162 1.804420 0.000000 11 C 4.048530 4.824519 3.936875 3.562979 4.632031 12 H 3.654553 4.371099 3.899061 3.691849 4.729645 13 H 5.005662 5.843085 4.824382 4.280743 5.531141 14 C 3.800141 4.486770 3.391311 3.118448 3.819985 15 H 4.620553 5.306739 3.958819 3.560468 4.188358 16 H 3.108542 3.626254 2.762237 2.829118 3.060955 11 12 13 14 15 11 C 0.000000 12 H 1.083461 0.000000 13 H 1.081633 1.807584 0.000000 14 C 1.327372 2.123935 2.126104 0.000000 15 H 2.126097 3.100519 2.524067 1.081629 0.000000 16 H 2.123940 2.514154 3.100531 1.083466 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): 4.1182217 1.9907148 1.4980943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321101665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181328788E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103976 0.000011186 -0.000030443 2 1 -0.000008894 -0.000001425 -0.000012549 3 1 -0.000008518 0.000000774 -0.000001479 4 6 -0.000158382 -0.000009509 0.000040806 5 1 -0.000013392 0.000002055 0.000014418 6 6 -0.000154164 0.000007090 0.000034546 7 1 -0.000013573 -0.000001021 0.000010505 8 6 -0.000106183 -0.000008450 -0.000027203 9 1 -0.000008526 0.000000738 -0.000008890 10 1 -0.000008300 -0.000000566 -0.000002127 11 6 0.000253532 -0.000197846 -0.000005557 12 1 0.000254130 0.000128969 0.000177867 13 1 -0.000215461 0.000136177 -0.000182965 14 6 0.000250863 0.000197170 -0.000004146 15 1 -0.000214424 -0.000133864 -0.000181880 16 1 0.000255267 -0.000131480 0.000179098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255267 RMS 0.000121201 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 = 0.579903461 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 -0.846379 -1.504595 0.629336 2 1 0 -0.208803 -1.117409 1.412366 3 1 0 -0.876499 -2.583948 0.600332 4 6 0 -1.529398 -0.732974 -0.220003 5 1 0 -2.157819 -1.183243 -0.994787 6 6 0 -1.527101 0.735347 -0.221030 7 1 0 -2.151504 1.186493 -0.998548 8 6 0 -0.844672 1.506018 0.629644 9 1 0 -0.211079 1.117946 1.415455 10 1 0 -0.871400 2.585418 0.599110 11 6 0 2.265158 -0.665500 -0.423579 12 1 0 1.467752 -1.258059 -0.854474 13 1 0 3.055737 -1.264665 0.006128 14 6 0 2.266177 0.661872 -0.422899 15 1 0 3.057674 1.259382 0.007420 16 1 0 1.469660 1.256091 -0.853151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081459 0.000000 3 H 1.080162 1.804427 0.000000 4 C 1.335399 2.134570 2.127282 0.000000 5 H 2.112088 3.097965 2.479548 1.094507 0.000000 6 C 2.490752 2.799750 3.480752 1.468324 2.162751 7 H 3.405189 3.859347 4.289321 2.162753 2.369747 8 C 3.010614 2.810578 4.090195 2.490751 3.405181 9 H 2.810571 2.235358 3.848536 2.799749 3.859344 10 H 4.090202 3.848552 5.169369 3.480752 4.289311 11 C 3.390335 3.113744 3.820844 3.800612 4.489662 12 H 2.760014 2.822975 3.061039 3.108244 3.629057 13 H 3.958846 3.557585 4.189996 4.621395 5.309390 14 C 3.935579 3.558028 4.632360 4.048846 4.827343 15 H 4.823689 4.277018 5.531767 5.006240 5.845700 16 H 3.896562 3.685554 4.728951 3.653985 4.373673 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134568 3.097960 1.081452 0.000000 10 H 2.127284 2.479550 1.080163 1.804417 0.000000 11 C 4.047793 4.823626 3.936472 3.562930 4.631670 12 H 3.652953 4.369852 3.897439 3.690047 4.728304 13 H 5.005403 5.842337 4.824795 4.281953 5.531472 14 C 3.799356 4.485811 3.390842 3.118388 3.819545 15 H 4.620278 5.305923 3.959330 3.561925 4.188806 16 H 3.106659 3.624750 2.759942 2.826754 3.058879 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806204 0.000000 14 C 1.327372 2.123646 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123644 2.514151 3.099712 1.082891 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183514 1.9914129 1.4984693 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420803464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173033996E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102044 0.000000339 -0.000018577 2 1 -0.000003807 -0.000000077 -0.000005454 3 1 -0.000009037 0.000000009 -0.000001193 4 6 -0.000165387 0.000000006 0.000032561 5 1 -0.000018931 0.000000001 0.000006878 6 6 -0.000160051 0.000000247 0.000027818 7 1 -0.000017188 0.000000008 0.000005370 8 6 -0.000105170 0.000000173 -0.000016584 9 1 -0.000005389 0.000000137 -0.000004161 10 1 -0.000008634 0.000000034 -0.000001619 11 6 0.000255588 -0.000001429 -0.000011556 12 1 0.000002559 0.000000788 0.000037938 13 1 0.000040664 0.000000821 -0.000040417 14 6 0.000254097 0.000000679 -0.000009277 15 1 0.000040423 -0.000000844 -0.000040051 16 1 0.000002308 -0.000000894 0.000038323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255588 RMS 0.000067305 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 = 0.0004673350 Magnitude of analytic gradient = 0.0004663029 Magnitude of difference = 0.0000055951 Angle between gradients (degrees)= 0.6749 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 = 0.860178607 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 = 11.23231 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853807 -1.504561 0.628194 2 1 0 -0.212118 -1.117437 1.407911 3 1 0 -0.884412 -2.583927 0.599585 4 6 0 -1.541248 -0.732970 -0.217599 5 1 0 -2.173973 -1.183257 -0.988897 6 6 0 -1.538460 0.735362 -0.219059 7 1 0 -2.165741 1.186505 -0.994284 8 6 0 -0.852391 1.506029 0.628685 9 1 0 -0.216140 1.118043 1.412396 10 1 0 -0.878878 2.585444 0.597903 11 6 0 2.283584 -0.665528 -0.424668 12 1 0 1.470865 -1.258063 -0.827507 13 1 0 3.089719 -1.264681 -0.023389 14 6 0 2.284464 0.661837 -0.423780 15 1 0 3.091393 1.259370 -0.021702 16 1 0 1.472500 1.255995 -0.825773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081475 0.000000 3 H 1.080178 1.804428 0.000000 4 C 1.335400 2.134639 2.127267 0.000000 5 H 2.112122 3.098047 2.479540 1.094532 0.000000 6 C 2.490752 2.799836 3.480752 1.468335 2.162782 7 H 3.405208 3.859447 4.289333 2.162779 2.369783 8 C 3.010591 2.810644 4.090185 2.490750 3.405204 9 H 2.810631 2.235488 3.848614 2.799829 3.859443 10 H 4.090195 3.848638 5.169374 3.480754 4.289326 11 C 3.414047 3.129072 3.842596 3.831026 4.522854 12 H 2.753893 2.801660 3.056442 3.117777 3.649176 13 H 4.004185 3.601725 4.233464 4.665435 5.352129 14 C 3.955841 3.571250 4.650165 4.077262 4.858126 15 H 4.860687 4.313489 5.564526 5.046697 5.884384 16 H 3.891837 3.668850 4.725641 3.661766 4.390140 6 7 8 9 10 6 C 0.000000 7 H 1.094525 0.000000 8 C 1.335398 2.112110 0.000000 9 H 2.134625 3.098022 1.081459 0.000000 10 H 2.127270 2.479537 1.080179 1.804408 0.000000 11 C 4.075879 4.852935 3.957216 3.578344 4.649262 12 H 3.660600 4.385046 3.893357 3.675464 4.725001 13 H 5.045642 5.879694 4.862331 4.320596 5.564101 14 C 3.829108 4.517197 3.414704 3.135711 3.840681 15 H 4.663590 5.346838 4.004657 3.607822 4.231481 16 H 3.115292 3.642804 2.753740 2.807122 3.053402 11 12 13 14 15 11 C 0.000000 12 H 1.083462 0.000000 13 H 1.081602 1.807578 0.000000 14 C 1.327365 2.123901 2.126080 0.000000 15 H 2.126069 3.100468 2.524052 1.081595 0.000000 16 H 2.123910 2.514060 3.100488 1.083470 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259154 1.9635732 1.4816790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577718113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 -0.000199 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771546015E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097101 0.000008376 -0.000019872 2 1 -0.000008206 -0.000001146 -0.000009616 3 1 -0.000008107 0.000000631 -0.000000688 4 6 -0.000139096 -0.000007014 0.000033958 5 1 -0.000011753 0.000001728 0.000011578 6 6 -0.000133027 0.000003853 0.000025290 7 1 -0.000011739 -0.000000438 0.000006398 8 6 -0.000100365 -0.000004819 -0.000015448 9 1 -0.000007993 0.000000310 -0.000004823 10 1 -0.000007779 -0.000000381 -0.000001571 11 6 0.000229058 -0.000183423 -0.000009934 12 1 0.000242007 0.000118947 0.000153517 13 1 -0.000208243 0.000126623 -0.000158983 14 6 0.000224613 0.000182588 -0.000007856 15 1 -0.000206335 -0.000123237 -0.000157318 16 1 0.000244066 -0.000122598 0.000155369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244066 RMS 0.000111077 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 = 0.575188602 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853738 -1.504567 0.628236 2 1 0 -0.212359 -1.117448 1.408196 3 1 0 -0.884304 -2.583933 0.599587 4 6 0 -1.540900 -0.732970 -0.217764 5 1 0 -2.173344 -1.183257 -0.989277 6 6 0 -1.538130 0.735362 -0.219212 7 1 0 -2.165181 1.186504 -0.994617 8 6 0 -0.852311 1.506034 0.628720 9 1 0 -0.216316 1.118054 1.412637 10 1 0 -0.878786 2.585450 0.597916 11 6 0 2.283192 -0.665528 -0.424555 12 1 0 1.469955 -1.258070 -0.824910 13 1 0 3.089862 -1.264665 -0.025805 14 6 0 2.284073 0.661837 -0.423667 15 1 0 3.091538 1.259369 -0.024117 16 1 0 1.471592 1.255988 -0.823174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080179 1.804421 0.000000 4 C 1.335391 2.134617 2.127262 0.000000 5 H 2.112096 3.098011 2.479517 1.094521 0.000000 6 C 2.490751 2.799827 3.480752 1.468335 2.162774 7 H 3.405201 3.859432 4.289327 2.162778 2.369780 8 C 3.010601 2.810655 4.090196 2.490749 3.405191 9 H 2.810646 2.235510 3.848632 2.799825 3.859428 10 H 4.090205 3.848653 5.169385 3.480753 4.289313 11 C 3.413603 3.129054 3.842158 3.830272 4.521910 12 H 2.751716 2.799414 3.054446 3.116023 3.647772 13 H 4.004660 3.603151 4.233862 4.665137 5.351284 14 C 3.955460 3.571239 4.649805 4.076555 4.857248 15 H 4.861081 4.314686 5.564827 5.046424 5.883616 16 H 3.890297 3.667138 4.724351 3.660271 4.388971 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134614 3.098005 1.081455 0.000000 10 H 2.127265 2.479521 1.080179 1.804407 0.000000 11 C 4.075188 4.852114 3.956823 3.578265 4.648914 12 H 3.659128 4.383943 3.891816 3.673703 4.723734 13 H 5.045377 5.878971 4.862706 4.321722 5.564403 14 C 3.828374 4.516317 3.414248 3.135617 3.840260 15 H 4.663311 5.346052 4.005120 3.609173 4.231889 16 H 3.113559 3.641475 2.751553 2.804801 3.051432 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806298 0.000000 14 C 1.327366 2.123636 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123633 2.514060 3.099724 1.082935 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260361 1.9642215 1.4820288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670768310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764309933E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096785 0.000000462 -0.000010533 2 1 -0.000004420 -0.000000045 -0.000003958 3 1 -0.000008665 0.000000024 -0.000000447 4 6 -0.000144185 0.000000025 0.000027969 5 1 -0.000016060 -0.000000008 0.000005639 6 6 -0.000136685 0.000000212 0.000021264 7 1 -0.000013603 0.000000001 0.000003512 8 6 -0.000101269 0.000000256 -0.000007748 9 1 -0.000006658 0.000000138 -0.000002135 10 1 -0.000008109 0.000000038 -0.000001052 11 6 0.000230674 -0.000001499 -0.000015383 12 1 0.000004588 0.000000701 0.000032808 13 1 0.000034453 0.000000802 -0.000035939 14 6 0.000228419 0.000000558 -0.000011985 15 1 0.000034090 -0.000000791 -0.000035392 16 1 0.000004213 -0.000000874 0.000033380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230674 RMS 0.000060227 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 = 0.0004180542 Magnitude of analytic gradient = 0.0004172628 Magnitude of difference = 0.0000051445 Angle between gradients (degrees)= 0.6973 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 = 0.867443691 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49346 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336889 -1.405134 0.509484 2 1 0 -0.051227 -1.043936 1.493352 3 1 0 -0.236259 -2.477330 0.401917 4 6 0 -1.235921 -0.698762 -0.282969 5 1 0 -1.826277 -1.224123 -1.032954 6 6 0 -1.234696 0.700646 -0.283111 7 1 0 -1.823955 1.226866 -1.033357 8 6 0 -0.334616 1.405659 0.509392 9 1 0 -0.049987 1.044235 1.493485 10 1 0 -0.232162 2.477660 0.401573 11 6 0 1.466282 -0.699314 -0.243476 12 1 0 1.328127 -1.241242 -1.171837 13 1 0 2.019650 -1.246165 0.510362 14 6 0 1.467526 0.697060 -0.243113 15 1 0 2.021875 1.242466 0.511056 16 1 0 1.330561 1.239726 -1.171227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086307 0.000000 3 H 1.082266 1.811100 0.000000 4 C 1.391115 2.162859 2.152137 0.000000 5 H 2.151780 3.092812 2.481438 1.089496 0.000000 6 C 2.422514 2.756807 3.400833 1.399408 2.148712 7 H 3.393987 3.831888 4.278067 2.148699 2.450990 8 C 2.810794 2.654996 3.885721 2.422555 3.394059 9 H 2.655179 2.088171 3.691562 2.756857 3.831911 10 H 3.885706 3.691390 4.954992 3.400851 4.278115 11 C 2.077633 2.331988 2.544900 2.702491 3.426316 12 H 2.371915 3.007454 2.540062 2.767438 3.157506 13 H 2.361895 2.301238 2.572285 3.395256 4.144087 14 C 2.870808 2.890154 3.660013 3.042784 3.894089 15 H 3.545922 3.238873 4.352926 3.874542 4.824552 16 H 3.549713 3.771529 4.329689 3.336700 4.006906 6 7 8 9 10 6 C 0.000000 7 H 1.089497 0.000000 8 C 1.391132 2.151784 0.000000 9 H 2.162841 3.092773 1.086315 0.000000 10 H 2.152126 2.481394 1.082270 1.811124 0.000000 11 C 3.042488 3.893551 2.870705 2.890685 3.659776 12 H 3.335989 4.005790 3.549272 3.771809 4.329013 13 H 3.874330 4.824132 3.546087 3.239731 4.353086 14 C 2.702520 3.426227 2.077520 2.332198 2.544621 15 H 3.395515 4.144378 2.362135 2.301538 2.572620 16 H 2.767652 3.157554 2.371671 3.007460 2.539347 11 12 13 14 15 11 C 0.000000 12 H 1.083803 0.000000 13 H 1.083297 1.818796 0.000000 14 C 1.396374 2.153828 2.156081 0.000000 15 H 2.156041 3.079322 2.488632 1.083301 0.000000 16 H 2.153837 2.480969 3.079324 1.083808 1.818790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149926 3.9045940 2.4736326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645326194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.002130 0.000003 0.000320 Rot= 0.999953 0.000000 0.009671 -0.000005 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111552985371 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015790991 0.003666194 -0.003222253 2 1 -0.001165143 -0.000425118 0.000491190 3 1 0.000258411 0.000206403 -0.000178759 4 6 -0.002110205 0.005667974 -0.002598367 5 1 -0.000441702 -0.000182096 0.000568222 6 6 -0.002121660 -0.005657792 -0.002595598 7 1 -0.000445155 0.000183529 0.000571549 8 6 0.015785219 -0.003691838 -0.003224845 9 1 -0.001153154 0.000425161 0.000480898 10 1 0.000255882 -0.000205352 -0.000173476 11 6 -0.013999038 -0.008117456 0.005652803 12 1 0.000863896 0.000317557 -0.000222806 13 1 0.000810467 0.000325247 -0.000488668 14 6 -0.013993012 0.008132202 0.005649497 15 1 0.000798902 -0.000322773 -0.000485306 16 1 0.000865300 -0.000321840 -0.000224081 ------------------------------------------------------------------- Cartesian Forces: Max 0.015790991 RMS 0.005060724 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 = 0.000019235 at pt 46 Maximum DWI gradient std dev = 0.026919199 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319610 -1.401127 0.505690 2 1 0 -0.066161 -1.049032 1.502031 3 1 0 -0.233326 -2.475068 0.399705 4 6 0 -1.238183 -0.692599 -0.285768 5 1 0 -1.832653 -1.226905 -1.025616 6 6 0 -1.236973 0.694493 -0.285906 7 1 0 -1.830378 1.229671 -1.025980 8 6 0 -0.317342 1.401625 0.505593 9 1 0 -0.064798 1.049320 1.502089 10 1 0 -0.229267 2.475407 0.399416 11 6 0 1.450850 -0.707961 -0.237209 12 1 0 1.339582 -1.237956 -1.176286 13 1 0 2.031632 -1.242819 0.504909 14 6 0 1.452100 0.705723 -0.236852 15 1 0 2.033747 1.239134 0.505633 16 1 0 1.342030 1.236393 -1.175696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086694 0.000000 3 H 1.082602 1.810151 0.000000 4 C 1.404348 2.167234 2.157963 0.000000 5 H 2.159757 3.088873 2.479374 1.089152 0.000000 6 C 2.420703 2.758152 3.394626 1.387092 2.143309 7 H 3.398459 3.833508 4.278813 2.143299 2.456577 8 C 2.802753 2.657386 3.879049 2.420739 3.398521 9 H 2.657524 2.098353 3.696615 2.758178 3.833511 10 H 3.879043 3.696490 4.950477 3.394650 4.278864 11 C 2.041301 2.332940 2.522851 2.689516 3.416472 12 H 2.368245 3.030707 2.547200 2.781242 3.175830 13 H 2.356565 2.330781 2.580608 3.408754 4.156375 14 C 2.851166 2.899655 3.655585 3.032379 3.891890 15 H 3.536844 3.261614 4.352716 3.881164 4.834783 16 H 3.541838 3.791621 4.328807 3.342227 4.021066 6 7 8 9 10 6 C 0.000000 7 H 1.089153 0.000000 8 C 1.404361 2.159760 0.000000 9 H 2.167216 3.088840 1.086693 0.000000 10 H 2.157961 2.479348 1.082607 1.810155 0.000000 11 C 3.032102 3.891405 2.851072 2.900066 3.655396 12 H 3.341522 4.020002 3.541398 3.791782 4.328185 13 H 3.881024 4.834454 3.537056 3.262405 4.352930 14 C 2.689544 3.416417 2.041183 2.333015 2.522621 15 H 3.408927 4.156608 2.356698 2.330847 2.580870 16 H 2.781482 3.175946 2.368027 3.030626 2.546588 11 12 13 14 15 11 C 0.000000 12 H 1.084039 0.000000 13 H 1.083568 1.818068 0.000000 14 C 1.413685 2.161732 2.163997 0.000000 15 H 2.163969 3.073547 2.481954 1.083571 0.000000 16 H 2.161738 2.474350 3.073512 1.084044 1.818062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259978 3.9383249 2.4886726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406751263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000204 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298999990 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032896506 0.007830625 -0.007420127 2 1 -0.002360564 -0.000871040 0.001120775 3 1 0.000494098 0.000407265 -0.000363197 4 6 -0.004018307 0.010451755 -0.005166242 5 1 -0.001040528 -0.000451320 0.001252457 6 6 -0.004041247 -0.010439751 -0.005161156 7 1 -0.001043741 0.000454121 0.001255620 8 6 0.032888113 -0.007881057 -0.007421111 9 1 -0.002353035 0.000872518 0.001117974 10 1 0.000490417 -0.000407199 -0.000359777 11 6 -0.029486374 -0.016234418 0.012079700 12 1 0.001761317 0.000634156 -0.000541050 13 1 0.001764131 0.000646315 -0.000962622 14 6 -0.029470619 0.016274101 0.012071610 15 1 0.001757140 -0.000646521 -0.000960216 16 1 0.001762693 -0.000639549 -0.000542638 ------------------------------------------------------------------- Cartesian Forces: Max 0.032896506 RMS 0.010505796 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 = 0.000013461 at pt 17 Maximum DWI gradient std dev = 0.010491498 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302233 -1.397044 0.501662 2 1 0 -0.080697 -1.054350 1.509582 3 1 0 -0.230276 -2.472722 0.397456 4 6 0 -1.240277 -0.687240 -0.288495 5 1 0 -1.839581 -1.229960 -1.017595 6 6 0 -1.239079 0.689139 -0.288632 7 1 0 -1.837322 1.232744 -1.017943 8 6 0 -0.299969 1.397516 0.501566 9 1 0 -0.079298 1.054652 1.509621 10 1 0 -0.226237 2.473062 0.397184 11 6 0 1.435245 -0.716470 -0.230777 12 1 0 1.350461 -1.234122 -1.180087 13 1 0 2.043055 -1.238943 0.499245 14 6 0 1.436504 0.714254 -0.230425 15 1 0 2.045132 1.235251 0.499979 16 1 0 1.352919 1.232528 -1.179508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087392 0.000000 3 H 1.083106 1.808585 0.000000 4 C 1.417074 2.170824 2.163003 0.000000 5 H 2.167833 3.084013 2.477234 1.088714 0.000000 6 C 2.419588 2.759561 3.389066 1.376379 2.138910 7 H 3.403159 3.834699 4.279770 2.138900 2.462706 8 C 2.794562 2.660042 3.872266 2.419625 3.403218 9 H 2.660169 2.109003 3.701632 2.759580 3.834694 10 H 3.872262 3.701519 4.945786 3.389091 4.279820 11 C 2.004615 2.332616 2.500612 2.676305 3.406941 12 H 2.363519 3.052025 2.553723 2.793912 3.194181 13 H 2.350613 2.359064 2.588553 3.421284 4.168423 14 C 2.831385 2.908176 3.650919 3.022039 3.890032 15 H 3.526911 3.283400 4.351672 3.887361 4.844718 16 H 3.532777 3.810022 4.326915 3.347249 4.035111 6 7 8 9 10 6 C 0.000000 7 H 1.088714 0.000000 8 C 1.417088 2.167836 0.000000 9 H 2.170807 3.083983 1.087394 0.000000 10 H 2.163001 2.477210 1.083111 1.808588 0.000000 11 C 3.021770 3.889571 2.831295 2.908557 3.650749 12 H 3.346542 4.034065 3.532336 3.810149 4.326312 13 H 3.887242 4.844422 3.527135 3.284178 4.351905 14 C 2.676334 3.406899 2.004494 2.332657 2.500401 15 H 3.421430 4.168638 2.350708 2.359067 2.588795 16 H 2.794170 3.194330 2.363317 3.051934 2.553158 11 12 13 14 15 11 C 0.000000 12 H 1.084593 0.000000 13 H 1.084132 1.816553 0.000000 14 C 1.430724 2.169201 2.171474 0.000000 15 H 2.171446 3.066430 2.474194 1.084138 0.000000 16 H 2.169207 2.466651 3.066376 1.084598 1.816547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372436 3.9731650 2.5035660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270582488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100379942764 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046269068 0.011385436 -0.011345128 2 1 -0.003178045 -0.001234019 0.001423076 3 1 0.000735747 0.000572625 -0.000535115 4 6 -0.004961859 0.012415931 -0.006884507 5 1 -0.001584451 -0.000712791 0.001895676 6 6 -0.004987912 -0.012402716 -0.006878706 7 1 -0.001587384 0.000716741 0.001898738 8 6 0.046256541 -0.011457555 -0.011341813 9 1 -0.003171505 0.001237627 0.001419518 10 1 0.000731605 -0.000572866 -0.000531895 11 6 -0.041962218 -0.021908543 0.017448975 12 1 0.002316872 0.000960901 -0.000664826 13 1 0.002375362 0.000977273 -0.001339109 14 6 -0.041937898 0.021968182 0.017439251 15 1 0.002367639 -0.000978711 -0.001337334 16 1 0.002318436 -0.000967514 -0.000666802 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269068 RMS 0.014730053 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006504860 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 = 0.78381 # 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 -0.284761 -1.392686 0.497182 2 1 0 -0.094481 -1.059767 1.515865 3 1 0 -0.226743 -2.470159 0.394941 4 6 0 -1.242018 -0.682888 -0.291022 5 1 0 -1.846962 -1.233349 -1.008819 6 6 0 -1.240828 0.684793 -0.291156 7 1 0 -1.844714 1.236150 -1.009155 8 6 0 -0.282502 1.393130 0.497088 9 1 0 -0.093057 1.060086 1.515890 10 1 0 -0.222722 2.470497 0.394683 11 6 0 1.419287 -0.724528 -0.224095 12 1 0 1.360383 -1.229762 -1.183034 13 1 0 2.053515 -1.234531 0.493509 14 6 0 1.420555 0.722336 -0.223746 15 1 0 2.055559 1.230832 0.494251 16 1 0 1.362847 1.228140 -1.182464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088466 0.000000 3 H 1.083867 1.806424 0.000000 4 C 1.428782 2.173412 2.166948 0.000000 5 H 2.175752 3.078206 2.474944 1.088208 0.000000 6 C 2.418978 2.760965 3.384201 1.367681 2.135814 7 H 3.407827 3.835398 4.280893 2.135806 2.469500 8 C 2.785817 2.662699 3.865041 2.419016 3.407885 9 H 2.662820 2.119854 3.706350 2.760979 3.835385 10 H 3.865040 3.706246 4.940657 3.384227 4.280939 11 C 1.967347 2.330524 2.477871 2.662472 3.397509 12 H 2.357153 3.070763 2.558820 2.804861 3.212074 13 H 2.343622 2.385297 2.595394 3.432249 4.179798 14 C 2.810900 2.915043 3.645324 3.011391 3.888150 15 H 3.515672 3.303515 4.349264 3.892684 4.853975 16 H 3.522009 3.826134 4.323472 3.351420 4.048697 6 7 8 9 10 6 C 0.000000 7 H 1.088208 0.000000 8 C 1.428796 2.175756 0.000000 9 H 2.173394 3.078174 1.088470 0.000000 10 H 2.166946 2.474920 1.083872 1.806426 0.000000 11 C 3.011128 3.887709 2.810813 2.915404 3.645170 12 H 3.350711 4.047666 3.521568 3.826236 4.322883 13 H 3.892583 4.853705 3.515906 3.304285 4.349511 14 C 2.662502 3.397477 1.967224 2.330543 2.477676 15 H 3.432374 4.179998 2.343689 2.385256 2.595620 16 H 2.805135 3.212250 2.356966 3.070669 2.558294 11 12 13 14 15 11 C 0.000000 12 H 1.085493 0.000000 13 H 1.085037 1.814181 0.000000 14 C 1.446865 2.175900 2.178170 0.000000 15 H 2.178141 3.057953 2.465364 1.085043 0.000000 16 H 2.175906 2.457902 3.057884 1.085498 1.814174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499108 4.0104278 2.5189235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346590449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916062733345E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054812163 0.014198408 -0.014765074 2 1 -0.003509170 -0.001456155 0.001371924 3 1 0.001006887 0.000720624 -0.000703863 4 6 -0.004789372 0.011852191 -0.007530350 5 1 -0.001974795 -0.000924644 0.002426307 6 6 -0.004814054 -0.011839277 -0.007524319 7 1 -0.001977252 0.000929367 0.002429241 8 6 0.054794798 -0.014283989 -0.014759229 9 1 -0.003502958 0.001460542 0.001368542 10 1 0.001002489 -0.000721322 -0.000700787 11 6 -0.050519406 -0.024434375 0.021338644 12 1 0.002451043 0.001248979 -0.000576680 13 1 0.002533051 0.001270002 -0.001561810 14 6 -0.050490891 0.024507291 0.021326405 15 1 0.002524943 -0.001271439 -0.001560133 16 1 0.002452524 -0.001256203 -0.000578819 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812163 RMS 0.017435839 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 = 0.000018828 at pt 45 Maximum DWI gradient std dev = 0.004531714 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 = 1.04507 # 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 -0.267247 -1.388043 0.492227 2 1 0 -0.107217 -1.065171 1.520764 3 1 0 -0.222579 -2.467357 0.392091 4 6 0 -1.243372 -0.679466 -0.293326 5 1 0 -1.854663 -1.237036 -0.999297 6 6 0 -1.242190 0.681374 -0.293458 7 1 0 -1.852423 1.239856 -0.999623 8 6 0 -0.264994 1.388460 0.492135 9 1 0 -0.105771 1.065507 1.520777 10 1 0 -0.218574 2.467691 0.391844 11 6 0 1.402996 -0.732060 -0.217165 12 1 0 1.369071 -1.224924 -1.185031 13 1 0 2.062700 -1.229634 0.487848 14 6 0 1.404273 0.729891 -0.216820 15 1 0 2.064714 1.225930 0.488596 16 1 0 1.371541 1.223276 -1.184469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 H 1.084869 1.803701 0.000000 4 C 1.439442 2.174980 2.169878 0.000000 5 H 2.183422 3.071451 2.472518 1.087638 0.000000 6 C 2.418739 2.762243 3.379953 1.360840 2.133923 7 H 3.412367 3.835524 4.282136 2.133915 2.476894 8 C 2.776503 2.665197 3.857347 2.418778 3.412425 9 H 2.665313 2.130678 3.710620 2.762251 3.835505 10 H 3.857347 3.710523 4.935050 3.379980 4.282180 11 C 1.929576 2.326393 2.454575 2.647986 3.388078 12 H 2.348902 3.086467 2.562090 2.813810 3.229103 13 H 2.335330 2.408839 2.600698 3.441370 4.190154 14 C 2.789690 2.919940 3.638656 3.000360 3.886095 15 H 3.502986 3.321415 4.345272 3.896840 4.862257 16 H 3.509405 3.839531 4.318279 3.354450 4.061504 6 7 8 9 10 6 C 0.000000 7 H 1.087638 0.000000 8 C 1.439457 2.183427 0.000000 9 H 2.174961 3.071418 1.089842 0.000000 10 H 2.169875 2.472493 1.084875 1.803701 0.000000 11 C 3.000103 3.885672 2.789606 2.920285 3.638514 12 H 3.353738 4.060486 3.508964 3.839613 4.317703 13 H 3.896753 4.862010 3.503226 3.322179 4.345531 14 C 2.648016 3.388054 1.929451 2.326395 2.454394 15 H 3.441476 4.190340 2.335373 2.408762 2.600910 16 H 2.814098 3.229301 2.348730 3.086372 2.561600 11 12 13 14 15 11 C 0.000000 12 H 1.086660 0.000000 13 H 1.086202 1.810986 0.000000 14 C 1.461952 2.181737 2.183992 0.000000 15 H 2.183963 3.048218 2.455565 1.086208 0.000000 16 H 2.181744 2.448202 3.048133 1.086666 1.810977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643668 4.0504235 2.5349037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672234341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817292440641E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059528220 0.016288523 -0.017608792 2 1 -0.003469683 -0.001555139 0.001107885 3 1 0.001287122 0.000844672 -0.000865818 4 6 -0.003904904 0.010035728 -0.007435093 5 1 -0.002219103 -0.001082373 0.002843375 6 6 -0.003926209 -0.010024173 -0.007429054 7 1 -0.002221059 0.001087567 0.002846133 8 6 0.059506133 -0.016381242 -0.017601023 9 1 -0.003463736 0.001559556 0.001104811 10 1 0.001282627 -0.000845879 -0.000862889 11 6 -0.055850851 -0.024681294 0.023963801 12 1 0.002277229 0.001474168 -0.000365045 13 1 0.002362531 0.001497969 -0.001640765 14 6 -0.055821076 0.024762232 0.023948937 15 1 0.002354341 -0.001498885 -0.001639209 16 1 0.002278416 -0.001481430 -0.000367255 ------------------------------------------------------------------- Cartesian Forces: Max 0.059528220 RMS 0.018977988 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305089 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 = 1.30633 # 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 -0.249745 -1.383143 0.486806 2 1 0 -0.118691 -1.070473 1.524256 3 1 0 -0.217700 -2.464323 0.388858 4 6 0 -1.244336 -0.676834 -0.295407 5 1 0 -1.862578 -1.240981 -0.989032 6 6 0 -1.243160 0.678745 -0.295537 7 1 0 -1.860344 1.243820 -0.989348 8 6 0 -0.247499 1.383533 0.486716 9 1 0 -0.117225 1.070824 1.524259 10 1 0 -0.213710 2.464653 0.388620 11 6 0 1.386421 -0.739034 -0.210003 12 1 0 1.376341 -1.219674 -1.186063 13 1 0 2.070415 -1.224323 0.482407 14 6 0 1.387707 0.736889 -0.209663 15 1 0 2.072401 1.220617 0.483159 16 1 0 1.378814 1.218002 -1.185508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091440 0.000000 3 H 1.086081 1.800486 0.000000 4 C 1.449117 2.175593 2.171939 0.000000 5 H 2.190785 3.063794 2.469973 1.087015 0.000000 6 C 2.418743 2.763303 3.376217 1.355580 2.133064 7 H 3.416723 3.835038 4.283463 2.133057 2.484803 8 C 2.766676 2.667438 3.849215 2.418783 3.416780 9 H 2.667550 2.141297 3.714363 2.763308 3.835014 10 H 3.849217 3.714272 4.928978 3.376244 4.283505 11 C 1.891417 2.320102 2.430733 2.632878 3.378584 12 H 2.338668 3.098905 2.563298 2.820619 3.244977 13 H 2.325594 2.429260 2.604194 3.448524 4.199267 14 C 2.767824 2.922716 3.630884 2.988915 3.883779 15 H 3.488830 3.336744 4.339613 3.899645 4.869381 16 H 3.494967 3.849996 4.311265 3.356129 4.073307 6 7 8 9 10 6 C 0.000000 7 H 1.087014 0.000000 8 C 1.449133 2.190789 0.000000 9 H 2.175572 3.063758 1.091445 0.000000 10 H 2.171935 2.469946 1.086087 1.800484 0.000000 11 C 2.988663 3.883371 2.767743 2.923046 3.630754 12 H 3.355416 4.072301 3.494529 3.850060 4.310703 13 H 3.899570 4.869154 3.489077 3.337503 4.339881 14 C 2.632910 3.378568 1.891293 2.320090 2.430566 15 H 3.448613 4.199440 2.325616 2.429154 2.604394 16 H 2.820921 3.245196 2.338510 3.098811 2.562841 11 12 13 14 15 11 C 0.000000 12 H 1.088030 0.000000 13 H 1.087559 1.807084 0.000000 14 C 1.475923 2.186693 2.188927 0.000000 15 H 2.188897 3.037403 2.444941 1.087566 0.000000 16 H 2.186700 2.437677 3.037302 1.088036 1.807075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807922 4.0932498 2.5515727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264776890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712851498958E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.061485265 0.017668679 -0.019823248 2 1 -0.003193968 -0.001565594 0.000749848 3 1 0.001550767 0.000936255 -0.001014603 4 6 -0.002702467 0.007933979 -0.006940026 5 1 -0.002347478 -0.001189579 0.003163928 6 6 -0.002720090 -0.007924263 -0.006934055 7 1 -0.002348973 0.001195010 0.003166485 8 6 0.061458851 -0.017763954 -0.019813927 9 1 -0.003188327 0.001569596 0.000747147 10 1 0.001546305 -0.000937956 -0.001011831 11 6 -0.058702022 -0.023572991 0.025578253 12 1 0.001920594 0.001633062 -0.000107727 13 1 0.002000349 0.001655500 -0.001606303 14 6 -0.058672538 0.023657891 0.025560945 15 1 0.001992354 -0.001655671 -0.001604928 16 1 0.001921377 -0.001639966 -0.000109958 ------------------------------------------------------------------- Cartesian Forces: Max 0.061485265 RMS 0.019695220 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476583 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 = 1.56759 # 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 -0.232302 -1.378033 0.480945 2 1 0 -0.128787 -1.075623 1.526397 3 1 0 -0.212079 -2.461089 0.385209 4 6 0 -1.244925 -0.674837 -0.297278 5 1 0 -1.870633 -1.245144 -0.978011 6 6 0 -1.243753 0.676751 -0.297407 7 1 0 -1.868403 1.248002 -0.978319 8 6 0 -0.230064 1.378396 0.480858 9 1 0 -0.127303 1.075985 1.526391 10 1 0 -0.208103 2.461412 0.384980 11 6 0 1.369621 -0.745451 -0.202633 12 1 0 1.382106 -1.214073 -1.186180 13 1 0 2.076578 -1.218676 0.477308 14 6 0 1.370915 0.743330 -0.202297 15 1 0 2.078537 1.214970 0.478064 16 1 0 1.384581 1.212379 -1.185633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093223 0.000000 3 H 1.087467 1.796877 0.000000 4 C 1.457916 2.175358 2.173305 0.000000 5 H 2.197803 3.055294 2.467325 1.086351 0.000000 6 C 2.418884 2.764095 3.372885 1.351589 2.133045 7 H 3.420868 3.833940 4.284854 2.133038 2.493147 8 C 2.756430 2.669385 3.840718 2.418926 3.420925 9 H 2.669492 2.151608 3.717577 2.764096 3.833910 10 H 3.840721 3.717491 4.922503 3.372912 4.284894 11 C 1.852997 2.311662 2.406397 2.617211 3.368998 12 H 2.326478 3.108060 2.562369 2.825281 3.259542 13 H 2.314376 2.446362 2.605767 3.453712 4.207033 14 C 2.745415 2.923368 3.622062 2.977052 3.881159 15 H 3.473277 3.349343 4.332315 3.901016 4.875271 16 H 3.478797 3.857504 4.302468 3.356347 4.083987 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 C 1.457932 2.197807 0.000000 9 H 2.175335 3.055256 1.093229 0.000000 10 H 2.173301 2.467295 1.087474 1.796874 0.000000 11 C 2.976804 3.880766 2.745337 2.923684 3.621943 12 H 3.355632 4.082993 3.478362 3.857554 4.301919 13 H 3.900952 4.875062 3.473528 3.350095 4.332591 14 C 2.617244 3.368989 1.852874 2.311640 2.406242 15 H 3.453787 4.207194 2.314380 2.446229 2.605957 16 H 2.825594 3.259779 2.326335 3.107968 2.561943 11 12 13 14 15 11 C 0.000000 12 H 1.089554 0.000000 13 H 1.089059 1.802638 0.000000 14 C 1.488781 2.190794 2.193010 0.000000 15 H 2.192980 3.025719 2.433647 1.089067 0.000000 16 H 2.190801 2.426454 3.025601 1.089560 1.802628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992247 4.1388629 2.5689306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125925123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606536939995E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061374814 0.018355046 -0.021376133 2 1 -0.002785016 -0.001518452 0.000374412 3 1 0.001776836 0.000990242 -0.001145640 4 6 -0.001427651 0.006018530 -0.006258230 5 1 -0.002387175 -0.001251523 0.003402912 6 6 -0.001442072 -0.006010762 -0.006252341 7 1 -0.002388277 0.001257014 0.003405259 8 6 0.061344634 -0.018449423 -0.021365524 9 1 -0.002779745 0.001521804 0.000372117 10 1 0.001772510 -0.000992374 -0.001143033 11 6 -0.059564825 -0.021703147 0.026347309 12 1 0.001476838 0.001730741 0.000144610 13 1 0.001547919 0.001745829 -0.001488569 14 6 -0.059536316 0.021788734 0.026327899 15 1 0.001540343 -0.001745211 -0.001487426 16 1 0.001477180 -0.001737048 0.000142379 ------------------------------------------------------------------- Cartesian Forces: Max 0.061374814 RMS 0.019788374 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= -0.0038916116 Current lowest Hessian eigenvalue = 0.0003090609 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967777 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 -0.214961 -1.372769 0.474678 2 1 0 -0.137475 -1.080609 1.527289 3 1 0 -0.205717 -2.457700 0.381111 4 6 0 -1.245159 -0.673329 -0.298958 5 1 0 -1.878788 -1.249495 -0.966194 6 6 0 -1.243990 0.675244 -0.299086 7 1 0 -1.876561 1.252371 -0.966495 8 6 0 -0.212732 1.373106 0.474594 9 1 0 -0.135973 1.080982 1.527275 10 1 0 -0.201756 2.458016 0.380891 11 6 0 1.352652 -0.751330 -0.195076 12 1 0 1.386365 -1.208167 -1.185468 13 1 0 2.081194 -1.212759 0.472649 14 6 0 1.353954 0.749234 -0.194746 15 1 0 2.083128 1.209056 0.473408 16 1 0 1.388841 1.206453 -1.184929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095149 0.000000 3 H 1.088997 1.792976 0.000000 4 C 1.465960 2.174401 2.174147 0.000000 5 H 2.204456 3.046005 2.464580 1.085659 0.000000 6 C 2.419085 2.764605 3.369869 1.348574 2.133687 7 H 3.424800 3.832254 4.286302 2.133680 2.501866 8 C 2.745876 2.671057 3.831953 2.419129 3.424857 9 H 2.671160 2.161591 3.720326 2.764602 3.832220 10 H 3.831956 3.720245 4.915717 3.369896 4.286339 11 C 1.814433 2.301182 2.381639 2.601057 3.359314 12 H 2.312450 3.114066 2.559341 2.827873 3.272768 13 H 2.301724 2.460126 2.605421 3.457020 4.213439 14 C 2.722594 2.922001 3.612286 2.964782 3.878230 15 H 3.456449 3.359212 4.323475 3.900951 4.879929 16 H 3.461049 3.862177 4.291982 3.355067 4.093522 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 C 1.465976 2.204460 0.000000 9 H 2.174377 3.045966 1.095155 0.000000 10 H 2.174142 2.464548 1.089004 1.792971 0.000000 11 C 2.964538 3.877850 2.722519 2.922305 3.612177 12 H 3.354353 4.092540 3.460620 3.862213 4.291446 13 H 3.900895 4.879736 3.456703 3.359958 4.323756 14 C 2.601091 3.359311 1.814314 2.301151 2.381497 15 H 3.457083 4.213590 2.301714 2.459969 2.605601 16 H 2.828198 3.273022 2.312320 3.113977 2.558945 11 12 13 14 15 11 C 0.000000 12 H 1.091198 0.000000 13 H 1.090663 1.797821 0.000000 14 C 1.500565 2.194083 2.196295 0.000000 15 H 2.196265 3.013357 2.421816 1.090671 0.000000 16 H 2.194091 2.414622 3.013221 1.091204 1.797811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196012 4.1871403 2.5869314 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247484480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501300051488E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059570587 0.018359453 -0.022240981 2 1 -0.002315267 -0.001437885 0.000027307 3 1 0.001949797 0.001003521 -0.001255932 4 6 -0.000215368 0.004445823 -0.005502192 5 1 -0.002358734 -0.001273182 0.003569056 6 6 -0.000227326 -0.004439907 -0.005496382 7 1 -0.002359523 0.001278590 0.003571194 8 6 0.059537328 -0.018450109 -0.022229315 9 1 -0.002310426 0.001440491 0.000025431 10 1 0.001945696 -0.001005985 -0.001253497 11 6 -0.058706743 -0.019394722 0.026354968 12 1 0.001013707 0.001774624 0.000361947 13 1 0.001074560 0.001775137 -0.001313054 14 6 -0.058679479 0.019478174 0.026333899 15 1 0.001067572 -0.001773806 -0.001312184 16 1 0.001013620 -0.001780218 0.000359735 ------------------------------------------------------------------- Cartesian Forces: Max 0.059570587 RMS 0.019354808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661008 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 = 2.09013 # 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 -0.197757 -1.367414 0.468034 2 1 0 -0.144787 -1.085465 1.527052 3 1 0 -0.198629 -2.454211 0.376517 4 6 0 -1.245059 -0.672184 -0.300470 5 1 0 -1.887043 -1.254017 -0.953495 6 6 0 -1.243894 0.674101 -0.300595 7 1 0 -1.884819 1.256912 -0.953789 8 6 0 -0.195538 1.367724 0.467954 9 1 0 -0.143269 1.085846 1.527033 10 1 0 -0.194682 2.454518 0.376305 11 6 0 1.335565 -0.756695 -0.187353 12 1 0 1.389176 -1.201972 -1.184032 13 1 0 2.084324 -1.206616 0.468500 14 6 0 1.336875 0.754623 -0.187030 15 1 0 2.086235 1.202918 0.469262 16 1 0 1.391652 1.200239 -1.183501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097188 0.000000 3 H 1.090645 1.788882 0.000000 4 C 1.473357 2.172841 2.174614 0.000000 5 H 2.210722 3.035949 2.461735 1.084949 0.000000 6 C 2.419292 2.764852 3.367106 1.346286 2.134844 7 H 3.428534 3.830015 4.287818 2.134838 2.510930 8 C 2.735138 2.672527 3.823030 2.419338 3.428591 9 H 2.672626 2.171311 3.722735 2.764847 3.829977 10 H 3.823033 3.722658 4.908731 3.367133 4.287853 11 C 1.775834 2.288824 2.356536 2.584484 3.349553 12 H 2.296748 3.117145 2.554318 2.828525 3.284733 13 H 2.287739 2.470657 2.603234 3.458572 4.218539 14 C 2.699490 2.918788 3.601663 2.952123 3.875016 15 H 3.438492 3.366463 4.313212 3.899489 4.883411 16 H 3.441893 3.864218 4.279913 3.352306 4.101965 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473373 2.210724 0.000000 9 H 2.172817 3.035908 1.097194 0.000000 10 H 2.174608 2.461701 1.090652 1.788877 0.000000 11 C 2.951882 3.874650 2.699419 2.919079 3.601563 12 H 3.351592 4.100996 3.441470 3.864243 4.279390 13 H 3.899441 4.883234 3.438750 3.367201 4.313498 14 C 2.584521 3.349556 1.775722 2.288787 2.356407 15 H 3.458625 4.218680 2.287718 2.470480 2.603406 16 H 2.828859 3.285002 2.296634 3.117059 2.553951 11 12 13 14 15 11 C 0.000000 12 H 1.092939 0.000000 13 H 1.092342 1.792795 0.000000 14 C 1.511318 2.196591 2.198831 0.000000 15 H 2.198802 3.000461 2.409535 1.092350 0.000000 16 H 2.196599 2.402212 3.000309 1.092945 1.792785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418042 4.2379350 2.6055036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616487564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399727993131E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.056235010 0.017678797 -0.022383670 2 1 -0.001834934 -0.001342138 -0.000264881 3 1 0.002058071 0.000973836 -0.001343379 4 6 0.000859938 0.003221126 -0.004725163 5 1 -0.002276612 -0.001257921 0.003665118 6 6 0.000849703 -0.003216848 -0.004719427 7 1 -0.002277173 0.001263131 0.003667051 8 6 0.056199553 -0.017763219 -0.022371209 9 1 -0.001830576 0.001343997 -0.000266340 10 1 0.002054277 -0.000976516 -0.001341127 11 6 -0.056233433 -0.016803005 0.025626170 12 1 0.000578403 0.001771362 0.000527432 13 1 0.000626855 0.001749663 -0.001100191 14 6 -0.056207591 0.016881712 0.025603984 15 1 0.000620581 -0.001747764 -0.001099617 16 1 0.000577927 -0.001776212 0.000525250 ------------------------------------------------------------------- Cartesian Forces: Max 0.056235010 RMS 0.018427728 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 = 0.001489186 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 = 2.35141 # 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 -0.180728 -1.362035 0.461035 2 1 0 -0.150803 -1.090273 1.525810 3 1 0 -0.190814 -2.450686 0.371343 4 6 0 -1.244640 -0.671307 -0.301832 5 1 0 -1.895448 -1.258715 -0.939761 6 6 0 -1.243477 0.673226 -0.301956 7 1 0 -1.893226 1.261629 -0.940048 8 6 0 -0.178520 1.362320 0.460959 9 1 0 -0.149270 1.090660 1.525785 10 1 0 -0.186880 2.450983 0.371140 11 6 0 1.318406 -0.761555 -0.179477 12 1 0 1.390636 -1.195465 -1.181978 13 1 0 2.086061 -1.200261 0.464918 14 6 0 1.319724 0.759507 -0.179162 15 1 0 2.087949 1.196570 0.465681 16 1 0 1.393109 1.193715 -1.181455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099316 0.000000 3 H 1.092387 1.784690 0.000000 4 C 1.480196 2.170780 2.174834 0.000000 5 H 2.216567 3.025094 2.458774 1.084229 0.000000 6 C 2.419479 2.764886 3.364559 1.344533 2.136411 7 H 3.432097 3.827262 4.289433 2.136405 2.520345 8 C 2.724356 2.673928 3.814079 2.419525 3.432154 9 H 2.674023 2.180934 3.724996 2.764878 3.827220 10 H 3.814082 3.724924 4.901671 3.364586 4.289466 11 C 1.737306 2.274783 2.331161 2.567551 3.339769 12 H 2.279566 3.117566 2.547424 2.827380 3.295606 13 H 2.272557 2.478134 2.599322 3.458505 4.222434 14 C 2.676218 2.913943 3.590281 2.939088 3.871571 15 H 3.419558 3.371282 4.301644 3.896690 4.885810 16 H 3.421490 3.863878 4.266340 3.348099 4.109433 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480211 2.216568 0.000000 9 H 2.170755 3.025052 1.099323 0.000000 10 H 2.174828 2.458737 1.092394 1.784684 0.000000 11 C 2.938851 3.871217 2.676152 2.914223 3.590190 12 H 3.347387 4.108477 3.421075 3.863892 4.265831 13 H 3.896648 4.885647 3.419819 3.372012 4.301933 14 C 2.567591 3.339778 1.737202 2.274742 2.331047 15 H 3.458549 4.222566 2.272527 2.477941 2.599488 16 H 2.827723 3.295889 2.279467 3.117484 2.547084 11 12 13 14 15 11 C 0.000000 12 H 1.094762 0.000000 13 H 1.094075 1.787709 0.000000 14 C 1.521062 2.198314 2.200636 0.000000 15 H 2.200609 2.987115 2.396832 1.094082 0.000000 16 H 2.198323 2.389182 2.986946 1.094767 1.787699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656910 4.2911068 2.6245591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218418821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304339542688E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.051395044 0.016290064 -0.021756161 2 1 -0.001379192 -0.001244945 -0.000486916 3 1 0.002092132 0.000898972 -0.001406216 4 6 0.001751173 0.002291848 -0.003947262 5 1 -0.002150428 -0.001206747 0.003688092 6 6 0.001742021 -0.002288924 -0.003941606 7 1 -0.002150850 0.001211656 0.003689829 8 6 0.051358569 -0.016365870 -0.021743265 9 1 -0.001375350 0.001246119 -0.000487976 10 1 0.002088723 -0.000901740 -0.001404159 11 6 -0.052135545 -0.013987994 0.024143935 12 1 0.000204064 0.001725056 0.000631910 13 1 0.000236652 0.001673823 -0.000865776 14 6 -0.052111450 0.014059423 0.024121299 15 1 0.000231182 -0.001671548 -0.000865507 16 1 0.000203255 -0.001729195 0.000629779 ------------------------------------------------------------------- Cartesian Forces: Max 0.052135545 RMS 0.017000680 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 = 0.001431301 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 = 2.61269 # 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 -0.163915 -1.356719 0.453684 2 1 0 -0.155639 -1.095188 1.523668 3 1 0 -0.182235 -2.447205 0.365439 4 6 0 -1.243904 -0.670624 -0.303060 5 1 0 -1.904119 -1.263612 -0.924719 6 6 0 -1.242745 0.672543 -0.303182 7 1 0 -1.901898 1.266546 -0.924999 8 6 0 -0.161720 1.356979 0.453612 9 1 0 -0.154092 1.095579 1.523639 10 1 0 -0.178315 2.447490 0.365244 11 6 0 1.301220 -0.765897 -0.171453 12 1 0 1.390861 -1.188575 -1.179405 13 1 0 2.086507 -1.193672 0.461957 14 6 0 1.302546 0.763872 -0.171145 15 1 0 2.088375 1.189991 0.462721 16 1 0 1.393330 1.186810 -1.178891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101514 0.000000 3 H 1.094204 1.780491 0.000000 4 C 1.486527 2.168297 2.174918 0.000000 5 H 2.221930 3.013328 2.455663 1.083503 0.000000 6 C 2.419633 2.764788 3.362226 1.343168 2.138322 7 H 3.435531 3.824027 4.291202 2.138316 2.530159 8 C 2.713699 2.675478 3.805261 2.419680 3.435586 9 H 2.675568 2.190767 3.727403 2.764777 3.823981 10 H 3.805264 3.727335 4.894696 3.362253 4.291233 11 C 1.698967 2.259271 2.305578 2.550305 3.330065 12 H 2.261102 3.115604 2.538765 2.824577 3.305660 13 H 2.256336 2.482770 2.593810 3.456944 4.225264 14 C 2.652890 2.907714 3.578200 2.925678 3.867980 15 H 3.399797 3.373907 4.288860 3.892607 4.887244 16 H 3.399978 3.861431 4.251285 3.342476 4.116107 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486541 2.221929 0.000000 9 H 2.168271 3.013285 1.101520 0.000000 10 H 2.174911 2.455625 1.094211 1.780486 0.000000 11 C 2.925444 3.867638 2.652830 2.907983 3.578117 12 H 3.341767 4.115167 3.399574 3.861436 4.250791 13 H 3.892572 4.887094 3.400061 3.374629 4.289152 14 C 2.550349 3.330081 1.698874 2.259229 2.305479 15 H 3.456981 4.225388 2.256301 2.482563 2.593972 16 H 2.824930 3.305956 2.261019 3.115527 2.538451 11 12 13 14 15 11 C 0.000000 12 H 1.096659 0.000000 13 H 1.095844 1.782700 0.000000 14 C 1.529770 2.199190 2.201679 0.000000 15 H 2.201655 2.973328 2.383663 1.095851 0.000000 16 H 2.199200 2.375386 2.973141 1.096664 1.782691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911073 4.3465425 2.6439912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038798504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217763275672E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.044993290 0.014150582 -0.020296042 2 1 -0.000973340 -0.001156898 -0.000629631 3 1 0.002042321 0.000776390 -0.001442443 4 6 0.002417267 0.001591548 -0.003168917 5 1 -0.001985529 -0.001117229 0.003628312 6 6 0.002408698 -0.001589637 -0.003163357 7 1 -0.001985907 0.001121744 0.003629859 8 6 0.044957450 -0.014215444 -0.020283257 9 1 -0.000970028 0.001157501 -0.000630325 10 1 0.002039384 -0.000779111 -0.001440601 11 6 -0.046321532 -0.010962207 0.021861620 12 1 -0.000085001 0.001635724 0.000670612 13 1 -0.000073259 0.001548847 -0.000621883 14 6 -0.046299866 0.011023829 0.021839397 15 1 -0.000077865 -0.001546417 -0.000621909 16 1 -0.000086083 -0.001639222 0.000668564 ------------------------------------------------------------------- Cartesian Forces: Max 0.046321532 RMS 0.015042693 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 = 0.000007282 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 = 2.87397 # 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 -0.147388 -1.351595 0.445956 2 1 0 -0.159443 -1.100488 1.520703 3 1 0 -0.172792 -2.443882 0.358515 4 6 0 -1.242837 -0.670081 -0.304161 5 1 0 -1.913288 -1.268759 -0.907893 6 6 0 -1.241682 0.672001 -0.304281 7 1 0 -1.911069 1.271714 -0.908166 8 6 0 -0.145207 1.351832 0.445890 9 1 0 -0.157881 1.100880 1.520672 10 1 0 -0.168885 2.444154 0.358328 11 6 0 1.284066 -0.769661 -0.163269 12 1 0 1.389981 -1.181158 -1.176401 13 1 0 2.085760 -1.186782 0.459701 14 6 0 1.285400 0.767659 -0.162969 15 1 0 2.087608 1.183112 0.460464 16 1 0 1.392445 1.179378 -1.175896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103758 0.000000 3 H 1.096076 1.776392 0.000000 4 C 1.492362 2.165439 2.174973 0.000000 5 H 2.226695 3.000394 2.452351 1.082779 0.000000 6 C 2.419767 2.764692 3.360141 1.342083 2.140549 7 H 3.438890 3.820333 4.293220 2.140543 2.540474 8 C 2.703428 2.677555 3.796820 2.419814 3.438944 9 H 2.677641 2.201369 3.730438 2.764679 3.820284 10 H 3.796822 3.730375 4.888038 3.360168 4.293249 11 C 1.660983 2.242527 2.279849 2.532787 3.320638 12 H 2.241561 3.111526 2.528378 2.820236 3.315321 13 H 2.239264 2.484775 2.586812 3.453987 4.227224 14 C 2.629621 2.900396 3.565426 2.911875 3.864390 15 H 3.379372 3.374637 4.274913 3.887267 4.887867 16 H 3.377472 3.857174 4.234666 3.335436 4.122265 6 7 8 9 10 6 C 0.000000 7 H 1.082780 0.000000 8 C 1.492375 2.226691 0.000000 9 H 2.165413 3.000351 1.103764 0.000000 10 H 2.174965 2.452311 1.096082 1.776387 0.000000 11 C 2.911645 3.864062 2.629568 2.900654 3.565353 12 H 3.334732 4.121342 3.377080 3.857172 4.234187 13 H 3.887237 4.887730 3.379640 3.375349 4.275207 14 C 2.532837 3.320663 1.660905 2.242486 2.279766 15 H 3.454018 4.227342 2.239228 2.484557 2.586971 16 H 2.820597 3.315631 2.241496 3.111455 2.528093 11 12 13 14 15 11 C 0.000000 12 H 1.098628 0.000000 13 H 1.097631 1.777912 0.000000 14 C 1.537320 2.199061 2.201847 0.000000 15 H 2.201827 2.959017 2.369894 1.097637 0.000000 16 H 2.199071 2.360537 2.958814 1.098632 1.777904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178735 4.4041599 2.6636499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062344092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142836413473E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036933930 0.011204989 -0.017931787 2 1 -0.000636563 -0.001086685 -0.000687079 3 1 0.001896128 0.000603400 -0.001449062 4 6 0.002805804 0.001057377 -0.002375589 5 1 -0.001782564 -0.000981729 0.003466307 6 6 0.002797454 -0.001056063 -0.002370152 7 1 -0.001782998 0.000985750 0.003467680 8 6 0.036901073 -0.011256667 -0.017919933 9 1 -0.000633772 0.001086865 -0.000687460 10 1 0.001893764 -0.000605934 -0.001447465 11 6 -0.038648837 -0.007731612 0.018715251 12 1 -0.000268787 0.001497320 0.000641537 13 1 -0.000285004 0.001371139 -0.000378087 14 6 -0.038630842 0.007780916 0.018694593 15 1 -0.000288712 -0.001368797 -0.000378383 16 1 -0.000270072 -0.001500268 0.000639628 ------------------------------------------------------------------- Cartesian Forces: Max 0.038648837 RMS 0.012511906 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813524 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 = 3.13525 # 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 -0.131283 -1.346905 0.437762 2 1 0 -0.162416 -1.106742 1.516941 3 1 0 -0.162257 -2.440927 0.349959 4 6 0 -1.241399 -0.669641 -0.305118 5 1 0 -1.923430 -1.274230 -0.888381 6 6 0 -1.240248 0.671561 -0.305235 7 1 0 -1.921213 1.277208 -0.888647 8 6 0 -0.129117 1.347120 0.437701 9 1 0 -0.160839 1.107134 1.516908 10 1 0 -0.158362 2.441185 0.349781 11 6 0 1.267056 -0.772696 -0.154889 12 1 0 1.388159 -1.172949 -1.173033 13 1 0 2.083900 -1.179460 0.458323 14 6 0 1.268398 0.770714 -0.154599 15 1 0 2.085728 1.175802 0.459083 16 1 0 1.390615 1.171152 -1.172540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106017 0.000000 3 H 1.097977 1.772540 0.000000 4 C 1.497637 2.162213 2.175116 0.000000 5 H 2.230633 2.985765 2.448754 1.082076 0.000000 6 C 2.419928 2.764852 3.358411 1.341202 2.143105 7 H 3.442263 3.816207 4.295649 2.143099 2.551439 8 C 2.694025 2.680914 3.789208 2.419974 3.442314 9 H 2.680995 2.213877 3.735038 2.764836 3.816155 10 H 3.789208 3.734979 4.882114 3.358437 4.295675 11 C 1.623670 2.224858 2.254064 2.515062 3.311910 12 H 2.221177 3.105580 2.516161 2.814458 3.325342 13 H 2.221598 2.484330 2.578423 3.449691 4.228626 14 C 2.606589 2.892423 3.551899 2.897647 3.861087 15 H 3.358518 3.373903 4.259821 3.880649 4.887910 16 H 3.354081 3.851495 4.216223 3.326926 4.128382 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497647 2.230627 0.000000 9 H 2.162187 2.985722 1.106022 0.000000 10 H 2.175108 2.448712 1.097982 1.772536 0.000000 11 C 2.897422 3.860773 2.606545 2.892671 3.551836 12 H 3.326231 4.127479 3.353705 3.851487 4.215762 13 H 3.880626 4.887788 3.358790 3.374606 4.260116 14 C 2.515120 3.311945 1.623610 2.224821 2.254000 15 H 3.449718 4.228740 2.221564 2.484104 2.578581 16 H 2.814827 3.325665 2.221132 3.105517 2.515904 11 12 13 14 15 11 C 0.000000 12 H 1.100676 0.000000 13 H 1.099417 1.773533 0.000000 14 C 1.543410 2.197584 2.200884 0.000000 15 H 2.200869 2.943983 2.355262 1.099423 0.000000 16 H 2.197595 2.344102 2.943761 1.100678 1.773527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456984 4.4638680 2.6832463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265482511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825999162208E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027159037 0.007409597 -0.014602250 2 1 -0.000384530 -0.001042117 -0.000655667 3 1 0.001633968 0.000378769 -0.001420514 4 6 0.002828973 0.000634540 -0.001534891 5 1 -0.001534294 -0.000783432 0.003164980 6 6 0.002820658 -0.000633307 -0.001529635 7 1 -0.001534896 0.000786843 0.003166201 8 6 0.027132463 -0.007446121 -0.014592521 9 1 -0.000382217 0.001042054 -0.000655810 10 1 0.001632306 -0.000380963 -0.001419216 11 6 -0.028980307 -0.004357371 0.014647078 12 1 -0.000326770 0.001294002 0.000545905 13 1 -0.000382745 0.001129724 -0.000143448 14 6 -0.028967925 0.004392002 0.014629525 15 1 -0.000385538 -0.001127729 -0.000143966 16 1 -0.000328183 -0.001296490 0.000544230 ------------------------------------------------------------------- Cartesian Forces: Max 0.028980307 RMS 0.009380394 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 = 0.002625473 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 = 3.39647 # 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 -0.115957 -1.343251 0.428849 2 1 0 -0.164915 -1.115390 1.512292 3 1 0 -0.150171 -2.438842 0.338238 4 6 0 -1.239514 -0.669280 -0.305825 5 1 0 -1.935650 -1.280073 -0.864281 6 6 0 -1.238369 0.671201 -0.305938 7 1 0 -1.933440 1.283077 -0.864538 8 6 0 -0.113806 1.343446 0.428794 9 1 0 -0.163321 1.115782 1.512257 10 1 0 -0.146286 2.439084 0.338069 11 6 0 1.250524 -0.774637 -0.146224 12 1 0 1.385735 -1.163449 -1.169328 13 1 0 2.080977 -1.171493 0.458277 14 6 0 1.251872 0.772674 -0.145945 15 1 0 2.082785 1.167849 0.459032 16 1 0 1.388180 1.161634 -1.168847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108226 0.000000 3 H 1.099864 1.769222 0.000000 4 C 1.502120 2.158547 2.175509 0.000000 5 H 2.233262 2.968286 2.444736 1.081455 0.000000 6 C 2.420276 2.765894 3.357307 1.340481 2.146024 7 H 3.445822 3.811777 4.298768 2.146017 2.563151 8 C 2.686697 2.687462 3.783547 2.420320 3.445868 9 H 2.687538 2.231172 3.743507 2.765874 3.811719 10 H 3.783546 3.743452 4.877928 3.357332 4.298791 11 C 1.587860 2.206865 2.228504 2.497371 3.304962 12 H 2.200358 3.098049 2.501678 2.807450 3.337402 13 H 2.203834 2.481557 2.568774 3.444086 4.230158 14 C 2.584276 2.884756 3.537512 2.883019 3.858765 15 H 3.337814 3.372638 4.243690 3.872689 4.887873 16 H 3.330091 3.845184 4.195385 3.316901 4.135521 6 7 8 9 10 6 C 0.000000 7 H 1.081457 0.000000 8 C 1.502127 2.233252 0.000000 9 H 2.158522 2.968242 1.108230 0.000000 10 H 2.175501 2.444695 1.099868 1.769220 0.000000 11 C 2.882801 3.858469 2.584244 2.884995 3.537460 12 H 3.316218 4.134647 3.329735 3.845174 4.194947 13 H 3.872674 4.887770 3.338092 3.373332 4.243986 14 C 2.497437 3.305011 1.587823 2.206836 2.228461 15 H 3.444111 4.230269 2.203807 2.481327 2.568935 16 H 2.807828 3.337740 2.200335 3.097996 2.501452 11 12 13 14 15 11 C 0.000000 12 H 1.102813 0.000000 13 H 1.101167 1.769893 0.000000 14 C 1.547312 2.194038 2.198246 0.000000 15 H 2.198237 2.927863 2.339343 1.101171 0.000000 16 H 2.194049 2.325084 2.927624 1.102814 1.769888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737287 4.5252341 2.7019336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575614635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400301751748E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015881351 0.002829932 -0.010333888 2 1 -0.000229303 -0.001029669 -0.000538061 3 1 0.001222077 0.000110459 -0.001344403 4 6 0.002311502 0.000275931 -0.000582795 5 1 -0.001213214 -0.000487029 0.002650263 6 6 0.002303335 -0.000274076 -0.000577823 7 1 -0.001214102 0.000489655 0.002651377 8 6 0.015865326 -0.002850147 -0.010327838 9 1 -0.000227366 0.001029574 -0.000538069 10 1 0.001221276 -0.000112136 -0.001343493 11 6 -0.017377575 -0.001117240 0.009686578 12 1 -0.000231627 0.000992154 0.000393528 13 1 -0.000351777 0.000802240 0.000069489 14 6 -0.017373180 0.001135431 0.009674066 15 1 -0.000353655 -0.000800842 0.000068827 16 1 -0.000233068 -0.000994237 0.000392243 ------------------------------------------------------------------- Cartesian Forces: Max 0.017377575 RMS 0.005718358 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 = 0.005013393 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65740 # 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 -0.102873 -1.342824 0.418428 2 1 0 -0.167884 -1.131491 1.506323 3 1 0 -0.136000 -2.439390 0.318263 4 6 0 -1.237264 -0.669007 -0.305648 5 1 0 -1.952993 -1.285643 -0.831402 6 6 0 -1.236129 0.670931 -0.305755 7 1 0 -1.950798 1.288684 -0.831643 8 6 0 -0.100734 1.343003 0.418378 9 1 0 -0.166261 1.131884 1.506288 10 1 0 -0.132119 2.439612 0.318104 11 6 0 1.236156 -0.774619 -0.137164 12 1 0 1.384368 -1.151988 -1.165094 13 1 0 2.077121 -1.162914 0.461203 14 6 0 1.237504 0.772669 -0.136897 15 1 0 2.078907 1.159284 0.461947 16 1 0 1.386792 1.150144 -1.164631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110137 0.000000 3 H 1.101629 1.767230 0.000000 4 C 1.505045 2.154230 2.176305 0.000000 5 H 2.233448 2.945392 2.440149 1.081168 0.000000 6 C 2.421554 2.770109 3.357645 1.339939 2.149042 7 H 3.449978 3.808165 4.302826 2.149036 2.574328 8 C 2.685828 2.703933 3.783882 2.421590 3.450014 9 H 2.704004 2.263375 3.763816 2.770084 3.808101 10 H 3.783880 3.763765 4.879004 3.357667 4.302845 11 C 1.557093 2.190830 2.204923 2.481400 3.303601 12 H 2.180790 3.089721 2.483802 2.800870 3.356664 13 H 2.187822 2.476552 2.558852 3.437608 4.234112 14 C 2.565211 2.881165 3.522926 2.869039 3.859826 15 H 3.320030 3.374380 4.228109 3.863786 4.889441 16 H 3.307578 3.841467 4.171645 3.306484 4.147079 6 7 8 9 10 6 C 0.000000 7 H 1.081170 0.000000 8 C 1.505049 2.233437 0.000000 9 H 2.154203 2.945348 1.110141 0.000000 10 H 2.176298 2.440112 1.101631 1.767230 0.000000 11 C 2.868838 3.859559 2.565195 2.881399 3.522886 12 H 3.305829 4.146252 3.307249 3.841458 4.171235 13 H 3.863785 4.889367 3.320317 3.375064 4.228405 14 C 2.481477 3.303667 1.557079 2.190810 2.204903 15 H 3.437633 4.234223 2.187804 2.476324 2.559017 16 H 2.801255 3.357020 2.180790 3.089678 2.483610 11 12 13 14 15 11 C 0.000000 12 H 1.104995 0.000000 13 H 1.102741 1.767730 0.000000 14 C 1.547288 2.187021 2.192979 0.000000 15 H 2.192976 2.910606 2.322198 1.102744 0.000000 16 H 2.187028 2.302134 2.910348 1.104993 1.767728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972988 4.5841465 2.7155847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561833634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165555113713E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004778678 -0.001784518 -0.005697801 2 1 -0.000159308 -0.001036303 -0.000374878 3 1 0.000623809 -0.000132580 -0.001187702 4 6 0.000907541 -0.000044186 0.000582432 5 1 -0.000731066 -0.000037224 0.001785633 6 6 0.000900420 0.000047573 0.000586854 7 1 -0.000732277 0.000038716 0.001786739 8 6 0.004776502 0.001778941 -0.005696476 9 1 -0.000157574 0.001036394 -0.000374853 10 1 0.000623956 0.000131649 -0.001187322 11 6 -0.005264271 0.000925493 0.004428154 12 1 0.000045679 0.000539927 0.000228928 13 1 -0.000193630 0.000368969 0.000235267 14 6 -0.005268230 -0.000922982 0.004422192 15 1 -0.000194620 -0.000368312 0.000234594 16 1 0.000044390 -0.000541557 0.000228242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697801 RMS 0.002190390 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014471926 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91532 # 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 -0.097345 -1.350903 0.406062 2 1 0 -0.172080 -1.165171 1.498717 3 1 0 -0.124935 -2.446402 0.281473 4 6 0 -1.237010 -0.668873 -0.301900 5 1 0 -1.975768 -1.285906 -0.794845 6 6 0 -1.235892 0.670808 -0.301995 7 1 0 -1.973611 1.288995 -0.795054 8 6 0 -0.095201 1.351075 0.406013 9 1 0 -0.170402 1.165571 1.498679 10 1 0 -0.121038 2.446606 0.281317 11 6 0 1.231382 -0.772877 -0.129194 12 1 0 1.391859 -1.142488 -1.159588 13 1 0 2.073688 -1.157313 0.471235 14 6 0 1.232718 0.770922 -0.128938 15 1 0 2.075452 1.153696 0.471958 16 1 0 1.394248 1.140598 -1.159141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110845 0.000000 3 H 1.102906 1.767897 0.000000 4 C 1.505062 2.150025 2.176383 0.000000 5 H 2.230443 2.920324 2.435322 1.081429 0.000000 6 C 2.425891 2.782997 3.360306 1.339681 2.149197 7 H 3.454289 3.811801 4.304614 2.149193 2.574902 8 C 2.701979 2.744340 3.799635 2.425914 3.454311 9 H 2.744410 2.330742 3.811824 2.782970 3.811737 10 H 3.799631 3.811771 4.893009 3.360319 4.304625 11 C 1.544710 2.184879 2.192926 2.476611 3.315434 12 H 2.170812 3.084316 2.465261 2.805511 3.390356 13 H 2.180622 2.469667 2.555720 3.434681 4.244713 14 C 2.560748 2.893298 3.516081 2.863997 3.868896 15 H 3.316384 3.388625 4.223587 3.859147 4.895797 16 H 3.298831 3.851514 4.153294 3.306443 4.168650 6 7 8 9 10 6 C 0.000000 7 H 1.081431 0.000000 8 C 1.505063 2.230435 0.000000 9 H 2.149996 2.920275 1.110848 0.000000 10 H 2.176376 2.435296 1.102908 1.767896 0.000000 11 C 2.863831 3.868678 2.560751 2.893536 3.516053 12 H 3.305840 4.167899 3.298532 3.851516 4.152909 13 H 3.859175 4.895768 3.316677 3.389302 4.223876 14 C 2.476693 3.315517 1.544707 2.184863 2.192916 15 H 3.434703 4.244825 2.180606 2.469445 2.555881 16 H 2.805893 3.390731 2.170822 3.084276 2.465090 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103534 1.767681 0.000000 14 C 1.543800 2.179152 2.187585 0.000000 15 H 2.187583 2.898568 2.311010 1.103536 0.000000 16 H 2.179152 2.283087 2.898303 1.106377 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963262 4.6134905 2.7083725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165346060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587903125563E-03 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.000437605 -0.003137690 -0.003416781 2 1 -0.000069595 -0.000932634 -0.000337037 3 1 0.000154788 -0.000055363 -0.000940432 4 6 -0.000618441 -0.000144910 0.001529326 5 1 -0.000259528 0.000240124 0.000835535 6 6 -0.000622831 0.000149029 0.001532830 7 1 -0.000260439 -0.000239752 0.000836611 8 6 0.000441473 0.003137318 -0.003416862 9 1 -0.000067979 0.000932857 -0.000337040 10 1 0.000155100 0.000055049 -0.000940464 11 6 0.000131044 0.000305423 0.001846018 12 1 0.000302369 0.000149214 0.000178177 13 1 -0.000075755 0.000070538 0.000304712 14 6 0.000126889 -0.000308584 0.001843413 15 1 -0.000076166 -0.000070236 0.000304124 16 1 0.000301466 -0.000150382 0.000177868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416862 RMS 0.001135587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029663551 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 = 4.16566 # 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 -0.096132 -1.361703 0.393621 2 1 0 -0.174264 -1.203539 1.490353 3 1 0 -0.120570 -2.454380 0.240798 4 6 0 -1.239813 -0.668750 -0.295301 5 1 0 -1.993314 -1.281944 -0.770760 6 6 0 -1.238708 0.670697 -0.295383 7 1 0 -1.991192 1.285069 -0.770936 8 6 0 -0.093974 1.361875 0.393573 9 1 0 -0.172519 1.203950 1.490314 10 1 0 -0.116650 2.454575 0.240639 11 6 0 1.233196 -0.772380 -0.123051 12 1 0 1.407637 -1.138572 -1.152844 13 1 0 2.070677 -1.155154 0.485833 14 6 0 1.234519 0.770414 -0.122804 15 1 0 2.072425 1.151550 0.486528 16 1 0 1.409992 1.136632 -1.152410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110829 0.000000 3 H 1.103582 1.768862 0.000000 4 C 1.504262 2.147080 2.174530 0.000000 5 H 2.227430 2.903054 2.430026 1.081588 0.000000 6 C 2.431226 2.799045 3.362117 1.339448 2.146677 7 H 3.457290 3.822019 4.301896 2.146674 2.567014 8 C 2.723579 2.791186 3.819404 2.431241 3.457303 9 H 2.791263 2.407490 3.866183 2.799025 3.821966 10 H 3.819399 3.866123 4.908957 3.362125 4.301903 11 C 1.543167 2.184013 2.189564 2.481166 3.330098 12 H 2.168563 3.081092 2.451328 2.822252 3.425349 13 H 2.178584 2.459911 2.559217 3.436001 4.255717 14 C 2.565785 2.912634 3.516784 2.867624 3.879553 15 H 3.320800 3.406130 4.227569 3.859491 4.902336 16 H 3.301560 3.869168 4.144757 3.318961 4.192572 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504262 2.227425 0.000000 9 H 2.147052 2.902999 1.110833 0.000000 10 H 2.174524 2.430007 1.103584 1.768862 0.000000 11 C 2.867487 3.879373 2.565799 2.912879 3.516759 12 H 3.318409 4.191889 3.301284 3.869184 4.144388 13 H 3.859542 4.902341 3.321093 3.406800 4.227845 14 C 2.481246 3.330190 1.543167 2.184001 2.189555 15 H 3.436016 4.255823 2.178568 2.459696 2.559373 16 H 2.822623 3.425727 2.168573 3.081049 2.451162 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103916 1.767813 0.000000 14 C 1.542794 2.176046 2.185729 0.000000 15 H 2.185726 2.893811 2.306705 1.103918 0.000000 16 H 2.176043 2.275205 2.893550 1.106795 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): 4.6809622 4.6164890 2.6887167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095001990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137991473679E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000190738 -0.002408218 -0.002750380 2 1 -0.000014466 -0.000741686 -0.000326726 3 1 0.000065634 0.000061653 -0.000736813 4 6 -0.000769916 -0.000062091 0.001576542 5 1 -0.000217158 0.000129668 0.000456734 6 6 -0.000772254 0.000064944 0.001579306 7 1 -0.000217628 -0.000129337 0.000457459 8 6 0.000194207 0.002408115 -0.002750018 9 1 -0.000013097 0.000741864 -0.000326800 10 1 0.000065678 -0.000061894 -0.000736868 11 6 0.000516976 -0.000003212 0.001323378 12 1 0.000315945 0.000064346 0.000180813 13 1 -0.000087160 0.000042768 0.000276002 14 6 0.000514559 0.000000773 0.001321370 15 1 -0.000087348 -0.000042445 0.000275496 16 1 0.000315289 -0.000065251 0.000180505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750380 RMS 0.000917565 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 = 0.025171771 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 = 4.42628 # 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 -0.095154 -1.371972 0.380577 2 1 0 -0.175333 -1.242071 1.480891 3 1 0 -0.117318 -2.460891 0.199203 4 6 0 -1.243628 -0.668593 -0.287862 5 1 0 -2.009536 -1.278038 -0.749242 6 6 0 -1.242532 0.670551 -0.287932 7 1 0 -2.007440 1.281197 -0.749387 8 6 0 -0.092980 1.372142 0.380531 9 1 0 -0.173517 1.242492 1.480852 10 1 0 -0.113380 2.461078 0.199039 11 6 0 1.235955 -0.772190 -0.117015 12 1 0 1.426300 -1.136023 -1.145065 13 1 0 2.066994 -1.153103 0.502461 14 6 0 1.237268 0.770214 -0.116778 15 1 0 2.068730 1.149514 0.503125 16 1 0 1.428621 1.134032 -1.144643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110853 0.000000 3 H 1.104143 1.769637 0.000000 4 C 1.503511 2.144440 2.172128 0.000000 5 H 2.224898 2.887748 2.424701 1.082086 0.000000 6 C 2.436243 2.815275 3.362936 1.339144 2.144319 7 H 3.460197 3.833750 4.298326 2.144316 2.559236 8 C 2.744115 2.837549 3.837397 2.436255 3.460207 9 H 2.837634 2.484564 3.919289 2.815268 3.833713 10 H 3.837389 3.919221 4.921970 3.362941 4.298329 11 C 1.542461 2.183077 2.187018 2.487620 3.344967 12 H 2.167505 3.077681 2.438255 2.842851 3.461476 13 H 2.176614 2.448116 2.563883 3.437962 4.266201 14 C 2.571317 2.932111 3.517781 2.873026 3.890640 15 H 3.324951 3.422210 4.231571 3.860426 4.908532 16 H 3.305789 3.887411 4.137550 3.335333 4.218453 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503511 2.224892 0.000000 9 H 2.144413 2.887688 1.110857 0.000000 10 H 2.172121 2.424685 1.104145 1.769636 0.000000 11 C 2.872910 3.890489 2.571338 2.932360 3.517757 12 H 3.334824 4.217829 3.305533 3.887440 4.137193 13 H 3.860493 4.908560 3.325240 3.422866 4.231832 14 C 2.487697 3.345061 1.542463 2.183067 2.187010 15 H 3.437969 4.266297 2.176598 2.447910 2.564034 16 H 2.843208 3.461849 2.167515 3.077635 2.438094 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104297 1.767802 0.000000 14 C 1.542405 2.174131 2.184273 0.000000 15 H 2.184270 2.890143 2.302617 1.104299 0.000000 16 H 2.174126 2.270056 2.889889 1.107017 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): 4.6664739 4.6144404 2.6679533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857961279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715489845476E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134690 -0.001726627 -0.002148799 2 1 -0.000000482 -0.000566477 -0.000314910 3 1 0.000045256 0.000124012 -0.000555376 4 6 -0.000644458 -0.000059137 0.001279215 5 1 -0.000156125 0.000088425 0.000344489 6 6 -0.000645606 0.000061029 0.001281159 7 1 -0.000156370 -0.000088189 0.000344959 8 6 0.000137406 0.001726479 -0.002148362 9 1 0.000000605 0.000566564 -0.000314990 10 1 0.000045126 -0.000124220 -0.000555379 11 6 0.000455897 -0.000028086 0.001009638 12 1 0.000256175 0.000046033 0.000171469 13 1 -0.000091074 0.000038339 0.000214026 14 6 0.000454404 0.000026553 0.001008057 15 1 -0.000091129 -0.000038008 0.000213635 16 1 0.000255685 -0.000046688 0.000171168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148799 RMS 0.000705623 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 = 0.033008632 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 = 4.68755 # 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 -0.094180 -1.381570 0.367272 2 1 0 -0.176140 -1.280142 1.470513 3 1 0 -0.114220 -2.465964 0.157569 4 6 0 -1.247694 -0.668426 -0.280241 5 1 0 -2.025429 -1.274469 -0.727356 6 6 0 -1.246605 0.670395 -0.280300 7 1 0 -2.023353 1.277658 -0.727477 8 6 0 -0.091989 1.381739 0.367228 9 1 0 -0.174253 1.280569 1.470474 10 1 0 -0.110269 2.466142 0.157404 11 6 0 1.238905 -0.771997 -0.110951 12 1 0 1.445717 -1.133816 -1.136711 13 1 0 2.062851 -1.151049 0.519699 14 6 0 1.240210 0.770012 -0.110724 15 1 0 2.064576 1.147478 0.520331 16 1 0 1.448006 1.131775 -1.136301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.104666 1.770263 0.000000 4 C 1.502812 2.141860 2.169696 0.000000 5 H 2.222477 2.872374 2.419809 1.082623 0.000000 6 C 2.440900 2.831224 3.363149 1.338821 2.142177 7 H 3.462901 3.845217 4.294508 2.142174 2.552128 8 C 2.763310 2.882694 3.853475 2.440911 3.462910 9 H 2.882786 2.560711 3.970369 2.831230 3.845196 10 H 3.853465 3.970294 4.932107 3.363151 4.294509 11 C 1.541879 2.182108 2.184622 2.494506 3.359808 12 H 2.166709 3.073996 2.425527 2.864366 3.498030 13 H 2.174662 2.435938 2.569003 3.439845 4.276028 14 C 2.576506 2.951184 3.518238 2.878803 3.901863 15 H 3.328625 3.437585 4.235058 3.861290 4.914336 16 H 3.309981 3.905211 4.130179 3.352665 4.245233 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502811 2.222472 0.000000 9 H 2.141836 2.872311 1.110925 0.000000 10 H 2.169689 2.419793 1.104667 1.770262 0.000000 11 C 2.878703 3.901732 2.576531 2.951431 3.518213 12 H 3.352195 4.244658 3.309741 3.905248 4.129833 13 H 3.861367 4.914380 3.328903 3.438222 4.235301 14 C 2.494579 3.359900 1.541882 2.182099 2.184615 15 H 3.439846 4.276113 2.174648 2.435742 2.569152 16 H 2.864706 3.498393 2.166718 3.073945 2.425372 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104666 1.767723 0.000000 14 C 1.542009 2.172427 2.182807 0.000000 15 H 2.182804 2.886706 2.298528 1.104668 0.000000 16 H 2.172421 2.265592 2.886461 1.107187 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537174 4.6108837 2.6477822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652176589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115111252515E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090367 -0.001209335 -0.001582708 2 1 0.000005025 -0.000418102 -0.000293860 3 1 0.000031557 0.000160658 -0.000395094 4 6 -0.000468276 -0.000067572 0.000958179 5 1 -0.000090739 0.000069958 0.000268390 6 6 -0.000468777 0.000068819 0.000959388 7 1 -0.000090866 -0.000069834 0.000268683 8 6 0.000092337 0.001209162 -0.001582345 9 1 0.000005837 0.000418110 -0.000293914 10 1 0.000031325 -0.000160802 -0.000395057 11 6 0.000331002 -0.000039453 0.000744665 12 1 0.000185449 0.000036177 0.000150591 13 1 -0.000084741 0.000031253 0.000149763 14 6 0.000330117 0.000038533 0.000743501 15 1 -0.000084719 -0.000030956 0.000149498 16 1 0.000185101 -0.000036616 0.000150320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582708 RMS 0.000516442 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 = 0.045023257 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 = 4.94886 # 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 -0.093211 -1.390746 0.353825 2 1 0 -0.176852 -1.318179 1.459314 3 1 0 -0.111220 -2.469839 0.115831 4 6 0 -1.251726 -0.668257 -0.272526 5 1 0 -2.040873 -1.271114 -0.704984 6 6 0 -1.250641 0.670235 -0.272575 7 1 0 -2.038812 1.274334 -0.705085 8 6 0 -0.091004 1.390912 0.353785 9 1 0 -0.174893 1.318609 1.459275 10 1 0 -0.107258 2.470007 0.115668 11 6 0 1.241812 -0.771802 -0.104848 12 1 0 1.465219 -1.131728 -1.127960 13 1 0 2.058318 -1.149046 0.537077 14 6 0 1.243110 0.769810 -0.104629 15 1 0 2.060036 1.145493 0.537679 16 1 0 1.467478 1.129641 -1.127563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111021 0.000000 3 H 1.105173 1.770756 0.000000 4 C 1.502153 2.139398 2.167320 0.000000 5 H 2.220084 2.856742 2.415417 1.083148 0.000000 6 C 2.445335 2.847148 3.362916 1.338492 2.140159 7 H 3.465444 3.856506 4.290495 2.140156 2.545449 8 C 2.781659 2.927241 3.868130 2.445346 3.465453 9 H 2.927336 2.636788 4.020103 2.847163 3.856497 10 H 3.868117 4.020023 4.939848 3.362916 4.290493 11 C 1.541350 2.181224 2.182367 2.501314 3.374241 12 H 2.165982 3.070040 2.413029 2.885890 3.534263 13 H 2.172805 2.423863 2.574653 3.441367 4.284972 14 C 2.581460 2.970170 3.518258 2.884516 3.912844 15 H 3.332084 3.452935 4.238270 3.861851 4.919518 16 H 3.314002 3.922700 4.122447 3.370103 4.272087 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220078 0.000000 9 H 2.139376 2.856678 1.111024 0.000000 10 H 2.167312 2.415403 1.105174 1.770755 0.000000 11 C 2.884428 3.912729 2.581487 2.970412 3.518230 12 H 3.369666 4.271556 3.313776 3.922741 4.122110 13 H 3.861934 4.919574 3.332352 3.453549 4.238496 14 C 2.501383 3.374330 1.541354 2.181217 2.182360 15 H 3.441361 4.285045 2.172792 2.423678 2.574800 16 H 2.886214 3.534613 2.165991 3.069987 2.412881 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105017 1.767601 0.000000 14 C 1.541612 2.170803 2.181367 0.000000 15 H 2.181364 2.883383 2.294540 1.105018 0.000000 16 H 2.170796 2.261371 2.883147 1.107345 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416866 4.6071136 2.6284021 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491219148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146040701216E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049202 -0.000808294 -0.001062443 2 1 0.000009191 -0.000290513 -0.000272677 3 1 0.000019920 0.000186862 -0.000253186 4 6 -0.000290316 -0.000076940 0.000665952 5 1 -0.000031682 0.000056954 0.000196955 6 6 -0.000290471 0.000077699 0.000666602 7 1 -0.000031749 -0.000056928 0.000197125 8 6 0.000050505 0.000808157 -0.001062193 9 1 0.000009754 0.000290477 -0.000272698 10 1 0.000019621 -0.000186934 -0.000253139 11 6 0.000200137 -0.000050733 0.000507921 12 1 0.000118163 0.000028617 0.000126713 13 1 -0.000074968 0.000024474 0.000090778 14 6 0.000199666 0.000050207 0.000507174 15 1 -0.000074909 -0.000024230 0.000090631 16 1 0.000117937 -0.000028876 0.000126486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062443 RMS 0.000351492 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 = 0.066012157 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 = 5.21018 # 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 -0.092261 -1.399673 0.340302 2 1 0 -0.177485 -1.356516 1.447321 3 1 0 -0.108329 -2.472644 0.073889 4 6 0 -1.255571 -0.668088 -0.264722 5 1 0 -2.055661 -1.267890 -0.682355 6 6 0 -1.254489 0.670074 -0.264764 7 1 0 -2.053610 1.271139 -0.682440 8 6 0 -0.090038 1.399836 0.340264 9 1 0 -0.175455 1.356946 1.447281 10 1 0 -0.104359 2.472804 0.073730 11 6 0 1.244547 -0.771619 -0.098716 12 1 0 1.484506 -1.129691 -1.118898 13 1 0 2.053404 -1.147087 0.554404 14 6 0 1.245839 0.769622 -0.098506 15 1 0 2.055116 1.143552 0.554978 16 1 0 1.486738 1.127560 -1.118512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111133 0.000000 3 H 1.105668 1.771112 0.000000 4 C 1.501519 2.137123 2.165005 0.000000 5 H 2.217686 2.840936 2.411522 1.083662 0.000000 6 C 2.449639 2.863257 3.362298 1.338163 2.138215 7 H 3.467870 3.867854 4.286264 2.138213 2.539030 8 C 2.799510 2.971650 3.881674 2.449650 3.467879 9 H 2.971746 2.713463 4.068965 2.863279 3.867854 10 H 3.881660 4.068881 4.945449 3.362297 4.286261 11 C 1.540859 2.180484 2.180265 2.507762 3.387963 12 H 2.165260 3.065802 2.400705 2.907012 3.569657 13 H 2.171065 2.412059 2.580908 3.442343 4.292852 14 C 2.586292 2.989297 3.517923 2.889929 3.923294 15 H 3.335462 3.468591 4.241323 3.861942 4.923873 16 H 3.317873 3.940021 4.114307 3.387266 4.298488 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217679 0.000000 9 H 2.137103 2.840870 1.111135 0.000000 10 H 2.164997 2.411508 1.105669 1.771111 0.000000 11 C 2.889850 3.923192 2.586318 2.989532 3.517892 12 H 3.386856 4.297993 3.317658 3.940064 4.113979 13 H 3.862029 4.923938 3.335719 3.469182 4.241532 14 C 2.507826 3.388047 1.540863 2.180478 2.180259 15 H 3.442331 4.292914 2.171053 2.411884 2.581054 16 H 2.907319 3.569991 2.165268 3.065745 2.400565 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105346 1.767452 0.000000 14 C 1.541241 2.169228 2.179960 0.000000 15 H 2.179958 2.880120 2.290640 1.105348 0.000000 16 H 2.169221 2.257252 2.879891 1.107503 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296624 4.6038779 2.6098719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376780788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165850512727E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013371 -0.000482668 -0.000597446 2 1 0.000012779 -0.000177287 -0.000252961 3 1 0.000010097 0.000206389 -0.000126965 4 6 -0.000135098 -0.000085449 0.000405724 5 1 0.000016756 0.000045883 0.000130951 6 6 -0.000135076 0.000085821 0.000406013 7 1 0.000016720 -0.000045937 0.000131034 8 6 0.000014106 0.000482615 -0.000597332 9 1 0.000013119 0.000177237 -0.000252961 10 1 0.000009755 -0.000206410 -0.000126928 11 6 0.000086780 -0.000060707 0.000298622 12 1 0.000058801 0.000022243 0.000102928 13 1 -0.000063735 0.000018539 0.000039165 14 6 0.000086612 0.000060443 0.000298276 15 1 -0.000063667 -0.000018357 0.000039121 16 1 0.000058680 -0.000022355 0.000102759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597446 RMS 0.000211637 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 = 0.109149433 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 = 5.47151 # 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 -0.091334 -1.408404 0.326726 2 1 0 -0.178031 -1.395223 1.434505 3 1 0 -0.105559 -2.474400 0.031738 4 6 0 -1.259180 -0.667922 -0.256828 5 1 0 -2.069731 -1.264766 -0.659572 6 6 0 -1.258100 0.669915 -0.256865 7 1 0 -2.067690 1.268040 -0.659647 8 6 0 -0.089096 1.408566 0.326689 9 1 0 -0.175933 1.395656 1.434463 10 1 0 -0.101584 2.474551 0.031580 11 6 0 1.247069 -0.771453 -0.092562 12 1 0 1.503484 -1.127684 -1.109555 13 1 0 2.048112 -1.145165 0.571623 14 6 0 1.248356 0.769452 -0.092356 15 1 0 2.049815 1.141646 0.572181 16 1 0 1.505698 1.125515 -1.109173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106149 1.771336 0.000000 4 C 1.500904 2.135054 2.162747 0.000000 5 H 2.215281 2.825014 2.408131 1.084167 0.000000 6 C 2.453841 2.879597 3.361303 1.337838 2.136331 7 H 3.470197 3.879337 4.281802 2.136329 2.532807 8 C 2.816971 3.016024 3.894187 2.453852 3.470206 9 H 3.016122 2.790880 4.117028 2.879625 3.879342 10 H 3.894170 4.116940 4.948952 3.361301 4.281797 11 C 1.540400 2.179892 2.178320 2.513759 3.400885 12 H 2.164521 3.061260 2.388558 2.927599 3.604045 13 H 2.169447 2.400585 2.587787 3.442713 4.299626 14 C 2.591034 3.008605 3.517252 2.894966 3.933126 15 H 3.338791 3.484624 4.244232 3.861508 4.927342 16 H 3.321606 3.957191 4.105754 3.404035 4.324266 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215274 0.000000 9 H 2.135036 2.824947 1.111247 0.000000 10 H 2.162739 2.408118 1.106151 1.771334 0.000000 11 C 2.894894 3.933032 2.591060 3.008837 3.517217 12 H 3.403643 4.323793 3.321396 3.957235 4.105426 13 H 3.861599 4.927414 3.339041 3.485203 4.244430 14 C 2.513820 3.400965 1.540404 2.179887 2.178315 15 H 3.442695 4.299677 2.169437 2.400418 2.587934 16 H 2.927896 3.604370 2.164529 3.061199 2.388424 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105655 1.767282 0.000000 14 C 1.540906 2.167697 2.178587 0.000000 15 H 2.178585 2.876903 2.286812 1.105656 0.000000 16 H 2.167689 2.253200 2.876678 1.107665 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174352 4.6014131 2.5921982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309523032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Final Files\546y432wy.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961412850E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016591 -0.000211534 -0.000190413 2 1 0.000015792 -0.000075330 -0.000233858 3 1 0.000001986 0.000219709 -0.000015175 4 6 -0.000011304 -0.000092962 0.000175720 5 1 0.000055122 0.000036384 0.000072243 6 6 -0.000011175 0.000093037 0.000175763 7 1 0.000055097 -0.000036499 0.000072274 8 6 -0.000016311 0.000211586 -0.000190424 9 1 0.000015942 0.000075286 -0.000233888 10 1 0.000001621 -0.000219732 -0.000015155 11 6 -0.000001463 -0.000068631 0.000115851 12 1 0.000008408 0.000016730 0.000080619 13 1 -0.000052059 0.000013473 -0.000005007 14 6 -0.000001401 0.000068583 0.000115880 15 1 -0.000052033 -0.000013365 -0.000004988 16 1 0.000008369 -0.000016735 0.000080557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233888 RMS 0.000105585 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 = 0.227931491 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 = 5.73286 # 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 -5.73286 2 -0.11452 -5.47151 3 -0.11432 -5.21018 4 -0.11401 -4.94886 5 -0.11358 -4.68755 6 -0.11300 -4.42628 7 -0.11226 -4.16566 8 -0.11120 -3.91532 9 -0.10886 -3.65740 10 -0.10460 -3.39647 11 -0.09858 -3.13525 12 -0.09108 -2.87397 13 -0.08243 -2.61269 14 -0.07289 -2.35141 15 -0.06273 -2.09013 16 -0.05221 -1.82886 17 -0.04157 -1.56759 18 -0.03113 -1.30633 19 -0.02125 -1.04507 20 -0.01248 -0.78381 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00946 1.04467 28 -0.01264 1.30590 29 -0.01570 1.56716 30 -0.01858 1.82844 31 -0.02125 2.08973 32 -0.02369 2.35103 33 -0.02590 2.61233 34 -0.02788 2.87364 35 -0.02966 3.13494 36 -0.03123 3.39625 37 -0.03261 3.65755 38 -0.03382 3.91885 39 -0.03487 4.18015 40 -0.03578 4.44144 41 -0.03657 4.70273 42 -0.03725 4.96402 43 -0.03782 5.22531 44 -0.03832 5.48660 45 -0.03874 5.74789 46 -0.03910 6.00918 47 -0.03941 6.27047 48 -0.03967 6.53175 49 -0.03989 6.79302 50 -0.04008 7.05427 51 -0.04024 7.31550 52 -0.04037 7.57670 53 -0.04049 7.83786 54 -0.04060 8.09898 55 -0.04069 8.36008 56 -0.04078 8.62119 57 -0.04086 8.88234 58 -0.04094 9.14354 59 -0.04102 9.40477 60 -0.04109 9.66597 61 -0.04116 9.92712 62 -0.04123 10.18819 63 -0.04129 10.44919 64 -0.04135 10.71018 65 -0.04140 10.97122 66 -0.04144 11.23231 67 -0.04148 11.49346 -------------------------------------------------------------------------- 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 -0.091334 -1.408404 0.326726 2 1 0 -0.178031 -1.395223 1.434505 3 1 0 -0.105559 -2.474400 0.031738 4 6 0 -1.259180 -0.667922 -0.256828 5 1 0 -2.069731 -1.264766 -0.659572 6 6 0 -1.258100 0.669915 -0.256865 7 1 0 -2.067690 1.268040 -0.659647 8 6 0 -0.089096 1.408566 0.326689 9 1 0 -0.175933 1.395656 1.434463 10 1 0 -0.101584 2.474551 0.031580 11 6 0 1.247069 -0.771453 -0.092562 12 1 0 1.503484 -1.127684 -1.109555 13 1 0 2.048112 -1.145165 0.571623 14 6 0 1.248356 0.769452 -0.092356 15 1 0 2.049815 1.141646 0.572181 16 1 0 1.505698 1.125515 -1.109173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106149 1.771336 0.000000 4 C 1.500904 2.135054 2.162747 0.000000 5 H 2.215281 2.825014 2.408131 1.084167 0.000000 6 C 2.453841 2.879597 3.361303 1.337838 2.136331 7 H 3.470197 3.879337 4.281802 2.136329 2.532807 8 C 2.816971 3.016024 3.894187 2.453852 3.470206 9 H 3.016122 2.790880 4.117028 2.879625 3.879342 10 H 3.894170 4.116940 4.948952 3.361301 4.281797 11 C 1.540400 2.179892 2.178320 2.513759 3.400885 12 H 2.164521 3.061260 2.388558 2.927599 3.604045 13 H 2.169447 2.400585 2.587787 3.442713 4.299626 14 C 2.591034 3.008605 3.517252 2.894966 3.933126 15 H 3.338791 3.484624 4.244232 3.861508 4.927342 16 H 3.321606 3.957191 4.105754 3.404035 4.324266 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215274 0.000000 9 H 2.135036 2.824947 1.111247 0.000000 10 H 2.162739 2.408118 1.106151 1.771334 0.000000 11 C 2.894894 3.933032 2.591060 3.008837 3.517217 12 H 3.403643 4.323793 3.321396 3.957235 4.105426 13 H 3.861599 4.927414 3.339041 3.485203 4.244430 14 C 2.513820 3.400965 1.540404 2.179887 2.178315 15 H 3.442695 4.299677 2.169437 2.400418 2.587934 16 H 2.927896 3.604370 2.164529 3.061199 2.388424 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105655 1.767282 0.000000 14 C 1.540906 2.167697 2.178587 0.000000 15 H 2.178585 2.876903 2.286812 1.105656 0.000000 16 H 2.167689 2.253200 2.876678 1.107665 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174352 4.6014131 2.5921982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871630 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128596 4 C -0.156311 5 H 0.134608 6 C -0.156307 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.128374 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021699 8 C 0.014620 11 C 0.007082 14 C 0.007077 APT charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128596 4 C -0.156311 5 H 0.134608 6 C -0.156307 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.128374 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021699 8 C 0.014620 11 C 0.007082 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0003 Z= 0.2494 Tot= 0.5167 N-N= 1.465309523032D+02 E-N=-2.511309938197D+02 KE=-2.116453259239D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.013 41.015 2.546 -0.003 21.043 This type of calculation cannot be archived. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:17:42 2018.