Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5360. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excerci se 1.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 0.37354 1.41132 0.5098 C 1.25729 0.7106 -0.28508 C 1.26316 -0.70063 -0.28529 C 0.38589 -1.40894 0.50978 C -1.45397 -0.69633 -0.25415 C -1.45911 0.68538 -0.25385 H 0.25537 2.4813 0.4013 H 1.84128 1.23046 -1.04404 H 1.85118 -1.21533 -1.04469 H 0.2757 -2.47963 0.40055 H -1.9785 -1.25477 0.51095 H -1.98896 1.23932 0.51097 H 0.06916 -1.0401 1.4804 H 0.06002 1.03981 1.48048 H -1.28819 -1.24789 -1.17167 H -1.29786 1.23837 -1.17141 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 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892331 3.054716 2.717309 2.115770 0.000000 6 C 2.113943 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667256 8 H 2.145084 1.089644 2.153840 3.391007 3.898085 9 H 3.391040 2.153814 1.089667 2.144974 3.437777 10 H 3.893718 3.407518 2.147165 1.081880 2.569160 11 H 3.555298 3.868676 3.383699 2.369410 1.082762 12 H 2.368755 3.383987 3.869587 3.557132 2.149034 13 H 2.654089 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755834 2.654209 2.883623 15 H 3.558099 3.331840 2.755820 2.378178 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146805 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437160 2.483689 0.000000 9 H 3.898226 4.278152 2.445814 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815813 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332657 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331705 3.994004 3.142105 2.536695 16 H 1.083379 2.535904 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275542 2.079933 0.000000 15 H 1.818724 3.083592 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753963 2.985932 2.486278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992776 3.8658822 2.4556940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466415944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860304595 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-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=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268607 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280259 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.850802 0.000000 0.000000 15 H 0.000000 0.000000 0.856153 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149198 15 H 0.143847 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 APT charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149198 15 H 0.143847 16 H 0.143851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0011 Z= 0.1479 Tot= 0.5516 N-N= 1.440466415944D+02 E-N=-2.461433695182D+02 KE=-2.102700704409D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.463 -0.020 60.141 -7.651 -0.036 24.979 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086371 0.000017009 0.000018060 2 6 -0.000028723 -0.000054391 0.000019154 3 6 0.000019725 0.000083212 -0.000018968 4 6 -0.000016577 -0.000018859 0.000000295 5 6 0.000000403 0.000024600 0.000025485 6 6 -0.000059960 -0.000027758 -0.000029401 7 1 0.000008416 -0.000001525 -0.000000645 8 1 -0.000005651 -0.000000916 -0.000003190 9 1 -0.000001003 0.000002309 -0.000001062 10 1 0.000029554 -0.000013411 0.000016025 11 1 -0.000019026 0.000009238 -0.000001338 12 1 0.000009394 -0.000005450 -0.000000644 13 1 -0.000028535 -0.000011460 -0.000020134 14 1 -0.000010616 0.000003003 -0.000016948 15 1 0.000019114 -0.000001465 0.000004276 16 1 -0.000002886 -0.000004136 0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086371 RMS 0.000025523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2615 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329666 1.406279 0.509519 2 6 0 1.232352 0.704657 -0.283075 3 6 0 1.238180 -0.694876 -0.283278 4 6 0 0.342011 -1.404246 0.509507 5 6 0 -1.464356 -0.703660 -0.243404 6 6 0 -1.469528 0.692647 -0.243088 7 1 0 0.223613 2.477995 0.402111 8 1 0 1.819916 1.233034 -1.033096 9 1 0 1.829863 -1.218064 -1.033736 10 1 0 0.243903 -2.476573 0.401353 11 1 0 -2.015343 -1.252249 0.510865 12 1 0 -2.025795 1.236503 0.510855 13 1 0 0.055879 -1.044049 1.493623 14 1 0 0.046739 1.043668 1.493732 15 1 0 -1.324803 -1.245374 -1.171644 16 1 0 -1.334455 1.235564 -1.171394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391158 0.000000 3 C 2.422556 1.399545 0.000000 4 C 2.810553 2.422471 1.390983 0.000000 5 C 2.870062 3.042559 2.702845 2.078619 0.000000 6 C 2.076725 2.702202 3.042781 2.871416 1.396317 7 H 1.082293 2.152153 3.400913 3.885530 3.659079 8 H 2.151864 1.089471 2.148833 3.393976 3.893693 9 H 3.394025 2.148806 1.089497 2.151737 3.426532 10 H 3.885305 3.400837 2.152149 1.082223 2.545011 11 H 3.544975 3.873931 3.395105 2.362249 1.083262 12 H 2.361572 3.395395 3.874842 3.546838 2.156004 13 H 2.654718 2.756577 2.162668 1.086323 2.333290 14 H 1.086375 2.162787 2.756779 2.654838 2.890364 15 H 3.548921 3.336347 2.767873 2.372715 1.083771 16 H 2.371479 2.767575 3.336735 3.550291 2.153748 6 7 8 9 10 6 C 0.000000 7 H 2.543713 0.000000 8 H 3.425868 2.481518 0.000000 9 H 3.893831 4.278148 2.451118 0.000000 10 H 3.659932 4.954609 4.278159 2.481651 0.000000 11 H 2.156149 4.351950 4.823864 4.143981 2.571995 12 H 1.083348 2.571568 4.144067 4.824600 4.353212 13 H 2.891218 3.691114 3.831611 3.092709 1.811224 14 H 2.332128 1.811136 3.092713 3.831848 3.691105 15 H 2.153854 4.328715 4.006365 3.157797 2.539883 16 H 1.083861 2.539120 3.157403 4.006513 4.329515 11 12 13 14 15 11 H 0.000000 12 H 2.488774 0.000000 13 H 2.301982 3.240388 0.000000 14 H 3.238741 2.301875 2.087737 0.000000 15 H 1.818716 3.079271 3.008399 3.771613 0.000000 16 H 3.079418 1.818767 3.772530 3.007892 2.480957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151093 3.9043769 2.4737293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643491664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.050552 -0.000194 0.008206 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111557370097 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.15D-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=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.29D-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 -0.015719045 -0.003716801 -0.003200897 2 6 0.002127734 -0.005741151 -0.002592751 3 6 0.002132251 0.005788249 -0.002627831 4 6 -0.015827136 0.003582507 -0.003210561 5 6 0.014016053 -0.008071574 0.005678165 6 6 0.013914247 0.008184896 0.005634136 7 1 -0.000245932 -0.000206415 -0.000173279 8 1 0.000434878 0.000182039 0.000564875 9 1 0.000442489 -0.000176905 0.000567325 10 1 -0.000227836 0.000189306 -0.000157586 11 1 -0.000819107 0.000329364 -0.000482695 12 1 -0.000788046 -0.000332428 -0.000484443 13 1 0.001119956 -0.000430163 0.000456623 14 1 0.001136337 0.000431963 0.000459845 15 1 -0.000838792 0.000315360 -0.000217822 16 1 -0.000858053 -0.000328247 -0.000213103 ------------------------------------------------------------------- Cartesian Forces: Max 0.015827136 RMS 0.005059090 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 = 0.000020225 at pt 45 Maximum DWI gradient std dev = 0.028416329 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 0.26139 # 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 0.312432 1.402210 0.505726 2 6 0 1.234636 0.698460 -0.285877 3 6 0 1.240439 -0.688643 -0.286085 4 6 0 0.324664 -1.400310 0.505679 5 6 0 -1.448858 -0.712274 -0.237095 6 6 0 -1.454146 0.701369 -0.236825 7 1 0 0.220863 2.475759 0.399949 8 1 0 1.826245 1.235839 -1.025772 9 1 0 1.836311 -1.220801 -1.026360 10 1 0 0.241337 -2.474425 0.399331 11 1 0 -2.027462 -1.248879 0.505422 12 1 0 -2.037652 1.233094 0.505458 13 1 0 0.070346 -1.049137 1.502085 14 1 0 0.061395 1.048833 1.502254 15 1 0 -1.336030 -1.242133 -1.176023 16 1 0 -1.345879 1.232195 -1.175825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404407 0.000000 3 C 2.420709 1.387115 0.000000 4 C 2.802547 2.420629 1.404280 0.000000 5 C 2.850433 3.032110 2.689847 2.042177 0.000000 6 C 2.040431 2.689230 3.032383 2.851760 1.413653 7 H 1.082627 2.157982 3.394646 3.878901 3.654771 8 H 2.159814 1.089138 2.143347 3.398436 3.891459 9 H 3.398482 2.143336 1.089156 2.159732 3.416705 10 H 3.878746 3.394606 2.158012 1.082578 2.523285 11 H 3.536011 3.880665 3.408742 2.356995 1.083539 12 H 2.356161 3.408799 3.881430 3.537705 2.163913 13 H 2.657149 2.757983 2.167170 1.086658 2.333709 14 H 1.086721 2.167180 2.758102 2.657212 2.899602 15 H 3.540940 3.341644 2.781462 2.368765 1.084005 16 H 2.367808 2.781355 3.342199 3.542351 2.161662 6 7 8 9 10 6 C 0.000000 7 H 2.521824 0.000000 8 H 3.416000 2.479382 0.000000 9 H 3.891684 4.278853 2.456660 0.000000 10 H 3.655820 4.950227 4.278891 2.479539 0.000000 11 H 2.164044 4.351898 4.834194 4.156427 2.580826 12 H 1.083603 2.579969 4.156245 4.834838 4.353246 13 H 2.900371 3.696249 3.833322 3.088872 1.810179 14 H 2.332807 1.810145 3.088783 3.833465 3.696236 15 H 2.161768 4.327855 4.020311 3.175941 2.547228 16 H 1.084075 2.546409 3.175673 4.020679 4.328903 11 12 13 14 15 11 H 0.000000 12 H 2.481993 0.000000 13 H 2.331100 3.262744 0.000000 14 H 3.261360 2.330998 2.097989 0.000000 15 H 1.818070 3.073499 3.031072 3.791370 0.000000 16 H 3.073577 1.818038 3.792277 3.030865 2.474348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261591 3.9381838 2.4887828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2411602242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000204 -0.000002 0.000166 Rot= 1.000000 0.000001 0.000056 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107305514480 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-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=3.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.08D-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=6.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.63D-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 -0.032834513 -0.007965401 -0.007421084 2 6 0.004061792 -0.010428280 -0.005168199 3 6 0.003988807 0.010471328 -0.005160448 4 6 -0.032918452 0.007704349 -0.007435668 5 6 0.029529851 -0.016139545 0.012088837 6 6 0.029399070 0.016360554 0.012075278 7 1 -0.000480051 -0.000406666 -0.000358566 8 1 0.001037646 0.000456178 0.001251794 9 1 0.001047186 -0.000446917 0.001255666 10 1 -0.000480241 0.000403229 -0.000356580 11 1 -0.001767466 0.000641918 -0.000962038 12 1 -0.001756764 -0.000653636 -0.000960456 13 1 0.002339712 -0.000860877 0.001114982 14 1 0.002342975 0.000881348 0.001115699 15 1 -0.001753570 0.000626454 -0.000539302 16 1 -0.001755982 -0.000644036 -0.000539914 ------------------------------------------------------------------- Cartesian Forces: Max 0.032918452 RMS 0.010501637 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 = 0.000013447 at pt 17 Maximum DWI gradient std dev = 0.010528903 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 0.52277 # 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 0.295069 1.398052 0.501695 2 6 0 1.236755 0.693108 -0.288608 3 6 0 1.242520 -0.683270 -0.288813 4 6 0 0.307259 -1.396288 0.501643 5 6 0 -1.433215 -0.720742 -0.230655 6 6 0 -1.438571 0.709953 -0.230390 7 1 0 0.217887 2.473417 0.397724 8 1 0 1.833162 1.238931 -1.017748 9 1 0 1.843284 -1.223833 -1.018318 10 1 0 0.238345 -2.472104 0.397110 11 1 0 -2.038918 -1.245036 0.499760 12 1 0 -2.049046 1.229163 0.499796 13 1 0 0.084805 -1.054404 1.509603 14 1 0 0.075857 1.054224 1.509777 15 1 0 -1.346889 -1.238338 -1.179817 16 1 0 -1.356741 1.228297 -1.179625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417144 0.000000 3 C 2.419600 1.376390 0.000000 4 C 2.794366 2.419512 1.417013 0.000000 5 C 2.830652 3.021766 2.676628 2.005460 0.000000 6 C 2.003730 2.676012 3.022040 2.831968 1.430705 7 H 1.083133 2.163017 3.389082 3.872131 3.650157 8 H 2.167892 1.088700 2.138939 3.403132 3.889608 9 H 3.403188 2.138929 1.088717 2.167809 3.407192 10 H 3.871984 3.389041 2.163050 1.083077 2.501094 11 H 3.526104 3.886896 3.421295 2.351048 1.084097 12 H 2.350192 3.421319 3.887635 3.527771 2.171391 13 H 2.659817 2.759411 2.170792 1.087361 2.333284 14 H 1.087427 2.170778 2.759513 2.659867 2.908076 15 H 3.531864 3.346634 2.794106 2.363993 1.084558 16 H 2.363077 2.794022 3.347206 3.533271 2.169135 6 7 8 9 10 6 C 0.000000 7 H 2.499637 0.000000 8 H 3.406462 2.477222 0.000000 9 H 3.889850 4.279807 2.462785 0.000000 10 H 3.651204 4.945563 4.279841 2.477387 0.000000 11 H 2.171524 4.350916 4.844164 4.168514 2.588854 12 H 1.084173 2.587967 4.168282 4.844801 4.352250 13 H 2.908815 3.701284 3.834532 3.084045 1.808615 14 H 2.332422 1.808574 3.083929 3.834658 3.701273 15 H 2.169252 4.326001 4.034334 3.194292 2.553791 16 H 1.084631 2.553000 3.194025 4.034740 4.327050 11 12 13 14 15 11 H 0.000000 12 H 2.474219 0.000000 13 H 2.359306 3.284465 0.000000 14 H 3.283140 2.359212 2.108647 0.000000 15 H 1.816570 3.066380 3.052304 3.809720 0.000000 16 H 3.066443 1.816519 3.810607 3.052134 2.466655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4374017 3.9730521 2.5036790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275956969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000156 -0.000001 0.000165 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100386112523 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.38D-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=2.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.86D-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 -0.046201034 -0.011585098 -0.011346223 2 6 0.005014279 -0.012384688 -0.006888097 3 6 0.004925043 0.012436520 -0.006876189 4 6 -0.046309021 0.011224761 -0.011354556 5 6 0.042030518 -0.021778065 0.017452209 6 6 0.041858758 0.022091334 0.017449654 7 1 -0.000720619 -0.000572530 -0.000530072 8 1 0.001581095 0.000720759 0.001895569 9 1 0.001593201 -0.000707278 0.001899236 10 1 -0.000727122 0.000567453 -0.000530915 11 1 -0.002380318 0.000968945 -0.001337440 12 1 -0.002367371 -0.000988185 -0.001338986 13 1 0.003164985 -0.001222182 0.001416137 14 1 0.003162055 0.001249832 0.001416235 15 1 -0.002314037 0.000952330 -0.000663147 16 1 -0.002310412 -0.000973909 -0.000663417 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309021 RMS 0.014728095 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 = 0.000021108 at pt 28 Maximum DWI gradient std dev = 0.006510804 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 0.78415 # 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 0.277612 1.393615 0.497212 2 6 0 1.238515 0.688766 -0.291138 3 6 0 1.244248 -0.678909 -0.291338 4 6 0 0.289760 -1.391986 0.497157 5 6 0 -1.417220 -0.728757 -0.223969 6 6 0 -1.422641 0.718086 -0.223703 7 1 0 0.214416 2.470851 0.395229 8 1 0 1.840531 1.242359 -1.008967 9 1 0 1.850708 -1.227198 -1.009522 10 1 0 0.234839 -2.469561 0.394608 11 1 0 -2.049406 -1.240660 0.494029 12 1 0 -2.059478 1.224700 0.494057 13 1 0 0.098554 -1.059774 1.515863 14 1 0 0.089585 1.059714 1.516035 15 1 0 -1.356812 -1.234011 -1.182761 16 1 0 -1.366640 1.223879 -1.182568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428860 0.000000 3 C 2.418997 1.367686 0.000000 4 C 2.785627 2.418899 1.428724 0.000000 5 C 2.810164 3.011114 2.662788 1.968166 0.000000 6 C 1.966448 2.662171 3.011389 2.811470 1.446853 7 H 1.083897 2.166958 3.384215 3.864916 3.644603 8 H 2.175814 1.088194 2.135840 3.407796 3.887732 9 H 3.407864 2.135831 1.088211 2.175728 3.397777 10 H 3.864774 3.384175 2.166995 1.083836 2.478373 11 H 3.514886 3.892247 3.432277 2.344058 1.084999 12 H 2.343189 3.432275 3.892966 3.516529 2.178084 13 H 2.662485 2.760825 2.173396 1.088433 2.331128 14 H 1.088505 2.173365 2.760915 2.662521 2.914910 15 H 3.521089 3.350788 2.805047 2.357600 1.085456 16 H 2.356701 2.804964 3.351362 3.522483 2.175835 6 7 8 9 10 6 C 0.000000 7 H 2.476936 0.000000 8 H 3.397026 2.474916 0.000000 9 H 3.887988 4.280928 2.469578 0.000000 10 H 3.645633 4.940454 4.280960 2.475092 0.000000 11 H 2.178224 4.348558 4.853451 4.179920 2.595738 12 H 1.085081 2.594851 4.179649 4.854082 4.349867 13 H 2.915632 3.706016 3.835240 3.078253 1.806457 14 H 2.330284 1.806404 3.078117 3.835357 3.706006 15 H 2.175962 4.322593 4.047915 3.212201 2.558911 16 H 1.085534 2.558148 3.211919 4.048339 4.323623 11 12 13 14 15 11 H 0.000000 12 H 2.465380 0.000000 13 H 2.385497 3.304544 0.000000 14 H 3.303256 2.385400 2.119507 0.000000 15 H 1.814209 3.057895 3.070997 3.825799 0.000000 16 H 3.057956 1.814138 3.826669 3.070830 2.457909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500710 4.0103427 2.5190410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4352761433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916100538000E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.19D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.90D-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 -0.054729848 -0.014435571 -0.014765487 2 6 0.004837844 -0.011819873 -0.007534415 3 6 0.004755934 0.011872223 -0.007521682 4 6 -0.054871209 0.014015977 -0.014772966 5 6 0.050604014 -0.024282836 0.021340586 6 6 0.050404510 0.024653460 0.021339260 7 1 -0.000990993 -0.000721668 -0.000698721 8 1 0.001970595 0.000934731 0.002426375 9 1 0.001984605 -0.000918093 0.002429988 10 1 -0.001001848 0.000715282 -0.000701081 11 1 -0.002538867 0.001260518 -0.001560138 12 1 -0.002523757 -0.001281812 -0.001562245 13 1 0.003500614 -0.001443428 0.001366508 14 1 0.003492997 0.001473771 0.001365088 15 1 -0.002451518 0.001240368 -0.000575910 16 1 -0.002443071 -0.001263049 -0.000575160 ------------------------------------------------------------------- Cartesian Forces: Max 0.054871209 RMS 0.017435241 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 = 0.000018850 at pt 45 Maximum DWI gradient std dev = 0.004534785 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 1.04552 # 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 0.260117 1.388894 0.492255 2 6 0 1.239883 0.685351 -0.293444 3 6 0 1.245594 -0.675478 -0.293640 4 6 0 0.272216 -1.387398 0.492197 5 6 0 -1.400893 -0.736244 -0.217034 6 6 0 -1.406377 0.725692 -0.216770 7 1 0 0.210308 2.468042 0.392396 8 1 0 1.848219 1.246088 -0.999440 9 1 0 1.858450 -1.230863 -0.999982 10 1 0 0.230686 -2.466777 0.391765 11 1 0 -2.058617 -1.235795 0.488371 12 1 0 -2.068633 1.219758 0.488391 13 1 0 0.111270 -1.065135 1.520747 14 1 0 0.102268 1.065185 1.520912 15 1 0 -1.365511 -1.229202 -1.184758 16 1 0 -1.375302 1.218988 -1.184561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439527 0.000000 3 C 2.418765 1.360841 0.000000 4 C 2.776318 2.418656 1.439386 0.000000 5 C 2.788953 3.000079 2.648293 1.930364 0.000000 6 C 1.928667 2.647678 3.000356 2.790244 1.461946 7 H 1.084902 2.169882 3.379968 3.857228 3.637970 8 H 2.183487 1.087625 2.133946 3.412332 3.885683 9 H 3.412413 2.133939 1.087641 2.183400 3.388358 10 H 3.857093 3.379927 2.169924 1.084837 2.455083 11 H 3.502219 3.896427 3.441411 2.335762 1.086162 12 H 2.334887 3.441386 3.897126 3.503834 2.183906 13 H 2.664997 2.762111 2.174976 1.089804 2.326949 14 H 1.089880 2.174932 2.762191 2.665014 2.919777 15 H 3.508484 3.353808 2.813995 2.349330 1.086622 16 H 2.348441 2.813904 3.354376 3.509855 2.181673 6 7 8 9 10 6 C 0.000000 7 H 2.453678 0.000000 8 H 3.387592 2.472475 0.000000 9 H 3.885952 4.282170 2.476972 0.000000 10 H 3.638976 4.934861 4.282200 2.472662 0.000000 11 H 2.184049 4.344611 4.861759 4.190302 2.601069 12 H 1.086249 2.600192 4.189996 4.862383 4.345888 13 H 2.920493 3.710299 3.835372 3.071510 1.803735 14 H 2.326114 1.803670 3.071358 3.835480 3.710286 15 H 2.181806 4.317433 4.060722 3.229251 2.562198 16 H 1.086704 2.561462 3.228947 4.061157 4.318434 11 12 13 14 15 11 H 0.000000 12 H 2.455573 0.000000 13 H 2.409012 3.322419 0.000000 14 H 3.321156 2.408901 2.130339 0.000000 15 H 1.811022 3.048149 3.086674 3.839171 0.000000 16 H 3.048209 1.810932 3.840027 3.086495 2.448210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4645304 4.0503660 2.5350262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5679288289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817294985420E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=6.88D-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=2.47D-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=3.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059427136 -0.016542670 -0.017606376 2 6 0.003943349 -0.010005942 -0.007438924 3 6 0.003878399 0.010052551 -0.007425834 4 6 -0.059605241 0.016097257 -0.017617614 5 6 0.055945891 -0.024518998 0.023966190 6 6 0.055728089 0.024918990 0.023960912 7 1 -0.001270820 -0.000846957 -0.000860743 8 1 0.002214104 0.001093747 0.002843384 9 1 0.002229414 -0.001075143 0.002847064 10 1 -0.001284971 0.000839178 -0.000864069 11 1 -0.002368815 0.001488579 -0.001639275 12 1 -0.002351942 -0.001509009 -0.001641303 13 1 0.003464215 -0.001542693 0.001103703 14 1 0.003453267 0.001572417 0.001101307 15 1 -0.002279978 0.001466436 -0.000364865 16 1 -0.002267827 -0.001487743 -0.000363558 ------------------------------------------------------------------- Cartesian Forces: Max 0.059605241 RMS 0.018977921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014022 at pt 45 Maximum DWI gradient std dev = 0.003307011 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 1.30689 # 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 0.242638 1.383917 0.486833 2 6 0 1.240858 0.682726 -0.295527 3 6 0 1.246552 -0.672841 -0.295719 4 6 0 0.254681 -1.382551 0.486771 5 6 0 -1.384282 -0.743174 -0.209868 6 6 0 -1.389831 0.732738 -0.209606 7 1 0 0.205483 2.464997 0.389179 8 1 0 1.856120 1.250076 -0.989170 9 1 0 1.866405 -1.234784 -0.989699 10 1 0 0.225808 -2.463762 0.388535 11 1 0 -2.066358 -1.230514 0.482931 12 1 0 -2.076314 1.214408 0.482945 13 1 0 0.122735 -1.070399 1.524228 14 1 0 0.113692 1.070546 1.524383 15 1 0 -1.372795 -1.223974 -1.185790 16 1 0 -1.382542 1.213691 -1.185588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449206 0.000000 3 C 2.418778 1.355579 0.000000 4 C 2.766495 2.418657 1.449064 0.000000 5 C 2.767089 2.988626 2.633174 1.892171 0.000000 6 C 1.890507 2.632567 2.988910 2.768359 1.475923 7 H 1.086117 2.171938 3.376232 3.849100 3.630230 8 H 2.190849 1.087002 2.133086 3.416684 3.883370 9 H 3.416777 2.133080 1.087017 2.190765 3.378873 10 H 3.848971 3.376189 2.171985 1.086048 2.431234 11 H 3.488084 3.899251 3.448574 2.326016 1.087520 12 H 2.325143 3.448526 3.899932 3.489663 2.188841 13 H 2.667252 2.763178 2.175597 1.091405 2.320617 14 H 1.091485 2.175541 2.763249 2.667247 2.922522 15 H 3.494051 3.355481 2.820807 2.339078 1.087991 16 H 2.338200 2.820702 3.356040 3.495391 2.186631 6 7 8 9 10 6 C 0.000000 7 H 2.429875 0.000000 8 H 3.378099 2.469915 0.000000 9 H 3.883653 4.283497 2.484881 0.000000 10 H 3.631208 4.928801 4.283524 2.470116 0.000000 11 H 2.188985 4.338992 4.868905 4.199438 2.604579 12 H 1.087609 2.603721 4.199099 4.869523 4.340232 13 H 2.923241 3.714055 3.834891 3.063859 1.800523 14 H 2.319788 1.800447 3.063696 3.834992 3.714035 15 H 2.186766 4.310452 4.072527 3.245148 2.563417 16 H 1.088076 2.562710 3.244817 4.072967 4.311417 11 12 13 14 15 11 H 0.000000 12 H 2.444942 0.000000 13 H 2.429416 3.337728 0.000000 14 H 3.336483 2.429283 2.140964 0.000000 15 H 1.807126 3.037322 3.099095 3.849611 0.000000 16 H 3.037384 1.807021 3.850458 3.098895 2.437684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809607 4.0932204 2.5517006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7272840176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712813809103E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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= 31 RMS=3.98D-08 Max=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.29D-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 -0.061363467 -0.017925013 -0.019815940 2 6 0.002730191 -0.007908733 -0.006943409 3 6 0.002683116 0.007946594 -0.006929948 4 6 -0.061578863 0.017477996 -0.019834790 5 6 0.058804074 -0.023408004 0.025582385 6 6 0.058572811 0.023816062 0.025569476 7 1 -0.001534358 -0.000939665 -0.001009684 8 1 0.002341846 0.001201574 0.003163729 9 1 0.002357883 -0.001181999 0.003167595 10 1 -0.001550997 0.000930652 -0.001013662 11 1 -0.002006711 0.001646869 -0.001605046 12 1 -0.001988861 -0.001664858 -0.001606738 13 1 0.003190609 -0.001554195 0.000746521 14 1 0.003177657 0.001581278 0.000743832 15 1 -0.001924777 0.001626663 -0.000107845 16 1 -0.001910152 -0.001645222 -0.000106477 ------------------------------------------------------------------- Cartesian Forces: Max 0.061578863 RMS 0.019695136 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 = 0.000010201 at pt 45 Maximum DWI gradient std dev = 0.002477755 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 1.56826 # 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 0.225225 1.378733 0.480972 2 6 0 1.241453 0.680735 -0.297400 3 6 0 1.247136 -0.670841 -0.297588 4 6 0 0.237201 -1.377492 0.480904 5 6 0 -1.367444 -0.749547 -0.202492 6 6 0 -1.373060 0.739227 -0.202236 7 1 0 0.199913 2.461749 0.385544 8 1 0 1.864159 1.254282 -0.978145 9 1 0 1.874498 -1.238924 -0.978661 10 1 0 0.220179 -2.460545 0.384886 11 1 0 -2.072545 -1.224892 0.477834 12 1 0 -2.082441 1.208730 0.477843 13 1 0 0.132827 -1.075514 1.526359 14 1 0 0.123740 1.075748 1.526505 15 1 0 -1.378578 -1.218390 -1.185908 16 1 0 -1.388274 1.208050 -1.185701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458008 0.000000 3 C 2.418928 1.351587 0.000000 4 C 2.756251 2.418796 1.457866 0.000000 5 C 2.744685 2.976753 2.617492 1.853707 0.000000 6 C 1.852095 2.616898 2.977047 2.745928 1.488785 7 H 1.087506 2.173299 3.372901 3.840606 3.621439 8 H 2.197866 1.086339 2.133066 3.420825 3.880751 9 H 3.420930 2.133061 1.086352 2.197788 3.369290 10 H 3.840484 3.372856 2.173351 1.087434 2.406881 11 H 3.472553 3.900639 3.453771 2.314784 1.089020 12 H 2.313921 3.453701 3.901302 3.474089 2.192926 13 H 2.669214 2.763975 2.175369 1.093189 2.312141 14 H 1.093270 2.175304 2.764038 2.669183 2.923143 15 H 3.477890 3.355695 2.825473 2.326869 1.089515 16 H 2.326008 2.825351 3.356242 3.479191 2.190735 6 7 8 9 10 6 C 0.000000 7 H 2.405579 0.000000 8 H 3.368516 2.467253 0.000000 9 H 3.881050 4.284888 2.493227 0.000000 10 H 3.622384 4.922336 4.284911 2.467467 0.000000 11 H 2.193066 4.331733 4.874814 4.207223 2.606158 12 H 1.089110 2.605325 4.206855 4.875426 4.332930 13 H 2.923871 3.717282 3.833797 3.055363 1.796915 14 H 2.311320 1.796829 3.055193 3.833890 3.717252 15 H 2.190868 4.301688 4.083211 3.259736 2.562493 16 H 1.089602 2.561818 3.259377 4.083654 4.302610 11 12 13 14 15 11 H 0.000000 12 H 2.433642 0.000000 13 H 2.446504 3.350309 0.000000 14 H 3.349077 2.446347 2.151281 0.000000 15 H 1.802684 3.025623 3.108239 3.857099 0.000000 16 H 3.025688 1.802567 3.857938 3.108015 2.426459 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993993 4.1388625 2.5690642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9135134507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606458342961E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=2.58D-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=1.58D-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 -0.061231904 -0.018602484 -0.021362042 2 6 0.001446562 -0.005998687 -0.006261160 3 6 0.001414123 0.006026947 -0.006247265 4 6 -0.061483332 0.018171898 -0.021391675 5 6 0.059671859 -0.021542061 0.026354164 6 6 0.059429204 0.021941366 0.026330943 7 1 -0.001760565 -0.000994528 -0.001140916 8 1 0.002381142 0.001263618 0.003402399 9 1 0.002397351 -0.001243869 0.003406562 10 1 -0.001779013 0.000984617 -0.001145371 11 1 -0.001554003 0.001738233 -0.001487537 12 1 -0.001536094 -0.001753136 -0.001488818 13 1 0.002783035 -0.001508525 0.000371604 14 1 0.002769295 0.001531918 0.000369259 15 1 -0.001481779 0.001725787 0.000144426 16 1 -0.001465881 -0.001741093 0.000145427 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483332 RMS 0.019787874 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= -0.0038888287 Current lowest Hessian eigenvalue = 0.0003125321 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007944 at pt 45 Maximum DWI gradient std dev = 0.001968619 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 1.82964 # 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 0.207918 1.373399 0.474707 2 6 0 1.241692 0.679230 -0.299082 3 6 0 1.247367 -0.669329 -0.299266 4 6 0 0.219819 -1.372276 0.474628 5 6 0 -1.350436 -0.755385 -0.194929 6 6 0 -1.356122 0.745176 -0.194681 7 1 0 0.193604 2.458343 0.381460 8 1 0 1.872297 1.258675 -0.966325 9 1 0 1.882691 -1.243250 -0.966826 10 1 0 0.213804 -2.457174 0.380786 11 1 0 -2.077182 -1.218997 0.473176 12 1 0 -2.087019 1.202787 0.473181 13 1 0 0.141513 -1.080472 1.527242 14 1 0 0.132380 1.080778 1.527381 15 1 0 -1.382857 -1.212496 -1.185197 16 1 0 -1.392498 1.202109 -1.184988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466051 0.000000 3 C 2.419137 1.348572 0.000000 4 C 2.745701 2.418994 1.465913 0.000000 5 C 2.721874 2.964472 2.601320 1.815092 0.000000 6 C 1.813551 2.600747 2.964780 2.723081 1.500572 7 H 1.089038 2.174136 3.369887 3.831841 3.611693 8 H 2.204515 1.085648 2.133707 3.424753 3.877821 9 H 3.424870 2.133704 1.085660 2.204446 3.359605 10 H 3.831728 3.369837 2.174192 1.088965 2.382095 11 H 3.455749 3.900587 3.457084 2.302110 1.090625 12 H 2.301272 3.456996 3.901234 3.457233 2.196217 13 H 2.670902 2.764490 2.174416 1.095115 2.301623 14 H 1.095197 2.174346 2.764546 2.670844 2.921745 15 H 3.460158 3.354412 2.828069 2.312815 1.091160 16 H 2.311982 2.827930 3.354947 3.461408 2.194030 6 7 8 9 10 6 C 0.000000 7 H 2.380867 0.000000 8 H 3.358840 2.464495 0.000000 9 H 3.878139 4.286337 2.501947 0.000000 10 H 3.612600 4.915558 4.286354 2.464721 0.000000 11 H 2.196347 4.322928 4.879488 4.213644 2.605808 12 H 1.090715 2.605009 4.213251 4.880095 4.324077 13 H 2.922485 3.720045 3.832113 3.046075 1.793013 14 H 2.300818 1.792922 3.045903 3.832201 3.720002 15 H 2.194155 4.291235 4.092751 3.272986 2.559463 16 H 1.091246 2.558828 3.272598 4.093195 4.292109 11 12 13 14 15 11 H 0.000000 12 H 2.421805 0.000000 13 H 2.460255 3.360160 0.000000 14 H 3.358940 2.460073 2.161269 0.000000 15 H 1.797869 3.013246 3.114235 3.861751 0.000000 16 H 3.013313 1.797744 3.862584 3.113988 2.414624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197829 4.1871700 2.5870710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1257972437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000162 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501183265411E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-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 -0.059407234 -0.018589066 -0.022218498 2 6 0.000228249 -0.004431432 -0.005504704 3 6 0.000205833 0.004450480 -0.005490379 4 6 -0.059691753 0.018189278 -0.022261349 5 6 0.058817046 -0.019243131 0.026365174 6 6 0.058564277 0.019619524 0.026329882 7 1 -0.001933878 -0.001008355 -0.001251414 8 1 0.002352562 0.001284959 0.003568147 9 1 0.002368403 -0.001265683 0.003572698 10 1 -0.001953515 0.000997993 -0.001256236 11 1 -0.001080066 0.001768594 -0.001312210 12 1 -0.001062990 -0.001780400 -0.001313117 13 1 0.002314099 -0.001429607 0.000024742 14 1 0.002300624 0.001448928 0.000023269 15 1 -0.001018874 0.001770988 0.000361873 16 1 -0.001002784 -0.001783070 0.000362120 ------------------------------------------------------------------- Cartesian Forces: Max 0.059691753 RMS 0.019353526 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 = 0.000006803 at pt 67 Maximum DWI gradient std dev = 0.001661655 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 2.09103 # 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 0.190757 1.367975 0.468068 2 6 0 1.241595 0.678089 -0.300595 3 6 0 1.247264 -0.668183 -0.300775 4 6 0 0.202568 -1.366966 0.467974 5 6 0 -1.333307 -0.760710 -0.187199 6 6 0 -1.339069 0.750607 -0.186963 7 1 0 0.186567 2.454835 0.376879 8 1 0 1.880535 1.263241 -0.953623 9 1 0 1.890985 -1.247749 -0.954108 10 1 0 0.206697 -2.453702 0.376187 11 1 0 -2.080332 -1.212872 0.469028 12 1 0 -2.090112 1.196625 0.469030 13 1 0 0.148826 -1.085304 1.526997 14 1 0 0.139647 1.085672 1.527132 15 1 0 -1.385687 -1.206308 -1.183760 16 1 0 -1.395274 1.195883 -1.183552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473448 0.000000 3 C 2.419353 1.346284 0.000000 4 C 2.734967 2.419199 1.473316 0.000000 5 C 2.698786 2.951799 2.584726 1.776431 0.000000 6 C 1.774986 2.584183 2.952125 2.699945 1.511328 7 H 1.090686 2.174599 3.367126 3.822919 3.601100 8 H 2.210775 1.084939 2.134863 3.428483 3.874604 9 H 3.428611 2.134862 1.084950 2.210719 3.349837 10 H 3.822815 3.367070 2.174657 1.090613 2.356955 11 H 3.437822 3.899135 3.458639 2.288095 1.092306 12 H 2.287296 3.458537 3.899768 3.439241 2.198761 13 H 2.672390 2.764741 2.172857 1.097156 2.289224 14 H 1.097235 2.172787 2.764791 2.672303 2.918501 15 H 3.441024 3.351648 2.828723 2.297083 1.092903 16 H 2.296291 2.828569 3.352170 3.442213 2.196546 6 7 8 9 10 6 C 0.000000 7 H 2.355817 0.000000 8 H 3.349091 2.461637 0.000000 9 H 3.874944 4.287854 2.511012 0.000000 10 H 3.601962 4.908578 4.287866 2.461876 0.000000 11 H 2.198874 4.312702 4.882985 4.218755 2.603609 12 H 1.092393 2.602854 4.218343 4.883586 4.313796 13 H 2.919257 3.722469 3.829877 3.036015 1.788917 14 H 2.288447 1.788824 3.035847 3.829959 3.722410 15 H 2.196656 4.279199 4.101200 3.284971 2.554431 16 H 1.092986 2.553845 3.284558 4.101643 4.280020 11 12 13 14 15 11 H 0.000000 12 H 2.409517 0.000000 13 H 2.470772 3.367393 0.000000 14 H 3.366184 2.470570 2.170995 0.000000 15 H 1.792843 3.000336 3.117303 3.863775 0.000000 16 H 3.000405 1.792715 3.864600 3.117040 2.402210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419938 4.2379957 2.6056492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3628367310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399578941169E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.89D-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 -0.056053060 -0.017882876 -0.022351627 2 6 -0.000850242 -0.003211688 -0.004727258 3 6 -0.000867306 0.003222643 -0.004712615 4 6 -0.056365460 0.017526046 -0.022409133 5 6 0.056344689 -0.016665721 0.025639807 6 6 0.056084047 0.017006802 0.025591757 7 1 -0.002042716 -0.000978848 -0.001339076 8 1 0.002270579 0.001269032 0.003663744 9 1 0.002285511 -0.001250771 0.003668746 10 1 -0.002062929 0.000968539 -0.001344172 11 1 -0.000631552 0.001744020 -0.001099481 12 1 -0.000616098 -0.001753141 -0.001100103 13 1 0.001834151 -0.001335513 -0.000267403 14 1 0.001821807 0.001350836 -0.000267620 15 1 -0.000583401 0.001768757 0.000527577 16 1 -0.000568022 -0.001778116 0.000526857 ------------------------------------------------------------------- Cartesian Forces: Max 0.056365460 RMS 0.018425267 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 = 0.000006517 at pt 29 Maximum DWI gradient std dev = 0.001489894 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 2.35242 # 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 0.173776 1.362534 0.461076 2 6 0 1.241179 0.677214 -0.301959 3 6 0 1.246842 -0.667306 -0.302134 4 6 0 0.185485 -1.361629 0.460961 5 6 0 -1.316102 -0.765532 -0.179314 6 6 0 -1.321948 0.755531 -0.179094 7 1 0 0.178803 2.451289 0.371718 8 1 0 1.888922 1.267982 -0.939886 9 1 0 1.899426 -1.252424 -0.940351 10 1 0 0.198857 -2.450194 0.371007 11 1 0 -2.082086 -1.206534 0.465447 12 1 0 -2.091812 1.190254 0.465446 13 1 0 0.154843 -1.090094 1.525745 14 1 0 0.145622 1.090512 1.525881 15 1 0 -1.387166 -1.199806 -1.181705 16 1 0 -1.396697 1.189349 -1.181500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480282 0.000000 3 C 2.419547 1.344531 0.000000 4 C 2.724187 2.419383 1.480161 0.000000 5 C 2.675537 2.938749 2.567765 1.737829 0.000000 6 C 1.736508 2.567265 2.939096 2.676638 1.521074 7 H 1.092428 2.174816 3.364583 3.813968 3.589752 8 H 2.216610 1.084219 2.136430 3.432043 3.871154 9 H 3.432181 2.136430 1.084228 2.216573 3.340040 10 H 3.813874 3.364520 2.174876 1.092358 2.331532 11 H 3.418924 3.896345 3.458570 2.272874 1.094042 12 H 2.272133 3.458460 3.896963 3.420265 2.200577 13 H 2.673810 2.764779 2.170796 1.099288 2.275136 14 H 1.099363 2.170728 2.764823 2.673694 2.913628 15 H 3.420650 3.347439 2.827578 2.279862 1.094729 16 H 2.279130 2.827413 3.347948 3.421764 2.198280 6 7 8 9 10 6 C 0.000000 7 H 2.330503 0.000000 8 H 3.339326 2.458664 0.000000 9 H 3.871517 4.289471 2.520428 0.000000 10 H 3.590562 4.901524 4.289475 2.458913 0.000000 11 H 2.200668 4.301171 4.885396 4.222655 2.599675 12 H 1.094124 2.598978 4.222232 4.885993 4.302203 13 H 2.914399 3.724748 3.827126 3.025153 1.784721 14 H 2.274404 1.784631 3.024996 3.827203 3.724670 15 H 2.198368 4.265662 4.108675 3.295862 2.547519 16 H 1.094807 2.546994 3.295430 4.109117 4.266421 11 12 13 14 15 11 H 0.000000 12 H 2.396808 0.000000 13 H 2.478234 3.372192 0.000000 14 H 3.370997 2.478020 2.180626 0.000000 15 H 1.787754 2.986974 3.117709 3.863420 0.000000 16 H 2.987047 1.787629 3.864235 3.117440 2.389174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658889 4.2911997 2.6247106 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6231785786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304167560776E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051198075 -0.016461679 -0.021714117 2 6 -0.001742087 -0.002286494 -0.003948866 3 6 -0.001757962 0.002290947 -0.003934160 4 6 -0.051529642 0.016158402 -0.021786186 5 6 0.052243947 -0.013869216 0.024160315 6 6 0.051980414 0.014163772 0.024100364 7 1 -0.002077567 -0.000903787 -0.001402143 8 1 0.002144831 0.001216887 0.003686187 9 1 0.002158285 -0.001200104 0.003691667 10 1 -0.002097694 0.000894034 -0.001407414 11 1 -0.000240392 0.001668819 -0.000865144 12 1 -0.000227187 -0.001675928 -0.000865586 13 1 0.001378484 -0.001239856 -0.000489512 14 1 0.001367930 0.001251565 -0.000488261 15 1 -0.000208631 0.001723095 0.000632320 16 1 -0.000194654 -0.001730456 0.000630534 ------------------------------------------------------------------- Cartesian Forces: Max 0.052243947 RMS 0.016996582 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 = 0.000006759 at pt 29 Maximum DWI gradient std dev = 0.001432244 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.61382 # 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 0.157021 1.357161 0.453736 2 6 0 1.240446 0.676531 -0.303188 3 6 0 1.246103 -0.666623 -0.303359 4 6 0 0.168614 -1.356350 0.453594 5 6 0 -1.298867 -0.769840 -0.171277 6 6 0 -1.304804 0.759932 -0.171080 7 1 0 0.170276 2.447786 0.365826 8 1 0 1.897578 1.272923 -0.924843 9 1 0 1.908134 -1.257299 -0.925284 10 1 0 0.190249 -2.446729 0.365093 11 1 0 -2.082546 -1.199960 0.462487 12 1 0 -2.092223 1.183653 0.462484 13 1 0 0.159680 -1.094994 1.523591 14 1 0 0.150420 1.095454 1.523734 15 1 0 -1.387408 -1.192918 -1.179128 16 1 0 -1.396886 1.182434 -1.178933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486607 0.000000 3 C 2.419709 1.343166 0.000000 4 C 2.713536 2.419535 1.486501 0.000000 5 C 2.652241 2.925321 2.550485 1.699399 0.000000 6 C 1.698237 2.550040 2.925694 2.653267 1.529783 7 H 1.094243 2.174899 3.362254 3.805149 3.577706 8 H 2.221961 1.083494 2.138340 3.435474 3.867558 9 H 3.435621 2.138343 1.083501 2.221947 3.330315 10 H 3.805068 3.362183 2.174957 1.094179 2.305887 11 H 3.399207 3.892268 3.457004 2.256603 1.095816 12 H 2.255943 3.456893 3.892873 3.400453 2.201636 13 H 2.675380 2.764684 2.168309 1.101490 2.259571 14 H 1.101558 2.168248 2.764725 2.675234 2.907373 15 H 3.399178 3.341815 2.824773 2.261348 1.096630 16 H 2.260700 2.824604 3.342310 3.400200 2.199171 6 7 8 9 10 6 C 0.000000 7 H 2.304991 0.000000 8 H 3.329649 2.455544 0.000000 9 H 3.867947 4.291243 2.530244 0.000000 10 H 3.578455 4.894557 4.291238 2.455799 0.000000 11 H 2.201696 4.288427 4.886841 4.225485 2.594130 12 H 1.095889 2.593507 4.225062 4.887433 4.289387 13 H 2.908156 3.727174 3.823891 3.013374 1.780517 14 H 2.258904 1.780434 3.013235 3.823963 3.727077 15 H 2.199229 4.250646 4.115358 3.305931 2.538831 16 H 1.096701 2.538384 3.305487 4.115798 4.251334 11 12 13 14 15 11 H 0.000000 12 H 2.383633 0.000000 13 H 2.482848 3.374796 0.000000 14 H 3.373619 2.482635 2.190468 0.000000 15 H 1.782741 2.973170 3.115728 3.860962 0.000000 16 H 2.973246 1.782622 3.861762 3.115466 2.375371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5913133 4.3466686 2.6441482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9053724336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217581515288E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.83D-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 -0.044787588 -0.014283597 -0.020244733 2 6 -0.002406575 -0.001589099 -0.003169854 3 6 -0.002424728 0.001589056 -0.003155497 4 6 -0.045124226 0.014042784 -0.020328923 5 6 0.046420805 -0.010865417 0.021878935 6 6 0.046164116 0.011103566 0.021810202 7 1 -0.002028831 -0.000780644 -0.001438644 8 1 0.001980684 0.001126113 0.003625813 9 1 0.001992048 -0.001111219 0.003631733 10 1 -0.002048088 0.000771918 -0.001443940 11 1 0.000070518 0.001544155 -0.000621274 12 1 0.000081058 -0.001550072 -0.000621641 13 1 0.000972529 -0.001153150 -0.000632315 14 1 0.000964172 0.001161832 -0.000629587 15 1 0.000080995 0.001633957 0.000671249 16 1 0.000093109 -0.001640181 0.000668475 ------------------------------------------------------------------- Cartesian Forces: Max 0.046420805 RMS 0.015036426 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 = 0.000007293 at pt 19 Maximum DWI gradient std dev = 0.001510626 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.87521 # 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 0.140562 1.351987 0.446023 2 6 0 1.239383 0.675988 -0.304291 3 6 0 1.245033 -0.666080 -0.304455 4 6 0 0.152021 -1.351260 0.445845 5 6 0 -1.281660 -0.773574 -0.163078 6 6 0 -1.287696 0.763748 -0.162910 7 1 0 0.160885 2.444442 0.358912 8 1 0 1.906735 1.278115 -0.908014 9 1 0 1.917340 -1.262423 -0.908427 10 1 0 0.180769 -2.443424 0.358154 11 1 0 -2.081809 -1.193087 0.460232 12 1 0 -2.091443 1.176751 0.460227 13 1 0 0.163483 -1.100284 1.520611 14 1 0 0.154189 1.100780 1.520768 15 1 0 -1.386545 -1.185504 -1.176118 16 1 0 -1.395971 1.174990 -1.175937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492432 0.000000 3 C 2.419849 1.342081 0.000000 4 C 2.703271 2.419669 1.492346 0.000000 5 C 2.629016 2.911500 2.532927 1.661309 0.000000 6 C 1.660344 2.532552 2.911900 2.629948 1.537334 7 H 1.096111 2.174954 3.360176 3.796708 3.564974 8 H 2.226710 1.082772 2.140567 3.438832 3.863963 9 H 3.438985 2.140571 1.082776 2.226723 3.320861 10 H 3.796640 3.360093 2.175007 1.096056 2.280083 11 H 3.378836 3.886934 3.454035 2.239469 1.097609 12 H 2.238918 3.453933 3.887523 3.379967 2.201823 13 H 2.677479 2.764592 2.165444 1.103740 2.242763 14 H 1.103798 2.165395 2.764630 2.677305 2.900035 15 H 3.376722 3.334777 2.820425 2.241746 1.098606 16 H 2.241208 2.820259 3.335254 3.377631 2.199057 6 7 8 9 10 6 C 0.000000 7 H 2.279346 0.000000 8 H 3.320262 2.452225 0.000000 9 H 3.864379 4.293266 2.540560 0.000000 10 H 3.565649 4.887906 4.293249 2.452482 0.000000 11 H 2.201846 4.274525 4.887475 4.227438 2.587088 12 H 1.097670 2.586560 4.227030 4.888060 4.275398 13 H 2.900824 3.730232 3.820199 3.000421 1.776409 14 H 2.242185 1.776340 3.000308 3.820265 3.730115 15 H 2.199078 4.234072 4.121527 3.315605 2.528404 16 H 1.098666 2.528057 3.315159 4.121963 4.234674 11 12 13 14 15 11 H 0.000000 12 H 2.369857 0.000000 13 H 2.484824 3.375499 0.000000 14 H 3.374352 2.484629 2.201083 0.000000 15 H 1.777945 2.958843 3.111622 3.856701 0.000000 16 H 2.958921 1.777840 3.857478 3.111385 2.360513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180867 4.4043204 2.6638112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2078857441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142662246023E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036729941 -0.011294539 -0.017873772 2 6 -0.002791669 -0.001056328 -0.002375540 3 6 -0.002814689 0.001054281 -0.002362143 4 6 -0.037049649 0.011122555 -0.017964121 5 6 0.038729195 -0.007659342 0.018730131 6 6 0.038496166 0.007833200 0.018658997 7 1 -0.001884089 -0.000606770 -0.001445626 8 1 0.001778802 0.000989064 0.003463154 9 1 0.001787404 -0.000976424 0.003469373 10 1 -0.001901474 0.000599455 -0.001450709 11 1 0.000283170 0.001366413 -0.000377460 12 1 0.000290896 -0.001371981 -0.000377835 13 1 0.000635622 -0.001084028 -0.000689741 14 1 0.000629569 0.001090408 -0.000685779 15 1 0.000265324 0.001495269 0.000642266 16 1 0.000275363 -0.001501232 0.000638805 ------------------------------------------------------------------- Cartesian Forces: Max 0.038729195 RMS 0.012502892 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 = 0.000008004 at pt 19 Maximum DWI gradient std dev = 0.001816405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.13660 # 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 0.124534 1.347257 0.437848 2 6 0 1.237952 0.675548 -0.305249 3 6 0 1.243588 -0.665640 -0.305407 4 6 0 0.135843 -1.346598 0.437625 5 6 0 -1.264593 -0.776582 -0.154681 6 6 0 -1.270736 0.766827 -0.154547 7 1 0 0.150403 2.441467 0.350364 8 1 0 1.916871 1.283633 -0.888497 9 1 0 1.927520 -1.267872 -0.888874 10 1 0 0.170192 -2.440486 0.349577 11 1 0 -2.079955 -1.185785 0.458856 12 1 0 -2.089551 1.169413 0.458848 13 1 0 0.166454 -1.106532 1.516829 14 1 0 0.157131 1.107062 1.517011 15 1 0 -1.384740 -1.177298 -1.172742 16 1 0 -1.394113 1.166747 -1.172582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497693 0.000000 3 C 2.420014 1.341200 0.000000 4 C 2.693879 2.419830 1.497631 0.000000 5 C 2.606042 2.897255 2.515154 1.623874 0.000000 6 C 1.623148 2.514867 2.897680 2.606856 1.543422 7 H 1.098006 2.175100 3.358453 3.789098 3.551496 8 H 2.230630 1.082071 2.143122 3.442205 3.860659 9 H 3.442361 2.143129 1.082072 2.230673 3.312098 10 H 3.789046 3.358359 2.175146 1.097963 2.254209 11 H 3.358051 3.880324 3.449722 2.221727 1.099403 12 H 2.221315 3.449641 3.880892 3.359038 2.200879 13 H 2.680866 2.764758 2.162209 1.106007 2.225019 14 H 1.106051 2.162177 2.764791 2.680667 2.892053 15 H 3.353398 3.326273 2.814635 2.221287 1.100662 16 H 2.220891 2.814482 3.326726 3.354167 2.197596 6 7 8 9 10 6 C 0.000000 7 H 2.253662 0.000000 8 H 3.311587 2.448625 0.000000 9 H 3.861098 4.295702 2.551528 0.000000 10 H 3.552080 4.881993 4.295670 2.448875 0.000000 11 H 2.200861 4.259486 4.887535 4.228826 2.578638 12 H 1.099448 2.578233 4.228452 4.888105 4.260252 13 H 2.892834 3.734863 3.816077 2.985765 1.772547 14 H 2.224561 1.772497 2.985688 3.816133 3.734725 15 H 2.197575 4.215682 4.127664 3.325635 2.516131 16 H 1.100705 2.515911 3.325204 4.128088 4.216177 11 12 13 14 15 11 H 0.000000 12 H 2.355217 0.000000 13 H 2.484339 3.374731 0.000000 14 H 3.373631 2.484185 2.213614 0.000000 15 H 1.773558 2.943789 3.105641 3.851030 0.000000 16 H 2.943871 1.773472 3.851766 3.105451 2.344063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6459160 4.4640636 2.6834095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5283486144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000263 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824548819344E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026973305 -0.007453319 -0.014542821 2 6 -0.002810033 -0.000632975 -0.001533313 3 6 -0.002839190 0.000632074 -0.001521778 4 6 -0.027243415 0.007352098 -0.014628391 5 6 0.029027821 -0.004310901 0.014654255 6 6 0.028844372 0.004416003 0.014591418 7 1 -0.001623900 -0.000381014 -0.001417602 8 1 0.001531942 0.000788897 0.003161089 9 1 0.001537016 -0.000778808 0.003167288 10 1 -0.001638052 0.000375356 -0.001422083 11 1 0.000381529 0.001124678 -0.000142797 12 1 0.000386669 -0.001130558 -0.000143202 13 1 0.000383628 -0.001040272 -0.000658029 14 1 0.000379578 0.001045160 -0.000653439 15 1 0.000323653 0.001291208 0.000546474 16 1 0.000331686 -0.001297628 0.000542930 ------------------------------------------------------------------- Cartesian Forces: Max 0.029027821 RMS 0.009368158 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 = 0.000008687 at pt 19 Maximum DWI gradient std dev = 0.002632179 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39793 # 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 0.109294 1.343580 0.428956 2 6 0 1.236078 0.675188 -0.305955 3 6 0 1.241691 -0.665280 -0.306106 4 6 0 0.120440 -1.342969 0.428678 5 6 0 -1.248008 -0.778505 -0.145997 6 6 0 -1.254256 0.768799 -0.145902 7 1 0 0.138365 2.439366 0.338639 8 1 0 1.929103 1.289529 -0.864384 9 1 0 1.939782 -1.273690 -0.864712 10 1 0 0.158054 -2.438423 0.337819 11 1 0 -2.077035 -1.177847 0.458816 12 1 0 -2.086598 1.161421 0.458804 13 1 0 0.168952 -1.115185 1.512155 14 1 0 0.159601 1.115754 1.512371 15 1 0 -1.382337 -1.167807 -1.169026 16 1 0 -1.391652 1.157198 -1.168893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502160 0.000000 3 C 2.420363 1.340480 0.000000 4 C 2.686572 2.420184 1.502124 0.000000 5 C 2.583812 2.882619 2.497410 1.587930 0.000000 6 C 1.587484 2.497227 2.883054 2.584472 1.547316 7 H 1.099885 2.175500 3.357357 3.783449 3.537173 8 H 2.233238 1.081453 2.146039 3.445768 3.858351 9 H 3.445921 2.146051 1.081451 2.233308 3.305112 10 H 3.783415 3.357254 2.175533 1.099859 2.228546 11 H 3.337442 3.872380 3.444092 2.203876 1.101162 12 H 2.203637 3.444046 3.872910 3.338247 2.198256 13 H 2.687454 2.765812 2.158531 1.108224 2.206943 14 H 1.108252 2.158520 2.765838 2.687237 2.884400 15 H 3.329501 3.316266 2.807613 2.200382 1.102809 16 H 2.200159 2.807483 3.316674 3.330089 2.194059 6 7 8 9 10 6 C 0.000000 7 H 2.228220 0.000000 8 H 3.304716 2.444613 0.000000 9 H 3.858799 4.298830 2.563241 0.000000 10 H 3.537637 4.877828 4.298782 2.444839 0.000000 11 H 2.198199 4.243426 4.887529 4.230335 2.568913 12 H 1.101188 2.568665 4.230022 4.888067 4.244052 13 H 2.885146 3.743382 3.811655 2.968242 1.769220 14 H 2.206634 1.769193 2.968214 3.811694 3.743226 15 H 2.193998 4.194912 4.134844 3.337708 2.501571 16 H 1.102834 2.501511 3.337312 4.135239 4.195267 11 12 13 14 15 11 H 0.000000 12 H 2.339287 0.000000 13 H 2.481513 3.373424 0.000000 14 H 3.372406 2.481430 2.230959 0.000000 15 H 1.769909 2.927647 3.098064 3.844751 0.000000 16 H 2.927733 1.769849 3.845417 3.097947 2.325024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739405 4.5254616 2.7020901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8594433701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000334 -0.000001 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399376324026E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=8.46D-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=2.88D-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 -0.015738761 -0.002831067 -0.010282308 2 6 -0.002287132 -0.000271311 -0.000578772 3 6 -0.002321183 0.000275747 -0.000570432 4 6 -0.015915546 0.002794322 -0.010346093 5 6 0.017376536 -0.001096682 0.009679561 6 6 0.017276218 0.001134710 0.009640172 7 1 -0.001214694 -0.000111498 -0.001342286 8 1 0.001212462 0.000490190 0.002645500 9 1 0.001213180 -0.000482857 0.002650977 10 1 -0.001223701 0.000107595 -0.001345491 11 1 0.000350633 0.000796833 0.000070088 12 1 0.000353930 -0.000803072 0.000069749 13 1 0.000228874 -0.001028355 -0.000539685 14 1 0.000225908 0.001032553 -0.000535520 15 1 0.000228449 0.000988264 0.000393582 16 1 0.000234828 -0.000995372 0.000390958 ------------------------------------------------------------------- Cartesian Forces: Max 0.017376536 RMS 0.005703321 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 = 0.000008745 at pt 19 Maximum DWI gradient std dev = 0.005033974 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 3.65897 # 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 0.096304 1.343171 0.418553 2 6 0 1.233856 0.674923 -0.305768 3 6 0 1.239423 -0.665003 -0.305912 4 6 0 0.107298 -1.342575 0.418215 5 6 0 -1.233621 -0.778480 -0.136924 6 6 0 -1.239937 0.768782 -0.136858 7 1 0 0.124230 2.439912 0.318614 8 1 0 1.946506 1.295161 -0.831471 9 1 0 1.957175 -1.279217 -0.831737 10 1 0 0.143837 -2.439008 0.317763 11 1 0 -2.073185 -1.169319 0.461760 12 1 0 -2.082706 1.152801 0.461746 13 1 0 0.171933 -1.131327 1.506153 14 1 0 0.162533 1.131961 1.506414 15 1 0 -1.381017 -1.156375 -1.164783 16 1 0 -1.390247 1.145656 -1.164675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505065 0.000000 3 C 2.421638 1.339937 0.000000 4 C 2.685768 2.421484 1.505048 0.000000 5 C 2.564889 2.868681 2.481407 1.557064 0.000000 6 C 1.556902 2.481328 2.869066 2.565342 1.547275 7 H 1.101639 2.176306 3.357705 3.783836 3.522686 8 H 2.233408 1.081170 2.149051 3.449935 3.859480 9 H 3.450070 2.149069 1.081166 2.233481 3.303737 10 H 3.783821 3.357604 2.176321 1.101631 2.204878 11 H 3.319813 3.863528 3.437590 2.187789 1.102745 12 H 2.187737 3.437591 3.863968 3.320379 2.192988 13 H 2.704022 2.770069 2.154199 1.110141 2.190841 14 H 1.110152 2.154210 2.770071 2.703804 2.880901 15 H 3.307138 3.305922 2.801038 2.180743 1.105000 16 H 2.180701 2.800933 3.306225 3.307488 2.187031 6 7 8 9 10 6 C 0.000000 7 H 2.204786 0.000000 8 H 3.303479 2.440049 0.000000 9 H 3.859881 4.302896 2.574400 0.000000 10 H 3.522986 4.878960 4.302833 2.440217 0.000000 11 H 2.192917 4.227964 4.889174 4.234266 2.558912 12 H 1.102750 2.558849 4.234055 4.889627 4.228395 13 H 2.881541 3.763811 3.808076 2.945283 1.767227 14 H 2.190699 1.767221 2.945318 3.808079 3.763650 15 H 2.186953 4.171273 4.146509 3.357013 2.483601 16 H 1.105005 2.483725 3.356679 4.146817 4.171434 11 12 13 14 15 11 H 0.000000 12 H 2.322140 0.000000 13 H 2.476440 3.375119 0.000000 14 H 3.374260 2.476462 2.263308 0.000000 15 H 1.767740 2.910371 3.089690 3.841136 0.000000 16 H 2.910465 1.767709 3.841664 3.089665 2.302050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974477 4.5843556 2.7156890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1576464433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000475 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165247427495E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.32D-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 -0.004714665 0.001805505 -0.005669505 2 6 -0.000880108 0.000054664 0.000589829 3 6 -0.000911469 -0.000039861 0.000593037 4 6 -0.004762899 -0.001800685 -0.005693407 5 6 0.005221354 0.000919209 0.004408037 6 6 0.005221385 -0.000933412 0.004404160 7 1 -0.000620080 0.000132103 -0.001186732 8 1 0.000731503 0.000037705 0.001780181 9 1 0.000727431 -0.000033277 0.001783400 10 1 -0.000621913 -0.000134226 -0.001187562 11 1 0.000191976 0.000364206 0.000235509 12 1 0.000194691 -0.000369139 0.000235613 13 1 0.000159904 -0.001035147 -0.000375541 14 1 0.000156207 0.001039079 -0.000373257 15 1 -0.000049183 0.000535259 0.000228379 16 1 -0.000044134 -0.000541984 0.000227859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693407 RMS 0.002179540 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 = 0.000006295 at pt 33 Maximum DWI gradient std dev = 0.014557367 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25799 NET REACTION COORDINATE UP TO THIS POINT = 3.91697 # 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 0.090827 1.351301 0.406195 2 6 0 1.233663 0.674821 -0.301993 3 6 0 1.239157 -0.664849 -0.302135 4 6 0 0.101788 -1.350683 0.405828 5 6 0 -1.228912 -0.776773 -0.128973 6 6 0 -1.235186 0.767005 -0.128896 7 1 0 0.113173 2.446938 0.281745 8 1 0 1.969358 1.295492 -0.794956 9 1 0 1.979917 -1.279386 -0.795189 10 1 0 0.132817 -2.446057 0.280911 11 1 0 -2.069785 -1.163799 0.471807 12 1 0 -2.079227 1.147180 0.471812 13 1 0 0.176174 -1.165037 1.498522 14 1 0 0.166622 1.165788 1.498819 15 1 0 -1.388611 -1.146972 -1.159279 16 1 0 -1.397714 1.136063 -1.159167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505067 0.000000 3 C 2.425954 1.339681 0.000000 4 C 2.702007 2.425865 1.505055 0.000000 5 C 2.560628 2.863798 2.476667 1.544716 0.000000 6 C 1.544679 2.476626 2.864016 2.560866 1.543791 7 H 1.102909 2.176384 3.360353 3.799665 3.515992 8 H 2.230416 1.081430 2.149186 3.454265 3.868688 9 H 3.454345 2.149201 1.081427 2.230448 3.315577 10 H 3.799656 3.360285 2.176381 1.102910 2.192902 11 H 3.316365 3.859023 3.434681 2.180598 1.103536 12 H 2.180621 3.434696 3.859290 3.316700 2.187595 13 H 2.744525 2.783022 2.149996 1.110845 2.184893 14 H 1.110850 2.150011 2.782983 2.744350 2.893228 15 H 3.298608 3.306084 2.805763 2.170794 1.106382 16 H 2.170815 2.805643 3.306187 3.298730 2.179159 6 7 8 9 10 6 C 0.000000 7 H 2.192914 0.000000 8 H 3.315424 2.435270 0.000000 9 H 3.868921 4.304651 2.574900 0.000000 10 H 3.516126 4.893034 4.304597 2.435342 0.000000 11 H 2.187557 4.223606 4.895659 4.244847 2.555794 12 H 1.103535 2.555800 4.244731 4.895934 4.223853 13 H 2.893650 3.811939 3.811790 2.920218 1.767900 14 H 2.184845 1.767900 2.920288 3.811743 3.811806 15 H 2.179114 4.153083 4.168251 3.390734 2.465057 16 H 1.106380 2.465238 3.390463 4.168365 4.153063 11 12 13 14 15 11 H 0.000000 12 H 2.310998 0.000000 13 H 2.469510 3.389294 0.000000 14 H 3.388693 2.469601 2.330844 0.000000 15 H 1.767688 2.898369 3.084280 3.851375 0.000000 16 H 2.898469 1.767675 3.851687 3.084302 2.283054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963197 4.6135251 2.7083581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165658701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000490 -0.000001 0.000341 Rot= 1.000000 0.000000 0.000305 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586713651387E-03 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-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=9.39D-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 -0.000442099 0.003141974 -0.003414000 2 6 0.000632013 0.000156395 0.001534698 3 6 0.000614853 -0.000136957 0.001533283 4 6 -0.000432035 -0.003134773 -0.003415910 5 6 -0.000143651 0.000291245 0.001838345 6 6 -0.000123543 -0.000315509 0.001845676 7 1 -0.000154746 0.000053940 -0.000940557 8 1 0.000261833 -0.000238901 0.000833557 9 1 0.000257313 0.000240750 0.000833429 10 1 -0.000153658 -0.000054908 -0.000939482 11 1 0.000074934 0.000069252 0.000304262 12 1 0.000077015 -0.000070749 0.000304921 13 1 0.000071004 -0.000931240 -0.000337333 14 1 0.000065719 0.000934066 -0.000337214 15 1 -0.000303874 0.000146778 0.000177934 16 1 -0.000301077 -0.000151362 0.000178392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415910 RMS 0.001135345 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 = 0.000000309 at pt 81 Maximum DWI gradient std dev = 0.029653497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25051 NET REACTION COORDINATE UP TO THIS POINT = 4.16748 # 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 0.089586 1.362116 0.393748 2 6 0 1.236507 0.674735 -0.295373 3 6 0 1.241949 -0.664701 -0.295524 4 6 0 0.100591 -1.361482 0.393380 5 6 0 -1.230753 -0.776314 -0.122844 6 6 0 -1.236976 0.766467 -0.122747 7 1 0 0.108758 2.454913 0.241020 8 1 0 1.986977 1.291613 -0.770867 9 1 0 1.997414 -1.275363 -0.771127 10 1 0 0.128494 -2.454033 0.240237 11 1 0 -2.066796 -1.161667 0.486395 12 1 0 -2.076168 1.145012 0.486427 13 1 0 0.178434 -1.203385 1.490143 14 1 0 0.168645 1.204232 1.490458 15 1 0 -1.404437 -1.143137 -1.152541 16 1 0 -1.413458 1.132037 -1.152413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504264 0.000000 3 C 2.431260 1.339447 0.000000 4 C 2.723620 2.431227 1.504257 0.000000 5 C 2.565745 2.867522 2.481236 1.543174 0.000000 6 C 1.543156 2.481196 2.867606 2.565860 1.542793 7 H 1.103584 2.174528 3.362142 3.819444 3.516748 8 H 2.227418 1.081590 2.146668 3.457287 3.879438 9 H 3.457317 2.146673 1.081588 2.227427 3.330223 10 H 3.819434 3.362107 2.174519 1.103585 2.189548 11 H 3.320850 3.859449 3.436010 2.178565 1.103919 12 H 2.178581 3.436014 3.859587 3.321062 2.185734 13 H 2.791375 2.799093 2.147056 1.110830 2.184016 14 H 1.110833 2.147065 2.799040 2.791254 2.912666 15 H 3.301425 3.318732 2.822541 2.168561 1.106797 16 H 2.168569 2.822403 3.318691 3.301432 2.176051 6 7 8 9 10 6 C 0.000000 7 H 2.189561 0.000000 8 H 3.330122 2.429998 0.000000 9 H 3.879529 4.301910 2.566998 0.000000 10 H 3.516800 4.908986 4.301878 2.430017 0.000000 11 H 2.185716 4.227634 4.902281 4.255830 2.559316 12 H 1.103917 2.559290 4.255752 4.902421 4.227797 13 H 2.912922 3.866304 3.822042 2.902966 1.768864 14 H 2.183996 1.768865 2.903025 3.821983 3.866209 15 H 2.176029 4.144603 4.192299 3.425719 2.451154 16 H 1.106797 2.451285 3.425492 4.192255 4.144513 11 12 13 14 15 11 H 0.000000 12 H 2.306698 0.000000 13 H 2.459737 3.406706 0.000000 14 H 3.406291 2.459832 2.407637 0.000000 15 H 1.767815 2.893624 3.081053 3.869130 0.000000 16 H 2.893721 1.767810 3.869291 3.081076 2.275192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809316 4.6164903 2.6886775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092701155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000104 0.000000 -0.000153 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139230117384E-03 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.88D-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=9.42D-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 -0.000198850 0.002408383 -0.002748766 2 6 0.000775411 0.000069777 0.001579110 3 6 0.000766990 -0.000057175 0.001576467 4 6 -0.000186090 -0.002405091 -0.002749103 5 6 -0.000519740 -0.000009620 0.001319735 6 6 -0.000512036 -0.000005043 0.001323390 7 1 -0.000065609 -0.000062560 -0.000736918 8 1 0.000218388 -0.000128549 0.000456978 9 1 0.000216300 0.000130027 0.000456077 10 1 -0.000065651 0.000061720 -0.000735997 11 1 0.000086782 0.000042537 0.000275421 12 1 0.000087955 -0.000042705 0.000275876 13 1 0.000016242 -0.000740634 -0.000326713 14 1 0.000011052 0.000742257 -0.000327103 15 1 -0.000316148 0.000063050 0.000180654 16 1 -0.000314994 -0.000066374 0.000180892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749103 RMS 0.000917168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025194016 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26074 NET REACTION COORDINATE UP TO THIS POINT = 4.42822 # 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 0.088568 1.372391 0.380698 2 6 0 1.240347 0.674608 -0.287918 3 6 0 1.245757 -0.664525 -0.288082 4 6 0 0.099634 -1.371748 0.380330 5 6 0 -1.233521 -0.776148 -0.116817 6 6 0 -1.239719 0.766243 -0.116708 7 1 0 0.105457 2.461417 0.199381 8 1 0 2.003264 1.287788 -0.749309 9 1 0 2.013610 -1.271409 -0.749609 10 1 0 0.125263 -2.460542 0.198644 11 1 0 -2.063125 -1.159625 0.503007 12 1 0 -2.072452 1.142964 0.503062 13 1 0 0.179604 -1.241904 1.480668 14 1 0 0.169537 1.242819 1.480996 15 1 0 -1.423116 -1.140654 -1.144766 16 1 0 -1.432096 1.129373 -1.144628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503510 0.000000 3 C 2.436264 1.339144 0.000000 4 C 2.744162 2.436258 1.503508 0.000000 5 C 2.571315 2.872976 2.487692 1.542465 0.000000 6 C 1.542457 2.487657 2.872988 2.571366 1.542404 7 H 1.104145 2.172123 3.362947 3.837438 3.517765 8 H 2.224890 1.082088 2.144312 3.460206 3.890585 9 H 3.460211 2.144312 1.082088 2.224890 3.345082 10 H 3.837430 3.362932 2.172115 1.104146 2.187005 11 H 3.325033 3.860427 3.437971 2.176597 1.104300 12 H 2.176606 3.437970 3.860496 3.325176 2.184272 13 H 2.837739 2.815331 2.144417 1.110855 2.183073 14 H 1.110856 2.144424 2.815288 2.837660 2.932201 15 H 3.305696 3.335175 2.843147 2.167508 1.107019 16 H 2.167508 2.843011 3.335061 3.305646 2.174129 6 7 8 9 10 6 C 0.000000 7 H 2.187013 0.000000 8 H 3.345016 2.424682 0.000000 9 H 3.890597 4.298327 2.559218 0.000000 10 H 3.517778 4.921998 4.298311 2.424680 0.000000 11 H 2.184264 4.231652 4.908527 4.266299 2.563993 12 H 1.104299 2.563948 4.266247 4.908593 4.231769 13 H 2.932361 3.919410 3.833781 2.887661 1.769638 14 H 2.183068 1.769639 2.887705 3.833738 3.919345 15 H 2.174119 4.137412 4.218269 3.461839 2.438099 16 H 1.107019 2.438190 3.461657 4.218137 4.137297 11 12 13 14 15 11 H 0.000000 12 H 2.302608 0.000000 13 H 2.447943 3.422727 0.000000 14 H 3.422423 2.448028 2.484743 0.000000 15 H 1.767802 2.889962 3.077639 3.887430 0.000000 16 H 2.890053 1.767801 3.887506 3.077661 2.270044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664413 4.6144333 2.6679050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855019984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000043 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716670237352E-03 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.46D-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 -0.000141951 0.001725853 -0.002147106 2 6 0.000646339 0.000063765 0.001280473 3 6 0.000643160 -0.000056573 0.001278319 4 6 -0.000130303 -0.001724510 -0.002147193 5 6 -0.000455940 -0.000031203 0.001007408 6 6 -0.000453628 0.000023613 0.001009033 7 1 -0.000044786 -0.000124789 -0.000555210 8 1 0.000156612 -0.000087777 0.000344862 9 1 0.000155549 0.000088753 0.000344207 10 1 -0.000045629 0.000124037 -0.000554685 11 1 0.000090830 0.000038325 0.000213533 12 1 0.000091480 -0.000038013 0.000213759 13 1 0.000002073 -0.000565733 -0.000314870 14 1 -0.000002319 0.000566590 -0.000315257 15 1 -0.000255988 0.000045174 0.000171287 16 1 -0.000255497 -0.000047511 0.000171439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147193 RMS 0.000705155 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 = 0.000000483 at pt 47 Maximum DWI gradient std dev = 0.033059363 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 4.68960 # 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 0.087549 1.381993 0.367387 2 6 0 1.244427 0.674465 -0.280283 3 6 0 1.249821 -0.664345 -0.280458 4 6 0 0.098685 -1.381347 0.367021 5 6 0 -1.236472 -0.775970 -0.110758 6 6 0 -1.242661 0.766025 -0.110642 7 1 0 0.102324 2.466479 0.157713 8 1 0 2.019205 1.284295 -0.727387 9 1 0 2.029491 -1.267793 -0.727717 10 1 0 0.122177 -2.465614 0.157007 11 1 0 -2.058986 -1.157574 0.520228 12 1 0 -2.068285 1.140924 0.520299 13 1 0 0.180523 -1.279970 1.470278 14 1 0 0.170159 1.280931 1.470616 15 1 0 -1.442534 -1.138506 -1.136414 16 1 0 -1.451496 1.127056 -1.136269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502810 0.000000 3 C 2.440917 1.338820 0.000000 4 C 2.763362 2.440920 1.502809 0.000000 5 C 2.576521 2.878778 2.494576 1.541881 0.000000 6 C 1.541878 2.494547 2.878760 2.576543 1.542008 7 H 1.104668 2.169690 3.363153 3.853516 3.518228 8 H 2.222469 1.082625 2.142170 3.462914 3.901841 9 H 3.462912 2.142169 1.082625 2.222467 3.359918 10 H 3.853510 3.363147 2.169684 1.104668 2.184610 11 H 3.328719 3.861310 3.439851 2.174647 1.104669 12 H 2.174653 3.439851 3.861351 3.328829 2.182803 13 H 2.882891 2.831284 2.141838 1.110924 2.182101 14 H 1.110924 2.141844 2.831259 2.882838 2.951305 15 H 3.309908 3.352549 2.864658 2.166713 1.107188 16 H 2.166711 2.864533 3.352408 3.309838 2.172422 6 7 8 9 10 6 C 0.000000 7 H 2.184615 0.000000 8 H 3.359873 2.419792 0.000000 9 H 3.901817 4.294502 2.552109 0.000000 10 H 3.518225 4.932133 4.294495 2.419785 0.000000 11 H 2.182800 4.235143 4.914357 4.276115 2.569118 12 H 1.104668 2.569067 4.276079 4.914390 4.235235 13 H 2.951416 3.970494 3.845249 2.872284 1.770264 14 H 2.182101 1.770266 2.872316 3.845228 3.970449 15 H 2.172417 4.130045 4.245104 3.498387 2.425381 16 H 1.107188 2.425449 3.498239 4.244937 4.129926 11 12 13 14 15 11 H 0.000000 12 H 2.298516 0.000000 13 H 2.435770 3.438069 0.000000 14 H 3.437823 2.435844 2.560922 0.000000 15 H 1.767722 2.886532 3.073950 3.905261 0.000000 16 H 2.886617 1.767722 3.905297 3.073970 2.265580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536828 4.6108726 2.6477270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8648817532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115213829369E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=8.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-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 -0.000095923 0.001208238 -0.001580906 2 6 0.000468382 0.000070367 0.000958448 3 6 0.000467776 -0.000066229 0.000957344 4 6 -0.000086799 -0.001207811 -0.001581002 5 6 -0.000330191 -0.000040996 0.000743062 6 6 -0.000329981 0.000037167 0.000743774 7 1 -0.000030810 -0.000161265 -0.000394750 8 1 0.000090888 -0.000069627 0.000268524 9 1 0.000090290 0.000070140 0.000268196 10 1 -0.000032076 0.000160725 -0.000394502 11 1 0.000084567 0.000031335 0.000149372 12 1 0.000084947 -0.000030851 0.000149478 13 1 -0.000003804 -0.000417555 -0.000293850 14 1 -0.000007164 0.000417937 -0.000294118 15 1 -0.000185177 0.000035596 0.000150409 16 1 -0.000184924 -0.000037173 0.000150520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581002 RMS 0.000515954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000483 at pt 47 Maximum DWI gradient std dev = 0.045103516 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 4.95102 # 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 0.086535 1.391170 0.353936 2 6 0 1.248467 0.674316 -0.272557 3 6 0 1.253854 -0.664164 -0.272738 4 6 0 0.097742 -1.390525 0.353569 5 6 0 -1.239378 -0.775787 -0.104658 6 6 0 -1.245564 0.765812 -0.104538 7 1 0 0.099297 2.470341 0.115949 8 1 0 2.034683 1.281014 -0.704988 9 1 0 2.044930 -1.264394 -0.705333 10 1 0 0.119182 -2.469488 0.115261 11 1 0 -2.054454 -1.155568 0.537592 12 1 0 -2.063734 1.138941 0.537676 13 1 0 0.181349 -1.318011 1.459067 14 1 0 0.170682 1.319000 1.459414 15 1 0 -1.462033 -1.136475 -1.127665 16 1 0 -1.470985 1.124864 -1.127515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502151 0.000000 3 C 2.445352 1.338491 0.000000 4 C 2.781717 2.445356 1.502150 0.000000 5 C 2.581483 2.884504 2.501383 1.541351 0.000000 6 C 1.541350 2.501358 2.884477 2.581495 1.541611 7 H 1.105175 2.167311 3.362916 3.868172 3.518248 8 H 2.220075 1.083151 2.140152 3.465458 3.912838 9 H 3.465455 2.140151 1.083151 2.220073 3.374348 10 H 3.868166 3.362914 2.167307 1.105176 2.182355 11 H 3.332182 3.861878 3.441368 2.172790 1.105019 12 H 2.172795 3.441370 3.861909 3.332277 2.181362 13 H 2.927450 2.847214 2.139376 1.111024 2.181217 14 H 1.111023 2.139383 2.847201 2.927411 2.970307 15 H 3.313939 3.370013 2.886177 2.165986 1.107346 16 H 2.165983 2.886064 3.369868 3.313865 2.170796 6 7 8 9 10 6 C 0.000000 7 H 2.182358 0.000000 8 H 3.374314 2.415400 0.000000 9 H 3.912804 4.290483 2.545428 0.000000 10 H 3.518239 4.939870 4.290480 2.415394 0.000000 11 H 2.181360 4.238354 4.919550 4.285050 2.574771 12 H 1.105019 2.574720 4.285023 4.919574 4.238433 13 H 2.970397 4.020238 3.856541 2.856647 1.770757 14 H 2.181219 1.770758 2.856673 3.856535 4.020204 15 H 2.170793 4.122312 4.271994 3.534617 2.412889 16 H 1.107346 2.412943 3.534490 4.271820 4.122195 11 12 13 14 15 11 H 0.000000 12 H 2.294527 0.000000 13 H 2.423700 3.453400 0.000000 14 H 3.453183 2.423765 2.637033 0.000000 15 H 1.767600 2.883214 3.069991 3.922767 0.000000 16 H 2.883295 1.767600 3.922787 3.070011 2.261357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416477 4.6071015 2.6283410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7487491508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000170 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146121197693E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-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=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-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=9.48D-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 -0.000052989 0.000807170 -0.001060614 2 6 0.000289671 0.000078570 0.000665536 3 6 0.000290076 -0.000076282 0.000665221 4 6 -0.000046620 -0.000807047 -0.001060736 5 6 -0.000199207 -0.000051499 0.000506682 6 6 -0.000199624 0.000049626 0.000507016 7 1 -0.000019005 -0.000187310 -0.000252753 8 1 0.000031703 -0.000056869 0.000196899 9 1 0.000031288 0.000056995 0.000196801 10 1 -0.000020513 0.000186995 -0.000252645 11 1 0.000074821 0.000024596 0.000090471 12 1 0.000075079 -0.000024084 0.000090513 13 1 -0.000008354 -0.000290072 -0.000272718 14 1 -0.000010693 0.000290190 -0.000272855 15 1 -0.000117907 0.000028246 0.000126548 16 1 -0.000117726 -0.000029226 0.000126632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060736 RMS 0.000351010 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 = 0.000000479 at pt 47 Maximum DWI gradient std dev = 0.066158328 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26143 NET REACTION COORDINATE UP TO THIS POINT = 5.21246 # 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 0.085540 1.400097 0.340408 2 6 0 1.252316 0.674166 -0.264745 3 6 0 1.257700 -0.663985 -0.264928 4 6 0 0.096818 -1.399455 0.340042 5 6 0 -1.242110 -0.775614 -0.098529 6 6 0 -1.248296 0.765613 -0.098406 7 1 0 0.096386 2.473134 0.073987 8 1 0 2.049497 1.277858 -0.682341 9 1 0 2.059714 -1.261127 -0.682689 10 1 0 0.116294 -2.472293 0.073306 11 1 0 -2.049540 -1.153602 0.554906 12 1 0 -2.058804 1.137005 0.555000 13 1 0 0.182099 -1.356359 1.447060 14 1 0 0.171125 1.357363 1.447417 15 1 0 -1.481318 -1.134492 -1.118604 16 1 0 -1.490261 1.122727 -1.118450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501517 0.000000 3 C 2.449658 1.338162 0.000000 4 C 2.799574 2.449662 1.501516 0.000000 5 C 2.586318 2.889922 2.507828 1.540860 0.000000 6 C 1.540859 2.507806 2.889896 2.586327 1.541240 7 H 1.105671 2.164994 3.362295 3.881718 3.517911 8 H 2.217675 1.083664 2.138208 3.467885 3.923297 9 H 3.467882 2.138207 1.083665 2.217673 3.388068 10 H 3.881712 3.362295 2.164991 1.105671 2.180254 11 H 3.335559 3.861970 3.442338 2.171051 1.105349 12 H 2.171055 3.442342 3.862000 3.335647 2.179954 13 H 2.971876 2.863332 2.137102 1.111135 2.180478 14 H 1.111134 2.137108 2.863323 2.971842 2.989444 15 H 3.317816 3.387192 2.907294 2.165263 1.107504 16 H 2.165260 2.907189 3.387053 3.317743 2.169220 6 7 8 9 10 6 C 0.000000 7 H 2.180256 0.000000 8 H 3.388039 2.411505 0.000000 9 H 3.923263 4.286248 2.539007 0.000000 10 H 3.517901 4.945467 4.286246 2.411500 0.000000 11 H 2.179954 4.241403 4.923909 4.292921 2.581031 12 H 1.105348 2.580981 4.292900 4.923932 4.241475 13 H 2.989525 4.069115 3.867897 2.840834 1.771113 14 H 2.180480 1.771114 2.840857 3.867895 4.069084 15 H 2.169218 4.114170 4.298420 3.570009 2.400567 16 H 1.107505 2.400615 3.569893 4.298252 4.114057 11 12 13 14 15 11 H 0.000000 12 H 2.290626 0.000000 13 H 2.411900 3.469046 0.000000 14 H 3.468843 2.411960 2.713744 0.000000 15 H 1.767449 2.879955 3.065748 3.940098 0.000000 16 H 2.880033 1.767450 3.940114 3.065768 2.257237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296178 4.6038668 2.6098057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6372728394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165904016058E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=8.44D-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=9.46D-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 -0.000015580 0.000481647 -0.000595693 2 6 0.000134225 0.000086240 0.000404993 3 6 0.000134919 -0.000085246 0.000404970 4 6 -0.000011716 -0.000481543 -0.000595794 5 6 -0.000085984 -0.000061037 0.000297672 6 6 -0.000086535 0.000060297 0.000297814 7 1 -0.000009071 -0.000206714 -0.000126507 8 1 -0.000016776 -0.000045997 0.000130801 9 1 -0.000017122 0.000045805 0.000130800 10 1 -0.000010736 0.000206577 -0.000126443 11 1 0.000063606 0.000018672 0.000038931 12 1 0.000063793 -0.000018201 0.000038939 13 1 -0.000012290 -0.000176891 -0.000253043 14 1 -0.000013707 0.000176885 -0.000253084 15 1 -0.000058589 0.000022042 0.000102793 16 1 -0.000058436 -0.000022536 0.000102850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595794 RMS 0.000211195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000473 at pt 47 Maximum DWI gradient std dev = 0.109470550 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26144 NET REACTION COORDINATE UP TO THIS POINT = 5.47390 # 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 0.084569 1.408829 0.326827 2 6 0 1.255928 0.674017 -0.256846 3 6 0 1.261311 -0.663809 -0.257027 4 6 0 0.095917 -1.408190 0.326459 5 6 0 -1.244629 -0.775457 -0.092375 6 6 0 -1.250814 0.765435 -0.092250 7 1 0 0.093602 2.474877 0.031817 8 1 0 2.063590 1.274799 -0.659544 9 1 0 2.073782 -1.257962 -0.659890 10 1 0 0.113523 -2.474046 0.031137 11 1 0 -2.044245 -1.151669 0.572122 12 1 0 -2.053495 1.135108 0.572221 13 1 0 0.182765 -1.395080 1.434230 14 1 0 0.171481 1.396093 1.434597 15 1 0 -1.500298 -1.132542 -1.109256 16 1 0 -1.509230 1.120624 -1.109102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 2.453861 1.337837 0.000000 4 C 2.817042 2.453865 1.500901 0.000000 5 C 2.591062 2.894962 2.513824 1.540401 0.000000 6 C 1.540399 2.513803 2.894937 2.591071 1.540905 7 H 1.106152 2.162735 3.361298 3.894230 3.517238 8 H 2.215269 1.084170 2.136323 3.470212 3.933134 9 H 3.470209 2.136322 1.084170 2.215267 3.400990 10 H 3.894224 3.361297 2.162733 1.106152 2.178310 11 H 3.338887 3.861535 3.442702 2.169434 1.105657 12 H 2.169438 3.442708 3.861567 3.338973 2.178581 13 H 3.016270 2.879683 2.135034 1.111247 2.179887 14 H 1.111247 2.135040 2.879673 3.016237 3.008760 15 H 3.321552 3.403974 2.927881 2.164523 1.107666 16 H 2.164521 2.927780 3.403840 3.321480 2.167688 6 7 8 9 10 6 C 0.000000 7 H 2.178311 0.000000 8 H 3.400963 2.408115 0.000000 9 H 3.933102 4.281782 2.532782 0.000000 10 H 3.517226 4.948963 4.281780 2.408110 0.000000 11 H 2.178580 4.244309 4.927378 4.299686 2.587915 12 H 1.105657 2.587865 4.299668 4.927403 4.244377 13 H 3.008840 4.117193 3.879388 2.824905 1.771336 14 H 2.179889 1.771336 2.824928 3.879386 4.117163 15 H 2.167686 4.105611 4.324215 3.604402 2.388420 16 H 1.107667 2.388466 3.604291 4.324053 4.105499 11 12 13 14 15 11 H 0.000000 12 H 2.286796 0.000000 13 H 2.400427 3.485079 0.000000 14 H 3.484881 2.400484 2.791196 0.000000 15 H 1.767280 2.876739 3.061200 3.957275 0.000000 16 H 2.876816 1.767281 3.957290 3.061221 2.253184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173846 4.6014038 2.5921276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5305187930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000080 0.000000 -0.000247 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175984512705E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-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=9.41D-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 0.000015719 0.000210679 -0.000188782 2 6 0.000010387 0.000093128 0.000174895 3 6 0.000011142 -0.000093091 0.000174869 4 6 0.000017428 -0.000210502 -0.000188848 5 6 0.000002079 -0.000068694 0.000115167 6 6 0.000001514 0.000068698 0.000115173 7 1 -0.000000890 -0.000219964 -0.000014726 8 1 -0.000055160 -0.000036664 0.000072064 9 1 -0.000055457 0.000036204 0.000072078 10 1 -0.000002656 0.000219941 -0.000014665 11 1 0.000051973 0.000013615 -0.000005191 12 1 0.000052097 -0.000013203 -0.000005202 13 1 -0.000015617 -0.000074957 -0.000233981 14 1 -0.000016212 0.000074899 -0.000233971 15 1 -0.000008239 0.000016678 0.000080551 16 1 -0.000008108 -0.000016768 0.000080568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233981 RMS 0.000105312 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 = 0.000000508 at pt 64 Maximum DWI gradient std dev = 0.228944693 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 = 0.26146 NET REACTION COORDINATE UP TO THIS POINT = 5.73536 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364207 1.416158 0.518607 2 6 0 1.229015 0.716335 -0.278561 3 6 0 1.234933 -0.706581 -0.278773 4 6 0 0.376564 -1.413833 0.518574 5 6 0 -1.496785 -0.689197 -0.256375 6 6 0 -1.501902 0.677912 -0.256084 7 1 0 0.233919 2.484404 0.409015 8 1 0 1.809429 1.227685 -1.046462 9 1 0 1.819289 -1.212805 -1.047110 10 1 0 0.254296 -2.482900 0.408279 11 1 0 -1.994860 -1.257504 0.519555 12 1 0 -2.005336 1.241930 0.519605 13 1 0 0.029232 -1.036364 1.475697 14 1 0 0.020090 1.035745 1.475766 15 1 0 -1.304783 -1.250610 -1.163160 16 1 0 -1.314470 1.240969 -1.162894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368621 0.000000 3 C 2.428991 1.422928 0.000000 4 C 2.830018 2.428932 1.368490 0.000000 5 C 2.914859 3.066920 2.731865 2.152923 0.000000 6 C 2.151166 2.731279 3.067181 2.916184 1.367119 7 H 1.081728 2.142206 3.414303 3.902384 3.675571 8 H 2.138605 1.089968 2.158883 3.388223 3.902528 9 H 3.388242 2.158859 1.089990 2.138512 3.449025 10 H 3.902167 3.414225 2.142195 1.081675 2.593341 11 H 3.565622 3.863470 3.372300 2.376571 1.083106 12 H 2.375940 3.372588 3.864382 3.567426 2.142433 13 H 2.653882 2.754787 2.154213 1.085912 2.334378 14 H 1.085948 2.154341 2.754986 2.654001 2.876916 15 H 3.567284 3.327389 2.743768 2.383653 1.083656 16 H 2.382455 2.743465 3.327774 3.568600 2.140224 6 7 8 9 10 6 C 0.000000 7 H 2.592074 0.000000 8 H 3.448457 2.485957 0.000000 9 H 3.902671 4.278207 2.440510 0.000000 10 H 3.676458 4.967346 4.278219 2.486062 0.000000 11 H 2.142536 4.356783 4.806369 4.123611 2.563724 12 H 1.083169 2.563248 4.123736 4.807086 4.358060 13 H 2.877877 3.684497 3.828355 3.098385 1.811767 14 H 2.333197 1.811711 3.098420 3.828577 3.684460 15 H 2.140290 4.334706 3.981693 3.126455 2.533512 16 H 1.083729 2.532694 3.126096 3.981817 4.335530 11 12 13 14 15 11 H 0.000000 12 H 2.499456 0.000000 13 H 2.249457 3.200657 0.000000 14 H 3.198962 2.249246 2.072130 0.000000 15 H 1.818732 3.087917 2.964635 3.734520 0.000000 16 H 3.088031 1.818818 3.735498 2.964067 2.491599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834603 3.8271892 2.4374351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9251931198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000879 0.000007 -0.002916 Rot= 0.999999 -0.000009 0.001448 0.000002 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111873329325 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=2.92D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.91D-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 0.010151058 0.003864136 0.003844603 2 6 -0.000179615 0.002501784 0.000639294 3 6 -0.000112788 -0.002473577 0.000598130 4 6 0.010056726 -0.003780357 0.003818984 5 6 -0.010433001 0.002377662 -0.004128139 6 6 -0.010495896 -0.002469276 -0.004190557 7 1 0.000428911 0.000211972 0.000279225 8 1 -0.000238103 -0.000165082 -0.000295903 9 1 -0.000236039 0.000164451 -0.000293953 10 1 0.000452520 -0.000223661 0.000296380 11 1 0.000434723 -0.000009477 0.000056020 12 1 0.000463867 0.000016866 0.000057921 13 1 -0.000522756 0.000049961 -0.000637252 14 1 -0.000506159 -0.000062781 -0.000636185 15 1 0.000379180 -0.000021507 0.000292920 16 1 0.000357371 0.000018887 0.000298512 ------------------------------------------------------------------- Cartesian Forces: Max 0.010495896 RMS 0.003368105 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 = 0.000020706 at pt 21 Maximum DWI gradient std dev = 0.037107261 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.26125 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381430 1.422333 0.524362 2 6 0 1.228407 0.720936 -0.277180 3 6 0 1.234386 -0.711169 -0.277399 4 6 0 0.393671 -1.419848 0.524250 5 6 0 -1.514054 -0.684249 -0.263189 6 6 0 -1.519257 0.672794 -0.262987 7 1 0 0.243432 2.489224 0.414700 8 1 0 1.805589 1.225069 -1.052510 9 1 0 1.815525 -1.210209 -1.053079 10 1 0 0.264146 -2.487730 0.414159 11 1 0 -1.988551 -1.259449 0.522087 12 1 0 -1.998748 1.244000 0.522230 13 1 0 0.018615 -1.034522 1.467295 14 1 0 0.009744 1.033748 1.467434 15 1 0 -1.297854 -1.252684 -1.159897 16 1 0 -1.307824 1.243058 -1.159703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360808 0.000000 3 C 2.433554 1.432117 0.000000 4 C 2.842207 2.433522 1.360761 0.000000 5 C 2.941222 3.081531 2.748608 2.191023 0.000000 6 C 2.189598 2.748123 3.081900 2.942479 1.357052 7 H 1.081353 2.139092 3.421038 3.913492 3.690423 8 H 2.133933 1.090150 2.162426 3.387517 3.910058 9 H 3.387511 2.162417 1.090157 2.133913 3.462175 10 H 3.913374 3.421006 2.139109 1.081327 2.621705 11 H 3.578934 3.861291 3.365578 2.387617 1.082895 12 H 2.386851 3.365588 3.862026 3.580469 2.137745 13 H 2.656482 2.754709 2.150957 1.085577 2.338021 14 H 1.085603 2.150969 2.754801 2.656526 2.875505 15 H 3.579447 3.325111 2.735742 2.392813 1.083488 16 H 2.392028 2.735677 3.325702 3.580761 2.135598 6 7 8 9 10 6 C 0.000000 7 H 2.620258 0.000000 8 H 3.461641 2.488197 0.000000 9 H 3.910335 4.279212 2.435298 0.000000 10 H 3.691607 4.976997 4.279257 2.488297 0.000000 11 H 2.137789 4.364153 4.800801 4.117593 2.568067 12 H 1.082937 2.567006 4.117420 4.801398 4.365567 13 H 2.876431 3.684465 3.827329 3.100328 1.811407 14 H 2.337197 1.811428 3.100288 3.827424 3.684416 15 H 2.135634 4.342441 3.972676 3.115501 2.538274 16 H 1.083515 2.537335 3.115310 3.973059 4.343605 11 12 13 14 15 11 H 0.000000 12 H 2.503469 0.000000 13 H 2.229961 3.186623 0.000000 14 H 3.185219 2.229722 2.068289 0.000000 15 H 1.818291 3.090992 2.946664 3.720276 0.000000 16 H 3.091011 1.818316 3.721281 2.946463 2.495762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607642 3.7810727 2.4150451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314159616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000351 -0.000001 -0.000118 Rot= 1.000000 0.000002 -0.000043 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109535698197 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015341591 0.005971448 0.005814607 2 6 -0.000051764 0.003468256 0.000848020 3 6 -0.000027642 -0.003466386 0.000856730 4 6 0.015317730 -0.005829308 0.005771049 5 6 -0.016011921 0.003301145 -0.006348084 6 6 -0.016048102 -0.003445736 -0.006379403 7 1 0.000837261 0.000408321 0.000506634 8 1 -0.000276592 -0.000220695 -0.000431523 9 1 -0.000275189 0.000217801 -0.000427735 10 1 0.000845942 -0.000403096 0.000509111 11 1 0.000427834 -0.000087178 0.000079892 12 1 0.000432405 0.000089056 0.000078667 13 1 -0.000639182 0.000044825 -0.000727941 14 1 -0.000633230 -0.000050798 -0.000724218 15 1 0.000382995 -0.000083592 0.000289062 16 1 0.000377865 0.000085937 0.000285131 ------------------------------------------------------------------- Cartesian Forces: Max 0.016048102 RMS 0.005114431 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 = 0.000017165 at pt 45 Maximum DWI gradient std dev = 0.020652933 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # 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 0.398406 1.428907 0.530617 2 6 0 1.228372 0.724715 -0.276218 3 6 0 1.234379 -0.714945 -0.276430 4 6 0 0.410630 -1.426268 0.530463 5 6 0 -1.531767 -0.680505 -0.270192 6 6 0 -1.536999 0.668891 -0.270021 7 1 0 0.255749 2.494922 0.421794 8 1 0 1.802584 1.222476 -1.058117 9 1 0 1.812531 -1.207649 -1.058638 10 1 0 0.276557 -2.493339 0.421270 11 1 0 -1.984770 -1.261236 0.523429 12 1 0 -1.994953 1.245816 0.523573 13 1 0 0.010711 -1.033943 1.460002 14 1 0 0.001901 1.033100 1.460169 15 1 0 -1.293811 -1.254466 -1.157622 16 1 0 -1.303833 1.244854 -1.157454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354886 0.000000 3 C 2.438500 1.439672 0.000000 4 C 2.855202 2.438476 1.354850 0.000000 5 C 2.969256 3.097265 2.766368 2.229377 0.000000 6 C 2.228101 2.765941 3.097673 2.970476 1.349407 7 H 1.081009 2.137019 3.427606 3.925752 3.709096 8 H 2.130354 1.090345 2.165062 3.387768 3.919191 9 H 3.387759 2.165052 1.090351 2.130343 3.476184 10 H 3.925662 3.427581 2.137029 1.080989 2.652267 11 H 3.593946 3.861052 3.361715 2.401089 1.082725 12 H 2.400362 3.361702 3.861758 3.595402 2.134319 13 H 2.660770 2.755002 2.148097 1.085310 2.344724 14 H 1.085332 2.148109 2.755075 2.660809 2.877973 15 H 3.593639 3.324971 2.731176 2.405051 1.083322 16 H 2.404387 2.731151 3.325588 3.594906 2.132181 6 7 8 9 10 6 C 0.000000 7 H 2.650838 0.000000 8 H 3.475682 2.490372 0.000000 9 H 3.919524 4.280686 2.430145 0.000000 10 H 3.710332 4.988304 4.280727 2.490450 0.000000 11 H 2.134351 4.374812 4.797308 4.114037 2.577230 12 H 1.082754 2.576099 4.113828 4.797897 4.376243 13 H 2.878894 3.686571 3.826639 3.101658 1.810933 14 H 2.344017 1.810963 3.101627 3.826712 3.686532 15 H 2.132201 4.353573 3.966460 3.108270 2.548285 16 H 1.083346 2.547350 3.108086 3.966895 4.354778 11 12 13 14 15 11 H 0.000000 12 H 2.507073 0.000000 13 H 2.216027 3.177561 0.000000 14 H 3.176212 2.215827 2.067061 0.000000 15 H 1.817527 3.093450 2.932979 3.710075 0.000000 16 H 3.093466 1.817554 3.711068 2.932871 2.499340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353560 3.7314207 2.3908329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974995032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000378 0.000001 -0.000093 Rot= 1.000000 0.000001 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106569870510 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-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 0.017295163 0.007090649 0.006944782 2 6 0.000405596 0.003231990 0.000641102 3 6 0.000428333 -0.003225633 0.000647777 4 6 0.017283685 -0.006934795 0.006904919 5 6 -0.018566541 0.002758472 -0.007337944 6 6 -0.018600666 -0.002924167 -0.007367484 7 1 0.001228001 0.000545454 0.000698428 8 1 -0.000228958 -0.000235965 -0.000449061 9 1 -0.000228415 0.000233240 -0.000445404 10 1 0.001235175 -0.000536048 0.000699200 11 1 0.000201221 -0.000098166 -0.000003206 12 1 0.000202126 0.000099523 -0.000003363 13 1 -0.000508450 -0.000060404 -0.000665865 14 1 -0.000504784 0.000055964 -0.000664097 15 1 0.000181086 -0.000094610 0.000200983 16 1 0.000177428 0.000094496 0.000199234 ------------------------------------------------------------------- Cartesian Forces: Max 0.018600666 RMS 0.005838126 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 = 0.000010737 at pt 45 Maximum DWI gradient std dev = 0.011147514 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 0.415113 1.435735 0.537234 2 6 0 1.228825 0.727710 -0.275605 3 6 0 1.234853 -0.717935 -0.275811 4 6 0 0.427331 -1.432946 0.537044 5 6 0 -1.549753 -0.677852 -0.277282 6 6 0 -1.555013 0.666078 -0.277137 7 1 0 0.271269 2.501452 0.430291 8 1 0 1.800486 1.219971 -1.063135 9 1 0 1.810437 -1.205170 -1.063615 10 1 0 0.292151 -2.499748 0.429769 11 1 0 -1.984136 -1.262762 0.523381 12 1 0 -1.994321 1.247345 0.523522 13 1 0 0.005542 -1.034868 1.454069 14 1 0 -0.003234 1.033980 1.454252 15 1 0 -1.292826 -1.255971 -1.156463 16 1 0 -1.302887 1.246350 -1.156311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350605 0.000000 3 C 2.443626 1.445658 0.000000 4 C 2.868708 2.443610 1.350580 0.000000 5 C 2.998563 3.113857 2.784894 2.267632 0.000000 6 C 2.266488 2.784521 3.114297 2.999747 1.343940 7 H 1.080685 2.135735 3.433879 3.938939 3.731589 8 H 2.127673 1.090559 2.166864 3.388819 3.929809 9 H 3.388809 2.166854 1.090564 2.127669 3.491026 10 H 3.938870 3.433861 2.135741 1.080670 2.685486 11 H 3.610883 3.863092 3.361165 2.417503 1.082529 12 H 2.416827 3.361146 3.863784 3.612277 2.131974 13 H 2.666874 2.755880 2.145725 1.085038 2.354565 14 H 1.085055 2.145735 2.755936 2.666905 2.884493 15 H 3.609840 3.327105 2.730236 2.420377 1.083140 16 H 2.419811 2.730238 3.327735 3.611057 2.129833 6 7 8 9 10 6 C 0.000000 7 H 2.684093 0.000000 8 H 3.490554 2.492192 0.000000 9 H 3.930187 4.282504 2.425161 0.000000 10 H 3.732852 5.001244 4.282540 2.492253 0.000000 11 H 2.131994 4.389171 4.796286 4.113473 2.592369 12 H 1.082552 2.591211 4.113246 4.796876 4.390610 13 H 2.885416 3.691110 3.826544 3.102480 1.810306 14 H 2.353949 1.810338 3.102457 3.826598 3.691078 15 H 2.129843 4.368342 3.963279 3.105067 2.564228 16 H 1.083157 2.563310 3.104884 3.963752 4.369559 11 12 13 14 15 11 H 0.000000 12 H 2.510128 0.000000 13 H 2.208378 3.173936 0.000000 14 H 3.172620 2.208214 2.068867 0.000000 15 H 1.816543 3.095325 2.923956 3.704424 0.000000 16 H 3.095337 1.816569 3.705405 2.923909 2.502341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079716 3.6789001 2.3651568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2269688348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000403 0.000001 -0.000059 Rot= 1.000000 0.000001 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103385754908 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-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=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=4.01D-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 0.017517334 0.007372374 0.007311253 2 6 0.000796673 0.002655815 0.000419555 3 6 0.000813743 -0.002646971 0.000425773 4 6 0.017515597 -0.007215870 0.007275329 5 6 -0.019240609 0.002000312 -0.007578289 6 6 -0.019273287 -0.002170157 -0.007603115 7 1 0.001539041 0.000623085 0.000828729 8 1 -0.000154190 -0.000228890 -0.000408543 9 1 -0.000154027 0.000226711 -0.000405299 10 1 0.001545102 -0.000610694 0.000828450 11 1 -0.000080139 -0.000093866 -0.000106020 12 1 -0.000080607 0.000092792 -0.000106733 13 1 -0.000295463 -0.000184041 -0.000529478 14 1 -0.000293613 0.000181507 -0.000528138 15 1 -0.000076387 -0.000088320 0.000088923 16 1 -0.000079167 0.000086214 0.000087604 ------------------------------------------------------------------- Cartesian Forces: Max 0.019273287 RMS 0.005979218 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 = 0.000006161 at pt 34 Maximum DWI gradient std dev = 0.007654929 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # 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 0.431541 1.442597 0.544012 2 6 0 1.229633 0.730073 -0.275211 3 6 0 1.235676 -0.720289 -0.275412 4 6 0 0.443760 -1.439661 0.543790 5 6 0 -1.567855 -0.675987 -0.284390 6 6 0 -1.573142 0.664054 -0.284267 7 1 0 0.289784 2.508590 0.439946 8 1 0 1.799217 1.217566 -1.067522 9 1 0 1.809168 -1.202785 -1.067968 10 1 0 0.310729 -2.506737 0.439418 11 1 0 -1.986488 -1.264067 0.522051 12 1 0 -1.996685 1.248627 0.522184 13 1 0 0.002908 -1.037215 1.449542 14 1 0 -0.005853 1.036304 1.449739 15 1 0 -1.294724 -1.257236 -1.156368 16 1 0 -1.304816 1.247584 -1.156230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347504 0.000000 3 C 2.448706 1.450374 0.000000 4 C 2.882284 2.448695 1.347486 0.000000 5 C 3.028569 3.130979 2.803895 2.305575 0.000000 6 C 2.304545 2.803568 3.131444 3.029718 1.340052 7 H 1.080401 2.134921 3.439783 3.952617 3.757262 8 H 2.125610 1.090794 2.168017 3.390346 3.941574 9 H 3.390336 2.168009 1.090798 2.125609 3.506536 10 H 3.952565 3.439770 2.134925 1.080390 2.721143 11 H 3.629514 3.867254 3.363626 2.436680 1.082330 12 H 2.436059 3.363609 3.867938 3.630859 2.130398 13 H 2.674542 2.757341 2.143740 1.084757 2.367341 14 H 1.084771 2.143748 2.757382 2.674566 2.894650 15 H 3.627724 3.331398 2.732639 2.438471 1.082957 16 H 2.437988 2.732662 3.332035 3.628894 2.128243 6 7 8 9 10 6 C 0.000000 7 H 2.719796 0.000000 8 H 3.506090 2.493509 0.000000 9 H 3.941992 4.284464 2.420371 0.000000 10 H 3.758538 5.015371 4.284495 2.493556 0.000000 11 H 2.130412 4.406937 4.797583 4.115692 2.613095 12 H 1.082348 2.611936 4.115459 4.798179 4.408375 13 H 2.895573 3.697880 3.827058 3.102876 1.809585 14 H 2.366800 1.809616 3.102860 3.827097 3.697853 15 H 2.128247 4.386380 3.962954 3.105628 2.585587 16 H 1.082970 2.584698 3.105445 3.963457 4.387596 11 12 13 14 15 11 H 0.000000 12 H 2.512715 0.000000 13 H 2.206672 3.175443 0.000000 14 H 3.174150 2.206548 2.073538 0.000000 15 H 1.815399 3.096714 2.919421 3.703149 0.000000 16 H 3.096723 1.815422 3.704118 2.919421 2.504840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797919 3.6245926 2.3386068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9297795140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000422 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100204581547 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016860052 0.007122110 0.007178149 2 6 0.001055695 0.002060315 0.000273973 3 6 0.001067648 -0.002049873 0.000279274 4 6 0.016864402 -0.006972738 0.007146831 5 6 -0.018849794 0.001362425 -0.007389910 6 6 -0.018879420 -0.001527430 -0.007410415 7 1 0.001750546 0.000646990 0.000896204 8 1 -0.000081587 -0.000212329 -0.000346160 9 1 -0.000081640 0.000210788 -0.000343384 10 1 0.001755714 -0.000632589 0.000895347 11 1 -0.000332616 -0.000083327 -0.000197022 12 1 -0.000333711 0.000080219 -0.000197943 13 1 -0.000088312 -0.000291028 -0.000378533 14 1 -0.000087775 0.000290310 -0.000377351 15 1 -0.000308428 -0.000076147 -0.000013980 16 1 -0.000310774 0.000072303 -0.000015079 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879420 RMS 0.005803787 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= -0.0001407979 Current lowest Hessian eigenvalue = 0.0000208342 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003503 at pt 34 Maximum DWI gradient std dev = 0.005489912 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 1.30647 # 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 0.447703 1.449338 0.550815 2 6 0 1.230701 0.731936 -0.274935 3 6 0 1.236754 -0.722142 -0.275131 4 6 0 0.459929 -1.446260 0.550565 5 6 0 -1.585981 -0.674670 -0.291470 6 6 0 -1.591294 0.662579 -0.291365 7 1 0 0.310935 2.516101 0.450471 8 1 0 1.798663 1.215256 -1.071304 9 1 0 1.808613 -1.200489 -1.071718 10 1 0 0.331936 -2.514075 0.449931 11 1 0 -1.991508 -1.265190 0.519611 12 1 0 -2.001721 1.249705 0.519734 13 1 0 0.002476 -1.040818 1.446346 14 1 0 -0.006284 1.039904 1.446557 15 1 0 -1.299158 -1.258301 -1.157224 16 1 0 -1.309277 1.248598 -1.157098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345219 0.000000 3 C 2.453592 1.454091 0.000000 4 C 2.895625 2.453585 1.345206 0.000000 5 C 3.058877 3.148414 2.823181 2.343101 0.000000 6 C 2.342172 2.822895 3.148900 3.059994 1.337259 7 H 1.080165 2.134345 3.445266 3.966425 3.785470 8 H 2.123948 1.091047 2.168674 3.392099 3.954210 9 H 3.392090 2.168666 1.091050 2.123948 3.522575 10 H 3.966387 3.445257 2.134346 1.080156 2.758894 11 H 3.649574 3.873299 3.368708 2.458310 1.082136 12 H 2.457743 3.368699 3.873979 3.650876 2.129345 13 H 2.683483 2.759348 2.142074 1.084468 2.382701 14 H 1.084479 2.142081 2.759376 2.683499 2.907911 15 H 3.646949 3.337614 2.737957 2.458914 1.082785 16 H 2.458505 2.738000 3.338257 3.648077 2.127166 6 7 8 9 10 6 C 0.000000 7 H 2.757597 0.000000 8 H 3.522153 2.494259 0.000000 9 H 3.954660 4.286390 2.415766 0.000000 10 H 3.786749 5.030220 4.286415 2.494293 0.000000 11 H 2.129353 4.427661 4.800939 4.120368 2.638743 12 H 1.082150 2.637600 4.120134 4.801543 4.429093 13 H 2.908832 3.706560 3.828148 3.102946 1.808833 14 H 2.382227 1.808860 3.102935 3.828175 3.706538 15 H 2.127166 4.407175 3.965143 3.109484 2.611587 16 H 1.082795 2.610734 3.109303 3.965672 4.408382 11 12 13 14 15 11 H 0.000000 12 H 2.514915 0.000000 13 H 2.210238 3.181494 0.000000 14 H 3.180220 2.210155 2.080740 0.000000 15 H 1.814159 3.097721 2.918926 3.705799 0.000000 16 H 3.097728 1.814179 3.706756 2.918967 2.506919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516841 3.5693244 2.3116205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6145114877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000436 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971437005389E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-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=4.17D-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 0.015780141 0.006577644 0.006758828 2 6 0.001203985 0.001553516 0.000204309 3 6 0.001211947 -0.001542261 0.000208552 4 6 0.015788128 -0.006439028 0.006732232 5 6 -0.017889540 0.000905564 -0.006971382 6 6 -0.017914884 -0.001061001 -0.006987955 7 1 0.001863141 0.000629276 0.000909720 8 1 -0.000022477 -0.000192705 -0.000281732 9 1 -0.000022664 0.000191749 -0.000279426 10 1 0.001867477 -0.000613780 0.000908573 11 1 -0.000525343 -0.000071533 -0.000262879 12 1 -0.000526666 0.000066911 -0.000263844 13 1 0.000077909 -0.000367884 -0.000243042 14 1 0.000077514 0.000368623 -0.000241911 15 1 -0.000483307 -0.000063067 -0.000094535 16 1 -0.000485362 0.000057977 -0.000095510 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914884 RMS 0.005464611 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 = 0.000001973 at pt 34 Maximum DWI gradient std dev = 0.004117493 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 1.56784 # 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 0.463626 1.455865 0.557560 2 6 0 1.231974 0.733410 -0.274706 3 6 0 1.238034 -0.723604 -0.274898 4 6 0 0.475861 -1.452648 0.557284 5 6 0 -1.604089 -0.673726 -0.298496 6 6 0 -1.609425 0.661479 -0.298406 7 1 0 0.334281 2.523767 0.461581 8 1 0 1.798704 1.213030 -1.074544 9 1 0 1.808651 -1.198270 -1.074932 10 1 0 0.355332 -2.521548 0.461026 11 1 0 -1.998822 -1.266163 0.516260 12 1 0 -2.009052 1.250615 0.516371 13 1 0 0.003875 -1.045470 1.444338 14 1 0 -0.004893 1.044569 1.444562 15 1 0 -1.305721 -1.259199 -1.158892 16 1 0 -1.315865 1.249430 -1.158776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343490 0.000000 3 C 2.458207 1.457026 0.000000 4 C 2.908539 2.458203 1.343480 0.000000 5 C 3.089245 3.166046 2.842659 2.380183 0.000000 6 C 2.379343 2.842408 3.166549 3.090332 1.335215 7 H 1.079979 2.133858 3.450303 3.980085 3.815620 8 H 2.122538 1.091311 2.168948 3.393908 3.967506 9 H 3.393900 2.168941 1.091314 2.122538 3.539039 10 H 3.980058 3.450298 2.133858 1.079973 2.798330 11 H 3.670803 3.880974 3.376024 2.482038 1.081953 12 H 2.481524 3.376026 3.881651 3.672070 2.128636 13 H 2.693404 2.761839 2.140682 1.084172 2.400252 14 H 1.084181 2.140687 2.761856 2.693414 2.923734 15 H 3.667202 3.345470 2.745723 2.481273 1.082628 16 H 2.480930 2.745786 3.346118 3.668292 2.126425 6 7 8 9 10 6 C 0.000000 7 H 2.797086 0.000000 8 H 3.538636 2.494444 0.000000 9 H 3.967985 4.288147 2.411321 0.000000 10 H 3.816892 5.045359 4.288166 2.494467 0.000000 11 H 2.128641 4.450834 4.806065 4.127148 2.668536 12 H 1.081964 2.667419 4.126915 4.806677 4.452257 13 H 2.924648 3.716777 3.829752 3.102787 1.808101 14 H 2.399838 1.808125 3.102779 3.829768 3.716759 15 H 2.126423 4.430166 3.969444 3.116099 2.641355 16 H 1.082636 2.640544 3.115921 3.969996 4.431358 11 12 13 14 15 11 H 0.000000 12 H 2.516799 0.000000 13 H 2.218294 3.191395 0.000000 14 H 3.190138 2.218253 2.090058 0.000000 15 H 1.812890 3.098443 2.921904 3.711803 0.000000 16 H 3.098448 1.812906 3.712746 2.921984 2.508650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242260 3.5136695 2.2844929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2878224658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000444 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942650690788E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=6.21D-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=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014517665 0.005899619 0.006200060 2 6 0.001281292 0.001152903 0.000185638 3 6 0.001286358 -0.001141334 0.000188834 4 6 0.014527618 -0.005773176 0.006177917 5 6 -0.016650083 0.000596420 -0.006440486 6 6 -0.016670738 -0.000740091 -0.006453630 7 1 0.001889020 0.000582907 0.000882231 8 1 0.000020841 -0.000172871 -0.000224456 9 1 0.000020564 0.000172394 -0.000222586 10 1 0.001892576 -0.000567097 0.000880988 11 1 -0.000655389 -0.000060169 -0.000302525 12 1 -0.000656710 0.000054554 -0.000303436 13 1 0.000197214 -0.000413076 -0.000133760 14 1 0.000196180 0.000414858 -0.000132657 15 1 -0.000597307 -0.000050935 -0.000150627 16 1 -0.000599103 0.000045096 -0.000151506 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670738 RMS 0.005048774 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 = 0.000001072 at pt 34 Maximum DWI gradient std dev = 0.003252076 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 1.82922 # 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 0.479340 1.462124 0.564202 2 6 0 1.233427 0.734579 -0.274478 3 6 0 1.239492 -0.724760 -0.274667 4 6 0 0.491587 -1.458770 0.563904 5 6 0 -1.622174 -0.673039 -0.305455 6 6 0 -1.627530 0.660636 -0.305379 7 1 0 0.359359 2.531398 0.473024 8 1 0 1.799228 1.210873 -1.077328 9 1 0 1.809170 -1.196117 -1.077693 10 1 0 0.380455 -2.528972 0.472452 11 1 0 -2.008078 -1.267011 0.512182 12 1 0 -2.018326 1.251384 0.512282 13 1 0 0.006777 -1.050961 1.443352 14 1 0 -0.002006 1.050086 1.443591 15 1 0 -1.314022 -1.259961 -1.161228 16 1 0 -1.324190 1.250111 -1.161123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342145 0.000000 3 C 2.462518 1.459351 0.000000 4 C 2.920919 2.462516 1.342138 0.000000 5 C 3.119549 3.183835 2.862299 2.416846 0.000000 6 C 2.416083 2.862079 3.184349 3.120607 1.333685 7 H 1.079842 2.133381 3.454887 3.993393 3.847196 8 H 2.121285 1.091584 2.168927 3.395668 3.981319 9 H 3.395661 2.168921 1.091586 2.121285 3.555852 10 H 3.993375 3.454885 2.133381 1.079837 2.839041 11 H 3.692984 3.890058 3.385245 2.507543 1.081783 12 H 2.507078 3.385258 3.890734 3.694220 2.128152 13 H 2.704037 2.764735 2.139529 1.083872 2.419635 14 H 1.083879 2.139533 2.764743 2.704041 2.941643 15 H 3.688225 3.354700 2.755516 2.505161 1.082489 16 H 2.504879 2.755598 3.355352 3.689281 2.125904 6 7 8 9 10 6 C 0.000000 7 H 2.837849 0.000000 8 H 3.555465 2.494113 0.000000 9 H 3.981822 4.289644 2.407011 0.000000 10 H 3.848457 5.060414 4.289659 2.494128 0.000000 11 H 2.128155 4.475959 4.812695 4.135712 2.701706 12 H 1.081792 2.700622 4.135482 4.813315 4.477368 13 H 2.942547 3.728156 3.831788 3.102476 1.807429 14 H 2.419275 1.807449 3.102471 3.831796 3.728142 15 H 2.125901 4.454816 3.975473 3.124962 2.674052 16 H 1.082495 2.673288 3.124788 3.976045 4.455990 11 12 13 14 15 11 H 0.000000 12 H 2.518416 0.000000 13 H 2.230112 3.204485 0.000000 14 H 3.203246 2.230113 2.101065 0.000000 15 H 1.811647 3.098957 2.927803 3.720590 0.000000 16 H 3.098960 1.811660 3.721518 2.927920 2.510092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977689 3.4579897 2.2574034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9544592695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915998226628E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.04D-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 0.013200200 0.005184171 0.005590571 2 6 0.001319269 0.000847382 0.000195351 3 6 0.001322326 -0.000835762 0.000197602 4 6 0.013210963 -0.005070110 0.005572404 5 6 -0.015297711 0.000390595 -0.005865559 6 6 -0.015313890 -0.000521750 -0.005875813 7 1 0.001844997 0.000519284 0.000826616 8 1 0.000049898 -0.000153884 -0.000177324 9 1 0.000049556 0.000153773 -0.000175843 10 1 0.001847829 -0.000503822 0.000825397 11 1 -0.000731662 -0.000049682 -0.000320259 12 1 -0.000732850 0.000043509 -0.000321060 13 1 0.000276110 -0.000430450 -0.000051083 14 1 0.000274665 0.000432920 -0.000050026 15 1 -0.000659085 -0.000040339 -0.000185094 16 1 -0.000660616 0.000034164 -0.000185880 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313890 RMS 0.004605501 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 = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002727783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 2.09063 # 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 0.494876 1.468085 0.570723 2 6 0 1.235062 0.735508 -0.274220 3 6 0 1.241130 -0.725675 -0.274407 4 6 0 0.507136 -1.464597 0.570404 5 6 0 -1.640251 -0.672531 -0.312345 6 6 0 -1.645623 0.659973 -0.312280 7 1 0 0.385716 2.538841 0.484584 8 1 0 1.800136 1.208777 -1.079743 9 1 0 1.810073 -1.194021 -1.080088 10 1 0 0.406852 -2.536195 0.483995 11 1 0 -2.018986 -1.267748 0.507531 12 1 0 -2.029249 1.252030 0.507620 13 1 0 0.010930 -1.057086 1.443239 14 1 0 0.002124 1.056249 1.443492 15 1 0 -1.323729 -1.260607 -1.164108 16 1 0 -1.333917 1.250667 -1.164013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341072 0.000000 3 C 2.466521 1.461196 0.000000 4 C 2.932708 2.466522 1.341066 0.000000 5 C 3.149732 3.201788 2.882120 2.453138 0.000000 6 C 2.452443 2.881926 3.202311 3.150762 1.332515 7 H 1.079747 2.132881 3.459027 4.006198 3.879761 8 H 2.120137 1.091860 2.168677 3.397317 3.995557 9 H 3.397311 2.168673 1.091863 2.120136 3.572969 10 H 4.006186 3.459026 2.132880 1.079743 2.880631 11 H 3.715949 3.900384 3.396119 2.534560 1.081629 12 H 2.534140 3.396144 3.901059 3.717156 2.127815 13 H 2.715139 2.767953 2.138582 1.083571 2.440564 14 H 1.083577 2.138585 2.767953 2.715140 2.961256 15 H 3.709814 3.365083 2.766988 2.530259 1.082368 16 H 2.530033 2.767087 3.365739 3.710841 2.125528 6 7 8 9 10 6 C 0.000000 7 H 2.879492 0.000000 8 H 3.572595 2.493346 0.000000 9 H 3.996080 4.290833 2.402819 0.000000 10 H 3.881005 5.075080 4.290843 2.493354 0.000000 11 H 2.127816 4.502581 4.820613 4.145800 2.737554 12 H 1.081636 2.736506 4.145573 4.821241 4.503975 13 H 2.962146 3.740344 3.834167 3.102071 1.806839 14 H 2.440254 1.806855 3.102068 3.834168 3.740333 15 H 2.125525 4.480646 3.982902 3.135634 2.708926 16 H 1.082372 2.708210 3.135466 3.983493 4.481801 11 12 13 14 15 11 H 0.000000 12 H 2.519799 0.000000 13 H 2.245102 3.220206 0.000000 14 H 3.218986 2.245142 2.113354 0.000000 15 H 1.810473 3.099319 2.936153 3.731660 0.000000 16 H 3.099322 1.810482 3.732573 2.936306 2.511295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725159 3.4024929 2.2304515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6176485405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000439 0.000002 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891611152349E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=5.30D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.33D-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 0.011895784 0.004483705 0.004979799 2 6 0.001338148 0.000619246 0.000218134 3 6 0.001339844 -0.000607690 0.000219591 4 6 0.011906549 -0.004381662 0.004965049 5 6 -0.013926387 0.000253467 -0.005285649 6 6 -0.013938622 -0.000372150 -0.005293531 7 1 0.001748431 0.000447526 0.000753732 8 1 0.000067472 -0.000136015 -0.000140258 9 1 0.000067088 0.000136163 -0.000139114 10 1 0.001750613 -0.000432867 0.000752614 11 1 -0.000766231 -0.000040217 -0.000321657 12 1 -0.000767220 0.000033817 -0.000322330 13 1 0.000324486 -0.000425549 0.000009030 14 1 0.000322809 0.000428433 0.000010021 15 1 -0.000680751 -0.000031404 -0.000202372 16 1 -0.000682014 0.000025198 -0.000203058 ------------------------------------------------------------------- Cartesian Forces: Max 0.013938622 RMS 0.004162221 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 = 0.000000194 at pt 34 Maximum DWI gradient std dev = 0.002443778 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 = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 2.35204 # 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 0.510260 1.473733 0.577115 2 6 0 1.236895 0.736249 -0.273911 3 6 0 1.242965 -0.726401 -0.274096 4 6 0 0.522534 -1.470113 0.576778 5 6 0 -1.658347 -0.672151 -0.319167 6 6 0 -1.663733 0.659440 -0.319112 7 1 0 0.412921 2.545969 0.496088 8 1 0 1.801347 1.206738 -1.081872 9 1 0 1.811277 -1.191977 -1.082200 10 1 0 0.434092 -2.543096 0.495482 11 1 0 -2.031318 -1.268385 0.502429 12 1 0 -2.041594 1.252564 0.502508 13 1 0 0.016160 -1.063657 1.443879 14 1 0 0.007327 1.062866 1.444147 15 1 0 -1.334573 -1.261157 -1.167422 16 1 0 -1.344780 1.251119 -1.167337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340196 0.000000 3 C 2.470224 1.462663 0.000000 4 C 2.943872 2.470227 1.340192 0.000000 5 C 3.179779 3.219948 2.902169 2.489117 0.000000 6 C 2.488481 2.901997 3.220477 3.180783 1.331602 7 H 1.079690 2.132350 3.462739 4.018388 3.912938 8 H 2.119064 1.092138 2.168253 3.398825 4.010166 9 H 3.398821 2.168249 1.092140 2.119062 3.590366 10 H 4.018381 3.462740 2.132348 1.079687 2.922737 11 H 3.739573 3.911838 3.408470 2.562885 1.081491 12 H 2.562507 3.408504 3.912512 3.740754 2.127571 13 H 2.726493 2.771401 2.137810 1.083276 2.462840 14 H 1.083281 2.137812 2.771396 2.726491 2.982286 15 H 3.731815 3.376454 2.779873 2.556314 1.082263 16 H 2.556138 2.779990 3.377112 3.732814 2.125249 6 7 8 9 10 6 C 0.000000 7 H 2.921649 0.000000 8 H 3.590002 2.492233 0.000000 9 H 4.010703 4.291693 2.398736 0.000000 10 H 3.914163 5.089109 4.291700 2.492236 0.000000 11 H 2.127571 4.530302 4.829655 4.157213 2.775461 12 H 1.081496 2.774452 4.156989 4.830290 4.531679 13 H 2.983159 3.753015 3.836797 3.101610 1.806340 14 H 2.462575 1.806354 3.101609 3.836793 3.753006 15 H 2.125246 4.507239 3.991468 3.147764 2.745322 16 H 1.082266 2.744655 3.147601 3.992075 4.508372 11 12 13 14 15 11 H 0.000000 12 H 2.520970 0.000000 13 H 2.262831 3.238119 0.000000 14 H 3.236918 2.262907 2.126541 0.000000 15 H 1.809395 3.099571 2.946588 3.744606 0.000000 16 H 3.099573 1.809402 3.745503 2.946774 2.512296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485838 3.3472836 2.2036857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2795160249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000425 0.000002 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869510829569E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-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 0.010640376 0.003823984 0.004393677 2 6 0.001349307 0.000451337 0.000244611 3 6 0.001350122 -0.000439852 0.000245413 4 6 0.010650550 -0.003733316 0.004381818 5 6 -0.012588468 0.000161532 -0.004722654 6 6 -0.012597412 -0.000268230 -0.004728627 7 1 0.001615188 0.000374388 0.000671931 8 1 0.000076389 -0.000119230 -0.000111891 9 1 0.000075978 0.000119550 -0.000111028 10 1 0.001616801 -0.000360856 0.000670953 11 1 -0.000770312 -0.000031874 -0.000311847 12 1 -0.000771084 0.000025486 -0.000312389 13 1 0.000351435 -0.000403962 0.000051656 14 1 0.000349664 0.000407066 0.000052572 15 1 -0.000673767 -0.000024068 -0.000206803 16 1 -0.000674767 0.000018045 -0.000207391 ------------------------------------------------------------------- Cartesian Forces: Max 0.012597412 RMS 0.003733921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002329081 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 = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 2.61346 # 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 0.525513 1.479054 0.583378 2 6 0 1.238958 0.736842 -0.273536 3 6 0 1.245028 -0.726977 -0.273721 4 6 0 0.537802 -1.475304 0.583024 5 6 0 -1.676497 -0.671866 -0.325925 6 6 0 -1.681894 0.659002 -0.325877 7 1 0 0.440567 2.552683 0.507390 8 1 0 1.802796 1.204757 -1.083790 9 1 0 1.812718 -1.189989 -1.084104 10 1 0 0.461768 -2.549581 0.506768 11 1 0 -2.044908 -1.268930 0.496965 12 1 0 -2.055197 1.252996 0.497035 13 1 0 0.022368 -1.070495 1.445187 14 1 0 0.013505 1.069759 1.445469 15 1 0 -1.346349 -1.261626 -1.171079 16 1 0 -1.356573 1.251483 -1.171002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339471 0.000000 3 C 2.473639 1.463831 0.000000 4 C 2.954383 2.473642 1.339468 0.000000 5 C 3.209694 3.238376 2.922512 2.524841 0.000000 6 C 2.524257 2.922357 3.238909 3.210671 1.330879 7 H 1.079662 2.131796 3.466044 4.029871 3.946403 8 H 2.118051 1.092414 2.167697 3.400177 4.025116 9 H 3.400173 2.167694 1.092416 2.118049 3.608034 10 H 4.029867 3.466046 2.131794 1.079660 2.965024 11 H 3.763767 3.924356 3.422185 2.592371 1.081369 12 H 2.592029 3.422228 3.925027 3.764924 2.127386 13 H 2.737895 2.774990 2.137182 1.082990 2.486340 14 H 1.082994 2.137182 2.774981 2.737891 3.004531 15 H 3.754105 3.388697 2.793983 2.583130 1.082174 16 H 2.582999 2.794115 3.389357 3.755080 2.125036 6 7 8 9 10 6 C 0.000000 7 H 2.963984 0.000000 8 H 3.607678 2.490869 0.000000 9 H 4.025666 4.292231 2.394766 0.000000 10 H 3.947605 5.102308 4.292235 2.490869 0.000000 11 H 2.127385 4.558774 4.839704 4.169807 2.814887 12 H 1.081373 2.813917 4.169585 4.840345 4.560131 13 H 3.005385 3.765870 3.839586 3.101119 1.805934 14 H 2.486115 1.805945 3.101118 3.839579 3.765862 15 H 2.125033 4.534234 4.000972 3.161076 2.782676 16 H 1.082176 2.782056 3.160917 4.001592 4.535345 11 12 13 14 15 11 H 0.000000 12 H 2.521947 0.000000 13 H 2.283009 3.257895 0.000000 14 H 3.256715 2.283118 2.140273 0.000000 15 H 1.808427 3.099741 2.958845 3.759107 0.000000 16 H 3.099742 1.808432 3.759987 2.959064 2.513129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260448 3.2924015 2.1771251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9414423668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000403 0.000002 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849648807954E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-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=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.61D-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 0.009452511 0.003215983 0.003845090 2 6 0.001358115 0.000329007 0.000269224 3 6 0.001358342 -0.000317607 0.000269548 4 6 0.009461725 -0.003135867 0.003835569 5 6 -0.011312571 0.000099554 -0.004188467 6 6 -0.011318874 -0.000194965 -0.004192939 7 1 0.001458891 0.000304567 0.000587293 8 1 0.000079196 -0.000103402 -0.000090561 9 1 0.000078772 0.000103822 -0.000089925 10 1 0.001460023 -0.000292375 0.000586454 11 1 -0.000752934 -0.000024720 -0.000294869 12 1 -0.000753496 0.000018508 -0.000295291 13 1 0.000363804 -0.000370576 0.000081378 14 1 0.000362066 0.000373778 0.000082174 15 1 -0.000647406 -0.000018197 -0.000202096 16 1 -0.000648164 0.000012491 -0.000202583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318874 RMS 0.003328589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002323412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 2.87488 # 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 0.540647 1.484030 0.589512 2 6 0 1.241291 0.737317 -0.273085 3 6 0 1.247361 -0.727433 -0.273269 4 6 0 0.552950 -1.480152 0.589143 5 6 0 -1.694739 -0.671652 -0.332621 6 6 0 -1.700144 0.658635 -0.332579 7 1 0 0.468271 2.558908 0.518369 8 1 0 1.804431 1.202842 -1.085562 9 1 0 1.814344 -1.188064 -1.085864 10 1 0 0.489498 -2.555575 0.517731 11 1 0 -2.059638 -1.269389 0.491206 12 1 0 -2.069936 1.253333 0.491268 13 1 0 0.029512 -1.077430 1.447108 14 1 0 0.020616 1.076757 1.447404 15 1 0 -1.358902 -1.262028 -1.175001 16 1 0 -1.369139 1.251774 -1.174933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338863 0.000000 3 C 2.476773 1.464763 0.000000 4 C 2.964208 2.476777 1.338861 0.000000 5 C 3.239482 3.257147 2.943227 2.560357 0.000000 6 C 2.559818 2.943088 3.257681 3.240434 1.330298 7 H 1.079658 2.131233 3.468963 4.040568 3.979864 8 H 2.117094 1.092684 2.167050 3.401367 4.040401 9 H 3.401364 2.167048 1.092686 2.117092 3.625978 10 H 4.040566 3.468965 2.131230 1.079657 3.007183 11 H 3.788464 3.937911 3.437206 2.622905 1.081263 12 H 2.622597 3.437256 3.938580 3.789598 2.127237 13 H 2.749147 2.778629 2.136668 1.082717 2.511001 14 H 1.082720 2.136668 2.778618 2.749141 3.027848 15 H 3.776589 3.401740 2.809185 2.610548 1.082097 16 H 2.610457 2.809331 3.402401 3.777541 2.124870 6 7 8 9 10 6 C 0.000000 7 H 3.006189 0.000000 8 H 3.625629 2.489344 0.000000 9 H 4.040960 4.292468 2.390927 0.000000 10 H 3.981042 5.114527 4.292470 2.489341 0.000000 11 H 2.127236 4.587692 4.850686 4.183480 2.855359 12 H 1.081267 2.854427 4.183259 4.851329 4.589028 13 H 3.028682 3.778627 3.842446 3.100615 1.805613 14 H 2.510812 1.805623 3.100614 3.842437 3.778621 15 H 2.124868 4.561317 4.011266 3.175359 2.820494 16 H 1.082099 2.819920 3.175205 4.011896 4.562406 11 12 13 14 15 11 H 0.000000 12 H 2.522743 0.000000 13 H 2.305460 3.279294 0.000000 14 H 3.278135 2.305597 2.154205 0.000000 15 H 1.807576 3.099849 2.972747 3.774916 0.000000 16 H 3.099850 1.807579 3.775779 2.972995 2.513823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049542 3.2378484 2.1507737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6043361946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000373 0.000001 0.000053 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831931508149E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-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 0.008341452 0.002663135 0.003339800 2 6 0.001366160 0.000240491 0.000288704 3 6 0.001366015 -0.000229128 0.000288667 4 6 0.008349417 -0.002592773 0.003332212 5 6 -0.010113644 0.000057702 -0.003689238 6 6 -0.010117890 -0.000142632 -0.003692537 7 1 0.001290846 0.000241098 0.000504142 8 1 0.000077911 -0.000088431 -0.000074589 9 1 0.000077490 0.000088900 -0.000074136 10 1 0.001291580 -0.000230337 0.000503442 11 1 -0.000720890 -0.000018769 -0.000273666 12 1 -0.000721268 0.000012844 -0.000273987 13 1 0.000366155 -0.000329472 0.000101613 14 1 0.000364531 0.000332677 0.000102300 15 1 -0.000608660 -0.000013597 -0.000191167 16 1 -0.000609205 0.000008289 -0.000191561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010117890 RMS 0.002950303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002375491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 3.13630 # 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 0.555666 1.488640 0.595517 2 6 0 1.243943 0.737700 -0.272550 3 6 0 1.250013 -0.727793 -0.272734 4 6 0 0.567984 -1.484636 0.595135 5 6 0 -1.713107 -0.671494 -0.339256 6 6 0 -1.718518 0.658322 -0.339220 7 1 0 0.495676 2.564585 0.528925 8 1 0 1.806216 1.201009 -1.087242 9 1 0 1.816119 -1.186220 -1.087535 10 1 0 0.516923 -2.561023 0.528272 11 1 0 -2.075423 -1.269769 0.485200 12 1 0 -2.085726 1.253585 0.485255 13 1 0 0.037582 -1.084294 1.449608 14 1 0 0.028652 1.083692 1.449918 15 1 0 -1.372112 -1.262374 -1.179123 16 1 0 -1.382360 1.252006 -1.179061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338349 0.000000 3 C 2.479628 1.465505 0.000000 4 C 2.973302 2.479632 1.338347 0.000000 5 C 3.269145 3.276343 2.964401 2.595701 0.000000 6 C 2.595202 2.964274 3.276875 3.270073 1.329827 7 H 1.079671 2.130675 3.471518 4.050408 4.013062 8 H 2.116196 1.092945 2.166348 3.402397 4.056030 9 H 3.402394 2.166345 1.092947 2.116194 3.644215 10 H 4.050407 3.471520 2.130673 1.079670 3.048927 11 H 3.813610 3.952507 3.453510 2.654402 1.081172 12 H 2.654122 3.453564 3.953171 3.814722 2.127109 13 H 2.760050 2.782229 2.136245 1.082462 2.536799 14 H 1.082464 2.136245 2.782217 2.760044 3.052138 15 H 3.799178 3.415540 2.825395 2.638439 1.082032 16 H 2.638384 2.825552 3.416200 3.800108 2.124739 6 7 8 9 10 6 C 0.000000 7 H 3.047977 0.000000 8 H 3.643870 2.487740 0.000000 9 H 4.056596 4.292441 2.387249 0.000000 10 H 4.014215 5.125652 4.292441 2.487736 0.000000 11 H 2.127108 4.616788 4.862555 4.198164 2.896454 12 H 1.081175 2.895560 4.197943 4.863200 4.618102 13 H 3.052950 3.791019 3.845294 3.100110 1.805369 14 H 2.536643 1.805376 3.100110 3.845284 3.791014 15 H 2.124737 4.588211 4.022246 3.190456 2.858345 16 H 1.082033 2.857814 3.190305 4.022883 4.589276 11 12 13 14 15 11 H 0.000000 12 H 2.523375 0.000000 13 H 2.330080 3.302134 0.000000 14 H 3.300999 2.330243 2.168004 0.000000 15 H 1.806840 3.099911 2.988172 3.791836 0.000000 16 H 3.099911 1.806842 3.792682 2.988447 2.514401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0853665 3.1836087 2.1246304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2688398886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000335 0.000001 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816236003032E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-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 0.007311506 0.002165679 0.002879975 2 6 0.001372601 0.000176580 0.000301079 3 6 0.001372214 -0.000165233 0.000300797 4 6 0.007318060 -0.002104254 0.002873957 5 6 -0.008998699 0.000029584 -0.003227792 6 6 -0.009001387 -0.000104867 -0.003230191 7 1 0.001120226 0.000185705 0.000425556 8 1 0.000074191 -0.000074274 -0.000062491 9 1 0.000073788 0.000074758 -0.000062182 10 1 0.001120642 -0.000176391 0.000424980 11 1 -0.000679160 -0.000013965 -0.000250291 12 1 -0.000679387 0.000008400 -0.000250528 13 1 0.000361225 -0.000283988 0.000114679 14 1 0.000359779 0.000287133 0.000115257 15 1 -0.000562616 -0.000010052 -0.000176246 16 1 -0.000562982 0.000005185 -0.000176558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009001387 RMS 0.002600956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.002443946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 3.39772 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570565 1.492855 0.601393 2 6 0 1.246971 0.738008 -0.271928 3 6 0 1.253039 -0.728077 -0.272112 4 6 0 0.582896 -1.488726 0.600999 5 6 0 -1.731636 -0.671379 -0.345830 6 6 0 -1.737050 0.658052 -0.345798 7 1 0 0.522448 2.569671 0.538978 8 1 0 1.808131 1.199278 -1.088874 9 1 0 1.818024 -1.184476 -1.089160 10 1 0 0.543710 -2.565887 0.538311 11 1 0 -2.092199 -1.270080 0.478985 12 1 0 -2.102506 1.253758 0.479035 13 1 0 0.046586 -1.090919 1.452665 14 1 0 0.037622 1.090395 1.452988 15 1 0 -1.385886 -1.262676 -1.183384 16 1 0 -1.396142 1.252189 -1.183329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337912 0.000000 3 C 2.482201 1.466097 0.000000 4 C 2.981607 2.482205 1.337910 0.000000 5 C 3.298677 3.296047 2.986124 2.630893 0.000000 6 C 2.630429 2.986006 3.296577 3.299581 1.329442 7 H 1.079695 2.130138 3.473725 4.059321 4.045760 8 H 2.115362 1.093193 2.165623 3.403269 4.072029 9 H 3.403267 2.165621 1.093194 2.115360 3.662771 10 H 4.059321 3.473727 2.130136 1.079695 3.089994 11 H 3.839155 3.968166 3.471100 2.686787 1.081096 12 H 2.686531 3.471158 3.968825 3.840244 2.126993 13 H 2.770399 2.785699 2.135893 1.082226 2.563722 14 H 1.082228 2.135892 2.785687 2.770393 3.077315 15 H 3.821791 3.430077 2.842559 2.666687 1.081977 16 H 2.666663 2.842724 3.430733 3.822699 2.124635 6 7 8 9 10 6 C 0.000000 7 H 3.089085 0.000000 8 H 3.662430 2.486132 0.000000 9 H 4.072597 4.292198 2.383775 0.000000 10 H 4.046888 5.135601 4.292197 2.486128 0.000000 11 H 2.126992 4.645822 4.875293 4.213816 2.937797 12 H 1.081098 2.936937 4.213595 4.875938 4.647113 13 H 3.078105 3.802786 3.848046 3.099616 1.805189 14 H 2.563594 1.805195 3.099616 3.848037 3.802783 15 H 2.124633 4.614667 4.033844 3.206249 2.895847 16 H 1.081977 2.895356 3.206101 4.034484 4.615709 11 12 13 14 15 11 H 0.000000 12 H 2.523859 0.000000 13 H 2.356810 3.326269 0.000000 14 H 3.325156 2.356994 2.181333 0.000000 15 H 1.806212 3.099939 3.005034 3.809695 0.000000 16 H 3.099939 1.806214 3.810523 3.005333 2.514886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673426 3.1296648 2.0986953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9354741955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802420554199E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.41D-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 0.006364476 0.001722889 0.002465765 2 6 0.001375093 0.000130370 0.000305327 3 6 0.001374550 -0.000119044 0.000304888 4 6 0.006369553 -0.001669603 0.002461016 5 6 -0.007970119 0.000010950 -0.002805053 6 6 -0.007971659 -0.000077418 -0.002806770 7 1 0.000954347 0.000139061 0.000353715 8 1 0.000069383 -0.000060974 -0.000053004 9 1 0.000069007 0.000061452 -0.000052804 10 1 0.000954519 -0.000131149 0.000353246 11 1 -0.000631402 -0.000010197 -0.000226159 12 1 -0.000631512 0.000005036 -0.000226329 13 1 0.000350529 -0.000236899 0.000121979 14 1 0.000349303 0.000239934 0.000122456 15 1 -0.000512923 -0.000007346 -0.000159018 16 1 -0.000513145 0.000002937 -0.000159258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007971659 RMS 0.002281205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002499163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 3.65913 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585330 1.496641 0.607136 2 6 0 1.250431 0.738258 -0.271218 3 6 0 1.256497 -0.728298 -0.271404 4 6 0 0.597671 -1.492388 0.606731 5 6 0 -1.750353 -0.671298 -0.352336 6 6 0 -1.755770 0.657816 -0.352309 7 1 0 0.548289 2.574135 0.548471 8 1 0 1.810175 1.197677 -1.090484 9 1 0 1.820058 -1.182860 -1.090764 10 1 0 0.569562 -2.570137 0.547792 11 1 0 -2.109915 -1.270330 0.472593 12 1 0 -2.120223 1.253863 0.472639 13 1 0 0.056527 -1.097136 1.456255 14 1 0 0.047531 1.096699 1.456590 15 1 0 -1.400146 -1.262943 -1.187730 16 1 0 -1.410407 1.252332 -1.187681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337538 0.000000 3 C 2.484482 1.466568 0.000000 4 C 2.989054 2.484485 1.337537 0.000000 5 C 3.328056 3.316343 3.008479 2.665936 0.000000 6 C 2.665504 3.008370 3.316868 3.328936 1.329125 7 H 1.079726 2.129634 3.475603 4.067240 4.077750 8 H 2.114601 1.093424 2.164909 3.403991 4.088433 9 H 3.403989 2.164907 1.093425 2.114599 3.681685 10 H 4.067241 3.475605 2.129632 1.079726 3.130148 11 H 3.865045 3.984922 3.489994 2.719986 1.081033 12 H 2.719751 3.490054 3.985574 3.866112 2.126883 13 H 2.779985 2.788949 2.135597 1.082013 2.591748 14 H 1.082014 2.135596 2.788938 2.779979 3.103291 15 H 3.844341 3.445338 2.860639 2.695183 1.081930 16 H 2.695185 2.860810 3.445989 3.845228 2.124551 6 7 8 9 10 6 C 0.000000 7 H 3.129277 0.000000 8 H 3.681347 2.484586 0.000000 9 H 4.089003 4.291795 2.380558 0.000000 10 H 4.078851 5.144316 4.291793 2.484581 0.000000 11 H 2.126882 4.674582 4.888903 4.230416 2.979052 12 H 1.081035 2.978225 4.230193 4.889546 4.675849 13 H 3.104059 3.813678 3.850627 3.099144 1.805060 14 H 2.591646 1.805065 3.099145 3.850617 3.813675 15 H 2.124549 4.640470 4.046019 3.222658 2.932668 16 H 1.081930 2.932214 3.222512 4.046660 4.641488 11 12 13 14 15 11 H 0.000000 12 H 2.524214 0.000000 13 H 2.385594 3.351558 0.000000 14 H 3.350469 2.385794 2.193853 0.000000 15 H 1.805686 3.099943 3.023251 3.828329 0.000000 16 H 3.099943 1.805687 3.829138 3.023570 2.515295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509515 3.0760085 2.0729736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6047361087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790332076299E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-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 0.005500866 0.001334084 0.002096168 2 6 0.001370579 0.000096775 0.000301205 3 6 0.001369934 -0.000085508 0.000300683 4 6 0.005504488 -0.001288160 0.002092438 5 6 -0.007027608 -0.000001083 -0.002420865 6 6 -0.007028327 -0.000057372 -0.002422070 7 1 0.000798873 0.000101061 0.000290073 8 1 0.000064550 -0.000048652 -0.000045093 9 1 0.000064210 0.000049115 -0.000044975 10 1 0.000798868 -0.000094457 0.000289694 11 1 -0.000580366 -0.000007314 -0.000202245 12 1 -0.000580389 0.000002580 -0.000202364 13 1 0.000334899 -0.000190554 0.000124320 14 1 0.000333916 0.000193437 0.000124704 15 1 -0.000462191 -0.000005288 -0.000140746 16 1 -0.000462301 0.000001334 -0.000140925 ------------------------------------------------------------------- Cartesian Forces: Max 0.007028327 RMS 0.001990969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000305 at pt 67 Maximum DWI gradient std dev = 0.002523240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 3.92054 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599936 1.499959 0.612740 2 6 0 1.254379 0.738460 -0.270425 3 6 0 1.260443 -0.728468 -0.270612 4 6 0 0.612286 -1.495584 0.612325 5 6 0 -1.769280 -0.671245 -0.358766 6 6 0 -1.774697 0.657606 -0.358742 7 1 0 0.572945 2.577961 0.557381 8 1 0 1.812372 1.196235 -1.092082 9 1 0 1.822244 -1.181402 -1.092359 10 1 0 0.594224 -2.573758 0.556689 11 1 0 -2.128526 -1.270527 0.466054 12 1 0 -2.138833 1.253908 0.466096 13 1 0 0.067383 -1.102782 1.460340 14 1 0 0.058357 1.102438 1.460686 15 1 0 -1.414825 -1.263180 -1.192109 16 1 0 -1.425089 1.252443 -1.192065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337219 0.000000 3 C 2.486457 1.466941 0.000000 4 C 2.995569 2.486461 1.337218 0.000000 5 C 3.357251 3.337302 3.031545 2.700816 0.000000 6 C 2.700411 3.031442 3.337821 3.358108 1.328862 7 H 1.079760 2.129173 3.477169 4.074106 4.108854 8 H 2.113922 1.093634 2.164237 3.404571 4.105297 9 H 3.404570 2.164236 1.093635 2.113920 3.701008 10 H 4.074107 3.477170 2.129171 1.079759 3.169190 11 H 3.891223 4.002809 3.510216 2.753924 1.080983 12 H 2.753707 3.510276 4.003453 3.892268 2.126777 13 H 2.788602 2.791895 2.135344 1.081823 2.620820 14 H 1.081824 2.135343 2.791884 2.788597 3.129954 15 H 3.866740 3.461317 2.879607 2.723816 1.081890 16 H 2.723841 2.879783 3.461960 3.867606 2.124484 6 7 8 9 10 6 C 0.000000 7 H 3.168355 0.000000 8 H 3.700673 2.483158 0.000000 9 H 4.105865 4.291293 2.377658 0.000000 10 H 4.109929 5.151764 4.291291 2.483153 0.000000 11 H 2.126776 4.702887 4.903405 4.247962 3.019933 12 H 1.080985 3.019138 4.247737 4.904044 4.704130 13 H 3.130700 3.823454 3.852963 3.098707 1.804970 14 H 2.620741 1.804974 3.098708 3.852954 3.823451 15 H 2.124483 4.665438 4.058760 3.239638 2.968533 16 H 1.081890 2.968113 3.239493 4.059398 4.666432 11 12 13 14 15 11 H 0.000000 12 H 2.524456 0.000000 13 H 2.416353 3.377854 0.000000 14 H 3.376791 2.416568 2.205238 0.000000 15 H 1.805250 3.099929 3.042721 3.847562 0.000000 16 H 3.099929 1.805250 3.848351 3.043058 2.515644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0362652 3.0226507 2.0474772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2771533802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000178 0.000001 0.000013 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779811888390E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-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 0.004720412 0.000998856 0.001769389 2 6 0.001355965 0.000072138 0.000289278 3 6 0.001355256 -0.000060998 0.000288723 4 6 0.004722674 -0.000959540 0.001766476 5 6 -0.006169356 -0.000008533 -0.002074458 6 6 -0.006169511 -0.000042676 -0.002075286 7 1 0.000657919 0.000071029 0.000235387 8 1 0.000060468 -0.000037486 -0.000037991 9 1 0.000060170 0.000037933 -0.000037931 10 1 0.000657791 -0.000065606 0.000235082 11 1 -0.000528175 -0.000005154 -0.000179239 12 1 -0.000528138 0.000000853 -0.000179319 13 1 0.000314904 -0.000146957 0.000122218 14 1 0.000314166 0.000149654 0.000122522 15 1 -0.000412259 -0.000003716 -0.000122361 16 1 -0.000412286 0.000000203 -0.000122492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169511 RMS 0.001729675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002510203 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 4.18195 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614353 1.502778 0.618195 2 6 0 1.258866 0.738626 -0.269556 3 6 0 1.264927 -0.728597 -0.269744 4 6 0 0.626708 -1.498283 0.617772 5 6 0 -1.788427 -0.671215 -0.365105 6 6 0 -1.793844 0.657417 -0.365083 7 1 0 0.596223 2.581143 0.565710 8 1 0 1.814774 1.194982 -1.093657 9 1 0 1.824634 -1.180130 -1.093932 10 1 0 0.617503 -2.576747 0.565008 11 1 0 -2.147991 -1.270680 0.459392 12 1 0 -2.158295 1.253902 0.459432 13 1 0 0.079093 -1.107706 1.464856 14 1 0 0.070043 1.107462 1.465213 15 1 0 -1.429858 -1.263394 -1.196469 16 1 0 -1.440123 1.252529 -1.196428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 C 2.488115 1.467235 0.000000 4 C 3.001086 2.488118 1.336946 0.000000 5 C 3.386219 3.358984 3.055382 2.735501 0.000000 6 C 2.735121 3.055284 3.359495 3.387052 1.328643 7 H 1.079793 2.128763 3.478437 4.079871 4.138938 8 H 2.113335 1.093818 2.163636 3.405020 4.122685 9 H 3.405019 2.163635 1.093819 2.113334 3.720806 10 H 4.079873 3.478439 2.128762 1.079793 3.206970 11 H 3.917631 4.021859 3.531786 2.788520 1.080945 12 H 2.788319 3.531844 4.022494 3.918653 2.126674 13 H 2.796062 2.794457 2.135126 1.081658 2.650833 14 H 1.081659 2.135125 2.794447 2.796058 3.157161 15 H 3.888896 3.478001 2.899430 2.752473 1.081856 16 H 2.752518 2.899609 3.478635 3.889740 2.124431 6 7 8 9 10 6 C 0.000000 7 H 3.206168 0.000000 8 H 3.720473 2.481896 0.000000 9 H 4.123250 4.290755 2.375133 0.000000 10 H 4.139985 5.157933 4.290753 2.481892 0.000000 11 H 2.126673 4.730598 4.918837 4.266471 3.060216 12 H 1.080946 3.059449 4.266243 4.919470 4.731815 13 H 3.157884 3.831904 3.854990 3.098315 1.804908 14 H 2.650773 1.804911 3.098316 3.854983 3.831902 15 H 2.124430 4.689428 4.072078 3.257172 3.003229 16 H 1.081856 3.002840 3.257027 4.072711 4.690398 11 12 13 14 15 11 H 0.000000 12 H 2.524604 0.000000 13 H 2.448964 3.404993 0.000000 14 H 3.403955 2.449190 2.215186 0.000000 15 H 1.804895 3.099904 3.063303 3.867196 0.000000 16 H 3.099904 1.804895 3.867966 3.063654 2.515944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0233493 2.9696272 2.0222239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9532960169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770700556676E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=4.68D-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=2.91D-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 0.004022136 0.000716835 0.001482965 2 6 0.001328775 0.000053864 0.000270922 3 6 0.001328031 -0.000042949 0.000270377 4 6 0.004023195 -0.000683398 0.001480699 5 6 -0.005392688 -0.000012839 -0.001764662 6 6 -0.005392469 -0.000031850 -0.001765215 7 1 0.000534085 0.000047948 0.000189726 8 1 0.000057596 -0.000027671 -0.000031211 9 1 0.000057343 0.000028107 -0.000031192 10 1 0.000533878 -0.000043555 0.000189482 11 1 -0.000476504 -0.000003559 -0.000157635 12 1 -0.000476429 -0.000000317 -0.000157689 13 1 0.000291143 -0.000107771 0.000116170 14 1 0.000290633 0.000110252 0.000116408 15 1 -0.000364378 -0.000002501 -0.000104527 16 1 -0.000364347 -0.000000597 -0.000104618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392688 RMS 0.001496353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000300 at pt 45 Maximum DWI gradient std dev = 0.002465218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 4.44336 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628546 1.505072 0.623488 2 6 0 1.263932 0.738762 -0.268620 3 6 0 1.269990 -0.728692 -0.268810 4 6 0 0.640904 -1.500459 0.623057 5 6 0 -1.807796 -0.671204 -0.371334 6 6 0 -1.813212 0.657246 -0.371314 7 1 0 0.618002 2.583687 0.573494 8 1 0 1.817459 1.193942 -1.095178 9 1 0 1.827309 -1.179070 -1.095452 10 1 0 0.639278 -2.579111 0.572781 11 1 0 -2.168270 -1.270798 0.452635 12 1 0 -2.178569 1.253855 0.452672 13 1 0 0.091549 -1.111788 1.469713 14 1 0 0.082480 1.111651 1.470079 15 1 0 -1.445179 -1.263589 -1.200756 16 1 0 -1.455442 1.252594 -1.200718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336714 0.000000 3 C 2.489447 1.467466 0.000000 4 C 3.005557 2.489450 1.336713 0.000000 5 C 3.414911 3.381430 3.080030 2.769948 0.000000 6 C 2.769589 3.079936 3.381932 3.415720 1.328461 7 H 1.079825 2.128411 3.479428 4.084511 4.167915 8 H 2.112848 1.093974 2.163129 3.405350 4.140676 9 H 3.405349 2.163128 1.093975 2.112847 3.741158 10 H 4.084512 3.479429 2.128409 1.079825 3.243399 11 H 3.944215 4.042098 3.554715 2.823694 1.080916 12 H 2.823506 3.554771 4.042721 3.945213 2.126573 13 H 2.802217 2.796573 2.134936 1.081518 2.681620 14 H 1.081519 2.134935 2.796565 2.802213 3.184732 15 H 3.910714 3.495363 2.920065 2.781032 1.081828 16 H 2.781093 2.920244 3.495987 3.911537 2.124389 6 7 8 9 10 6 C 0.000000 7 H 3.242629 0.000000 8 H 3.740828 2.480837 0.000000 9 H 4.141234 4.290238 2.373032 0.000000 10 H 4.168936 5.162843 4.290236 2.480833 0.000000 11 H 2.126572 4.757623 4.935251 4.285982 3.099750 12 H 1.080917 3.099010 4.285752 4.935876 4.758815 13 H 3.185432 3.838867 3.856660 3.097977 1.804863 14 H 2.681578 1.804866 3.097977 3.856653 3.838866 15 H 2.124389 4.712347 4.086001 3.275272 3.036609 16 H 1.081827 3.036249 3.275127 4.086627 4.713291 11 12 13 14 15 11 H 0.000000 12 H 2.524674 0.000000 13 H 2.483247 3.432795 0.000000 14 H 3.431783 2.483482 2.223457 0.000000 15 H 1.804609 3.099873 3.084798 3.887012 0.000000 16 H 3.099872 1.804609 3.887761 3.085162 2.516203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122480 2.9170002 1.9972338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6337448999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000052 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762842186473E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=8.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003404133 0.000487171 0.001233819 2 6 0.001287677 0.000040168 0.000248240 3 6 0.001286928 -0.000029590 0.000247724 4 6 0.003404203 -0.000458911 0.001232066 5 6 -0.004694336 -0.000015047 -0.001489997 6 6 -0.004693898 -0.000023807 -0.001490360 7 1 0.000428504 0.000030666 0.000152509 8 1 0.000056064 -0.000019367 -0.000024559 9 1 0.000055853 0.000019799 -0.000024565 10 1 0.000428249 -0.000027150 0.000152311 11 1 -0.000426677 -0.000002381 -0.000137789 12 1 -0.000426578 -0.000001086 -0.000137821 13 1 0.000264403 -0.000074245 0.000106823 14 1 0.000264097 0.000076490 0.000107006 15 1 -0.000319347 -0.000001539 -0.000087674 16 1 -0.000319277 -0.000001172 -0.000087735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694336 RMS 0.001289661 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 = 0.000000288 at pt 45 Maximum DWI gradient std dev = 0.002401897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 4.70476 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642480 1.506836 0.628601 2 6 0 1.269604 0.738874 -0.267627 3 6 0 1.275658 -0.728758 -0.267819 4 6 0 0.654836 -1.502107 0.628163 5 6 0 -1.827380 -0.671208 -0.377432 6 6 0 -1.832793 0.657088 -0.377412 7 1 0 0.638246 2.585621 0.580784 8 1 0 1.820532 1.193130 -1.096592 9 1 0 1.830372 -1.178234 -1.096866 10 1 0 0.659513 -2.580877 0.580061 11 1 0 -2.189330 -1.270888 0.445803 12 1 0 -2.199622 1.253774 0.445839 13 1 0 0.104592 -1.114956 1.474791 14 1 0 0.095511 1.114929 1.475164 15 1 0 -1.460711 -1.263768 -1.204915 16 1 0 -1.470971 1.252641 -1.204879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336516 0.000000 3 C 2.490455 1.467645 0.000000 4 C 3.008968 2.490457 1.336515 0.000000 5 C 3.443282 3.404659 3.105507 2.804106 0.000000 6 C 2.803767 3.105416 3.405150 3.444068 1.328307 7 H 1.079852 2.128118 3.480162 4.088036 4.195762 8 H 2.112465 1.094099 2.162731 3.405573 4.159353 9 H 3.405573 2.162730 1.094100 2.112464 3.762155 10 H 4.088037 3.480163 2.128117 1.079852 3.278455 11 H 3.970934 4.063540 3.579009 2.859370 1.080897 12 H 2.859194 3.579062 4.064150 3.971908 2.126475 13 H 2.806983 2.798206 2.134768 1.081403 2.712961 14 H 1.081404 2.134767 2.798200 2.806979 3.212462 15 H 3.932104 3.513361 2.941445 2.809363 1.081804 16 H 2.809438 2.941623 3.513971 3.932904 2.124357 6 7 8 9 10 6 C 0.000000 7 H 3.277714 0.000000 8 H 3.761827 2.480004 0.000000 9 H 4.159904 4.289787 2.371384 0.000000 10 H 4.196756 5.166542 4.289786 2.480001 0.000000 11 H 2.126475 4.783938 4.952713 4.306555 3.138472 12 H 1.080898 3.137757 4.306322 4.953328 4.785105 13 H 3.213138 3.844256 3.857942 3.097699 1.804828 14 H 2.712935 1.804830 3.097699 3.857937 3.844254 15 H 2.124357 4.734145 4.100566 3.293967 3.068594 16 H 1.081804 3.068260 3.293822 4.101181 4.735065 11 12 13 14 15 11 H 0.000000 12 H 2.524684 0.000000 13 H 2.518970 3.461074 0.000000 14 H 3.460088 2.519212 2.229904 0.000000 15 H 1.804385 3.099838 3.106950 3.906770 0.000000 16 H 3.099837 1.804385 3.907498 3.107324 2.516430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0029678 2.8648553 1.9725235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3190243662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756088166569E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-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=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.002863339 0.000307945 0.001018412 2 6 0.001232786 0.000029804 0.000223726 3 6 0.001232053 -0.000019675 0.000223259 4 6 0.002862648 -0.000284198 0.001017053 5 6 -0.004070542 -0.000015921 -0.001248674 6 6 -0.004069987 -0.000017741 -0.001248898 7 1 0.000340928 0.000018093 0.000122610 8 1 0.000055716 -0.000012668 -0.000018068 9 1 0.000055546 0.000013102 -0.000018088 10 1 0.000340654 -0.000015300 0.000122451 11 1 -0.000379702 -0.000001495 -0.000119938 12 1 -0.000379594 -0.000001586 -0.000119956 13 1 0.000235702 -0.000047139 0.000095038 14 1 0.000235560 0.000049134 0.000095177 15 1 -0.000277600 -0.000000745 -0.000072033 16 1 -0.000277508 -0.000001609 -0.000072071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070542 RMS 0.001107911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 4.96616 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656122 1.508088 0.633510 2 6 0 1.275893 0.738970 -0.266582 3 6 0 1.281943 -0.728802 -0.266776 4 6 0 0.668473 -1.503246 0.633065 5 6 0 -1.847164 -0.671225 -0.383372 6 6 0 -1.852573 0.656941 -0.383354 7 1 0 0.656993 2.586988 0.587632 8 1 0 1.824117 1.192548 -1.097832 9 1 0 1.833948 -1.177623 -1.098107 10 1 0 0.678249 -2.582090 0.586901 11 1 0 -2.211151 -1.270959 0.438910 12 1 0 -2.221435 1.253667 0.438945 13 1 0 0.118024 -1.117199 1.479945 14 1 0 0.108938 1.117286 1.480325 15 1 0 -1.476368 -1.263934 -1.208883 16 1 0 -1.486623 1.252674 -1.208850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336347 0.000000 3 C 2.491153 1.467784 0.000000 4 C 3.011359 2.491155 1.336347 0.000000 5 C 3.471296 3.428670 3.131808 2.837927 0.000000 6 C 2.837607 3.131719 3.429150 3.472058 1.328178 7 H 1.079876 2.127884 3.480667 4.090502 4.222512 8 H 2.112184 1.094194 2.162450 3.405704 4.178804 9 H 3.405704 2.162450 1.094194 2.112183 3.783896 10 H 4.090503 3.480668 2.127883 1.079876 3.312181 11 H 3.997777 4.086197 3.604668 2.895494 1.080886 12 H 2.895327 3.604718 4.086794 3.998728 2.126381 13 H 2.810361 2.799353 2.134618 1.081310 2.744596 14 H 1.081311 2.134618 2.799347 2.810359 3.240135 15 H 3.952977 3.531925 2.963480 2.837321 1.081786 16 H 2.837407 2.963656 3.532521 3.953755 2.124333 6 7 8 9 10 6 C 0.000000 7 H 3.311468 0.000000 8 H 3.783570 2.479402 0.000000 9 H 4.179346 4.289434 2.370192 0.000000 10 H 4.223479 5.169122 4.289432 2.479399 0.000000 11 H 2.126381 4.809586 4.971300 4.328274 3.176412 12 H 1.080887 3.175721 4.328038 4.971905 4.810727 13 H 3.240788 3.848079 3.858836 3.097482 1.804795 14 H 2.744584 1.804796 3.097483 3.858832 3.848078 15 H 2.124333 4.754818 4.115803 3.313293 3.099153 16 H 1.081786 3.098844 3.313146 4.116406 4.755712 11 12 13 14 15 11 H 0.000000 12 H 2.524647 0.000000 13 H 2.555866 3.489664 0.000000 14 H 3.488706 2.556113 2.234503 0.000000 15 H 1.804211 3.099803 3.129443 3.926225 0.000000 16 H 3.099802 1.804211 3.926933 3.129825 2.516628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954624 2.8132943 1.9480999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0095175596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750300153510E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002395290 0.000175669 0.000832940 2 6 0.001165692 0.000021906 0.000199828 3 6 0.001164995 -0.000012330 0.000199416 4 6 0.002394086 -0.000155814 0.000831887 5 6 -0.003517001 -0.000016020 -0.001038546 6 6 -0.003516411 -0.000013049 -0.001038682 7 1 0.000270007 0.000009294 0.000098620 8 1 0.000056186 -0.000007561 -0.000011925 9 1 0.000056049 0.000008003 -0.000011952 10 1 0.000269729 -0.000007086 0.000098492 11 1 -0.000336298 -0.000000791 -0.000104233 12 1 -0.000336187 -0.000001935 -0.000104240 13 1 0.000206200 -0.000026640 0.000081829 14 1 0.000206179 0.000028383 0.000081934 15 1 -0.000239310 -0.000000048 -0.000057672 16 1 -0.000239206 -0.000001982 -0.000057695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517001 RMS 0.000949118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 5.22756 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669445 1.508877 0.638183 2 6 0 1.282798 0.739051 -0.265482 3 6 0 1.288844 -0.728827 -0.265678 4 6 0 0.681788 -1.503924 0.637733 5 6 0 -1.867130 -0.671253 -0.389131 6 6 0 -1.872535 0.656804 -0.389113 7 1 0 0.674352 2.587858 0.594075 8 1 0 1.828344 1.192180 -1.098823 9 1 0 1.838166 -1.177222 -1.099100 10 1 0 0.695591 -2.582816 0.593335 11 1 0 -2.233735 -1.271016 0.431961 12 1 0 -2.244011 1.253540 0.431995 13 1 0 0.131621 -1.118578 1.485022 14 1 0 0.122536 1.118780 1.485409 15 1 0 -1.492043 -1.264087 -1.212592 16 1 0 -1.502291 1.252694 -1.212559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336205 0.000000 3 C 2.491574 1.467891 0.000000 4 C 3.012826 2.491575 1.336204 0.000000 5 C 3.498935 3.453447 3.158912 2.871371 0.000000 6 C 2.871067 3.158825 3.453915 3.499675 1.328067 7 H 1.079894 2.127706 3.480974 4.092022 4.248249 8 H 2.111998 1.094259 2.162281 3.405758 4.199116 9 H 3.405758 2.162280 1.094260 2.111997 3.806479 10 H 4.092022 3.480975 2.127705 1.079894 3.344675 11 H 4.024771 4.110085 3.631698 2.932041 1.080882 12 H 2.931883 3.631743 4.110668 4.025697 2.126291 13 H 2.812456 2.800047 2.134484 1.081238 2.776249 14 H 1.081238 2.134484 2.800042 2.812454 3.267551 15 H 3.973251 3.550961 2.986047 2.864745 1.081772 16 H 2.864841 2.986219 3.551541 3.974005 2.124314 6 7 8 9 10 6 C 0.000000 7 H 3.343989 0.000000 8 H 3.806156 2.479016 0.000000 9 H 4.199647 4.289188 2.369422 0.000000 10 H 4.249190 5.170718 4.289187 2.479014 0.000000 11 H 2.126291 4.834682 4.991104 4.351244 3.213691 12 H 1.080883 3.213022 4.351005 4.991696 4.835796 13 H 3.268181 3.850456 3.859369 3.097325 1.804761 14 H 2.776250 1.804762 3.097325 3.859365 3.850455 15 H 2.124314 4.774388 4.131726 3.333274 3.128284 16 H 1.081772 3.127997 3.333126 4.132313 4.775256 11 12 13 14 15 11 H 0.000000 12 H 2.524577 0.000000 13 H 2.593662 3.518443 0.000000 14 H 3.517512 2.593914 2.237377 0.000000 15 H 1.804081 3.099769 3.151917 3.945140 0.000000 16 H 3.099768 1.804081 3.945826 3.152305 2.516801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896253 2.7624253 1.9239549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7053975687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000126 -0.000001 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745352042570E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-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 0.001994211 0.000085014 0.000673687 2 6 0.001089158 0.000015868 0.000178421 3 6 0.001088510 -0.000006924 0.000178069 4 6 0.001992718 -0.000068485 0.000672864 5 6 -0.003028880 -0.000015748 -0.000857149 6 6 -0.003028302 -0.000009278 -0.000857227 7 1 0.000213634 0.000003503 0.000079124 8 1 0.000057023 -0.000003933 -0.000006360 9 1 0.000056915 0.000004384 -0.000006388 10 1 0.000213366 -0.000001757 0.000079021 11 1 -0.000296894 -0.000000168 -0.000090751 12 1 -0.000296787 -0.000002237 -0.000090753 13 1 0.000177053 -0.000012375 0.000068212 14 1 0.000177114 0.000013869 0.000068292 15 1 -0.000204473 0.000000618 -0.000044526 16 1 -0.000204366 -0.000002354 -0.000044536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028880 RMS 0.000811105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002249202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 5.48897 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682430 1.509278 0.642584 2 6 0 1.290309 0.739123 -0.264315 3 6 0 1.296350 -0.728838 -0.264514 4 6 0 0.694762 -1.504218 0.642127 5 6 0 -1.887259 -0.671289 -0.394680 6 6 0 -1.892660 0.656674 -0.394662 7 1 0 0.690469 2.588320 0.600114 8 1 0 1.833345 1.191995 -1.099487 9 1 0 1.843159 -1.176998 -1.099766 10 1 0 0.711690 -2.583145 0.599366 11 1 0 -2.257117 -1.271064 0.424944 12 1 0 -2.267384 1.253399 0.424978 13 1 0 0.145154 -1.119223 1.489870 14 1 0 0.136076 1.119540 1.490262 15 1 0 -1.507602 -1.264228 -1.215956 16 1 0 -1.517842 1.252703 -1.215924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336084 0.000000 3 C 2.491763 1.467973 0.000000 4 C 3.013521 2.491765 1.336084 0.000000 5 C 3.526200 3.478965 3.186789 2.904406 0.000000 6 C 2.904118 3.186703 3.479420 3.526916 1.327973 7 H 1.079907 2.127575 3.481121 4.092755 4.273095 8 H 2.111891 1.094300 2.162208 3.405753 4.220364 9 H 3.405753 2.162207 1.094301 2.111891 3.830001 10 H 4.092756 3.481122 2.127574 1.079907 3.376071 11 H 4.051988 4.135235 3.660122 2.969027 1.080884 12 H 2.968877 3.660162 4.135803 4.052890 2.126207 13 H 2.813463 2.800356 2.134365 1.081183 2.807646 14 H 1.081183 2.134365 2.800352 2.813461 3.294535 15 H 3.992836 3.570342 3.008991 2.891448 1.081763 16 H 2.891553 3.009159 3.570905 3.993567 2.124301 6 7 8 9 10 6 C 0.000000 7 H 3.375410 0.000000 8 H 3.829681 2.478817 0.000000 9 H 4.220884 4.289045 2.369013 0.000000 10 H 4.274009 5.171508 4.289044 2.478815 0.000000 11 H 2.126207 4.859403 5.012228 4.375598 3.250507 12 H 1.080884 3.249859 4.375357 5.012808 4.860490 13 H 3.295141 3.851611 3.859597 3.097220 1.804724 14 H 2.807660 1.804724 3.097220 3.859594 3.851610 15 H 2.124301 4.792885 4.148315 3.353909 3.155977 16 H 1.081762 3.155710 3.353759 4.148887 4.793727 11 12 13 14 15 11 H 0.000000 12 H 2.524484 0.000000 13 H 2.632115 3.547347 0.000000 14 H 3.546444 2.632370 2.238781 0.000000 15 H 1.803988 3.099739 3.173976 3.963287 0.000000 16 H 3.099738 1.803988 3.963951 3.174370 2.516951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9852945 2.7123542 1.9000650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4066094420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000176 -0.000001 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741130793490E-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=1.54D-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=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 0.001653320 0.000028945 0.000537337 2 6 0.001006625 0.000011208 0.000160441 3 6 0.001006036 -0.000002947 0.000160150 4 6 0.001651732 -0.000015236 0.000536687 5 6 -0.002600935 -0.000015416 -0.000701764 6 6 -0.002600398 -0.000006070 -0.000701806 7 1 0.000169366 0.000000072 0.000062950 8 1 0.000057811 -0.000001571 -0.000001546 9 1 0.000057727 0.000002030 -0.000001572 10 1 0.000169117 0.000001312 0.000062867 11 1 -0.000261639 0.000000471 -0.000079531 12 1 -0.000261538 -0.000002587 -0.000079528 13 1 0.000149258 -0.000003484 0.000055046 14 1 0.000149362 0.000004744 0.000055109 15 1 -0.000172974 0.000001329 -0.000032418 16 1 -0.000172868 -0.000002800 -0.000032421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600935 RMS 0.000691657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002263530 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 5.75037 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695059 1.509388 0.646667 2 6 0 1.298410 0.739188 -0.263063 3 6 0 1.304446 -0.728836 -0.263263 4 6 0 0.707378 -1.504223 0.646205 5 6 0 -1.907534 -0.671332 -0.399993 6 6 0 -1.912929 0.656550 -0.399975 7 1 0 0.705510 2.588478 0.605715 8 1 0 1.839243 1.191952 -1.099750 9 1 0 1.849050 -1.176908 -1.100031 10 1 0 0.726709 -2.583179 0.604959 11 1 0 -2.281375 -1.271110 0.417830 12 1 0 -2.291632 1.253248 0.417863 13 1 0 0.158399 -1.119312 1.494341 14 1 0 0.149332 1.119741 1.494739 15 1 0 -1.522880 -1.264357 -1.218872 16 1 0 -1.533112 1.252702 -1.218841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335982 0.000000 3 C 2.491781 1.468036 0.000000 4 C 3.013636 2.491782 1.335982 0.000000 5 C 3.553101 3.505195 3.215403 2.937006 0.000000 6 C 2.936733 3.215319 3.505637 3.553793 1.327893 7 H 1.079917 2.127482 3.481152 4.092901 4.297186 8 H 2.111846 1.094322 2.162208 3.405706 4.242620 9 H 3.405706 2.162208 1.094323 2.111845 3.854554 10 H 4.092902 3.481153 2.127482 1.079917 3.406512 11 H 4.079546 4.161703 3.689995 3.006516 1.080890 12 H 3.006374 3.690030 4.162255 4.080423 2.126130 13 H 2.813649 2.800378 2.134260 1.081142 2.838532 14 H 1.081143 2.134260 2.800375 2.813647 3.320941 15 H 4.011627 3.589909 3.032119 2.917208 1.081758 16 H 2.917320 3.032281 3.590454 4.012335 2.124291 6 7 8 9 10 6 C 0.000000 7 H 3.405875 0.000000 8 H 3.854237 2.478760 0.000000 9 H 4.243128 4.288984 2.368880 0.000000 10 H 4.298072 5.171700 4.288983 2.478758 0.000000 11 H 2.126130 4.883973 5.034800 4.401498 3.287113 12 H 1.080891 3.286485 4.401254 5.035366 4.885034 13 H 3.321524 3.851843 3.859596 3.097157 1.804683 14 H 2.838558 1.804684 3.097158 3.859594 3.851842 15 H 2.124291 4.810320 4.165515 3.375157 3.182185 16 H 1.081758 3.181938 3.375005 4.166070 4.811135 11 12 13 14 15 11 H 0.000000 12 H 2.524379 0.000000 13 H 2.671032 3.576381 0.000000 14 H 3.575505 2.671290 2.239072 0.000000 15 H 1.803927 3.099713 3.195194 3.980440 0.000000 16 H 3.099712 1.803927 3.981083 3.195593 2.517080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822727 2.6631786 1.8763963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1129312521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000219 -0.000001 -0.000012 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737536200067E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=4.84D-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=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-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 0.001365322 -0.000000715 0.000421116 2 6 0.000921669 0.000007587 0.000145863 3 6 0.000921138 -0.000000029 0.000145623 4 6 0.001363790 0.000012045 0.000420598 5 6 -0.002227641 -0.000015276 -0.000569537 6 6 -0.002227172 -0.000003126 -0.000569559 7 1 0.000134774 -0.000001595 0.000049298 8 1 0.000058251 -0.000000205 0.000002432 9 1 0.000058187 0.000000668 0.000002411 10 1 0.000134552 0.000002697 0.000049231 11 1 -0.000230468 0.000001237 -0.000070613 12 1 -0.000230372 -0.000003099 -0.000070608 13 1 0.000123549 0.000001215 0.000042926 14 1 0.000123673 -0.000000171 0.000042977 15 1 -0.000144678 0.000002177 -0.000021081 16 1 -0.000144574 -0.000003411 -0.000021078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227641 RMS 0.000588637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002398204 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 6.01177 # 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 0.707317 1.509310 0.650382 2 6 0 1.307088 0.739247 -0.261700 3 6 0 1.313119 -0.728825 -0.261902 4 6 0 0.719621 -1.504043 0.649916 5 6 0 -1.927935 -0.671382 -0.405039 6 6 0 -1.933325 0.656431 -0.405022 7 1 0 0.719627 2.588439 0.610817 8 1 0 1.846157 1.192003 -1.099541 9 1 0 1.855958 -1.176904 -1.099824 10 1 0 0.740804 -2.583024 0.610054 11 1 0 -2.306631 -1.271157 0.410563 12 1 0 -2.316878 1.253090 0.410596 13 1 0 0.171143 -1.119044 1.498299 14 1 0 0.162090 1.119582 1.498702 15 1 0 -1.537668 -1.264474 -1.221211 16 1 0 -1.547892 1.252693 -1.221180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335895 0.000000 3 C 2.491688 1.468085 0.000000 4 C 3.013378 2.491689 1.335895 0.000000 5 C 3.579648 3.532108 3.244721 2.969143 0.000000 6 C 2.968884 3.244638 3.532537 3.580317 1.327823 7 H 1.079925 2.127417 3.481108 4.092669 4.320646 8 H 2.111841 1.094331 2.162255 3.405635 4.265947 9 H 3.405634 2.162255 1.094332 2.111841 3.880222 10 H 4.092669 3.481108 2.127417 1.079925 3.436125 11 H 4.107601 4.189585 3.721413 3.044623 1.080901 12 H 3.044487 3.721444 4.190121 4.108453 2.126059 13 H 2.813306 2.800217 2.134171 1.081113 2.868663 14 H 1.081113 2.134171 2.800214 2.813305 3.346638 15 H 4.029478 3.609459 3.055189 2.941746 1.081759 16 H 2.941864 3.055345 3.609987 4.030163 2.124284 6 7 8 9 10 6 C 0.000000 7 H 3.435512 0.000000 8 H 3.879908 2.478796 0.000000 9 H 4.266443 4.288980 2.368927 0.000000 10 H 4.321506 5.171506 4.288979 2.478794 0.000000 11 H 2.126059 4.908648 5.058974 4.429142 3.323801 12 H 1.080902 3.323193 4.428895 5.059526 4.909681 13 H 3.347198 3.851479 3.859454 3.097126 1.804641 14 H 2.868700 1.804641 3.097126 3.859452 3.851479 15 H 2.124284 4.826660 4.183223 3.396925 3.206796 16 H 1.081759 3.206567 3.396770 4.183761 4.827450 11 12 13 14 15 11 H 0.000000 12 H 2.524267 0.000000 13 H 2.710290 3.605602 0.000000 14 H 3.604755 2.710550 2.238644 0.000000 15 H 1.803894 3.099692 3.215109 3.996352 0.000000 16 H 3.099692 1.803895 3.996972 3.215512 2.517188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803598 2.6149877 1.8529147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8241106841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000256 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734479905539E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=4.85D-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=9.75D-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 0.001122988 -0.000012372 0.000322762 2 6 0.000837528 0.000004774 0.000133934 3 6 0.000837064 0.000002085 0.000133750 4 6 0.001121597 0.000021703 0.000322340 5 6 -0.001903495 -0.000015586 -0.000457623 6 6 -0.001903103 -0.000000139 -0.000457636 7 1 0.000107689 -0.000002065 0.000037729 8 1 0.000058182 0.000000457 0.000005598 9 1 0.000058133 0.000000006 0.000005582 10 1 0.000107496 0.000002948 0.000037675 11 1 -0.000203114 0.000002280 -0.000064100 12 1 -0.000203023 -0.000003917 -0.000064093 13 1 0.000100381 0.000003022 0.000032151 14 1 0.000100502 -0.000002173 0.000032194 15 1 -0.000119463 0.000003292 -0.000010135 16 1 -0.000119362 -0.000004315 -0.000010129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903495 RMS 0.000500094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002838772 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 6.27317 # 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 0.719178 1.509137 0.653679 2 6 0 1.316330 0.739304 -0.260204 3 6 0 1.322356 -0.728806 -0.260408 4 6 0 0.731467 -1.503771 0.653208 5 6 0 -1.948439 -0.671436 -0.409786 6 6 0 -1.953824 0.656316 -0.409769 7 1 0 0.732947 2.588300 0.615346 8 1 0 1.854199 1.192105 -1.098795 9 1 0 1.863994 -1.176942 -1.099079 10 1 0 0.754101 -2.582774 0.614576 11 1 0 -2.333064 -1.271209 0.403060 12 1 0 -2.343302 1.252927 0.403093 13 1 0 0.183184 -1.118603 1.501614 14 1 0 0.174147 1.119243 1.502022 15 1 0 -1.551698 -1.264577 -1.222805 16 1 0 -1.561913 1.252676 -1.222775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.491539 1.468122 0.000000 4 C 3.012934 2.491540 1.335820 0.000000 5 C 3.605834 3.559674 3.274707 3.000772 0.000000 6 C 3.000528 3.274625 3.560088 3.606479 1.327763 7 H 1.079931 2.127372 3.481025 4.092247 4.343571 8 H 2.111859 1.094334 2.162325 3.405553 4.290405 9 H 3.405553 2.162325 1.094334 2.111858 3.907084 10 H 4.092247 3.481026 2.127371 1.079931 3.465004 11 H 4.136341 4.219023 3.754529 3.083507 1.080917 12 H 3.083378 3.754554 4.219543 4.137167 2.125997 13 H 2.812704 2.799971 2.134098 1.081092 2.897796 14 H 1.081093 2.134098 2.799970 2.812703 3.371485 15 H 4.046179 3.628736 3.077897 2.964707 1.081767 16 H 2.964832 3.078048 3.629246 4.046839 2.124279 6 7 8 9 10 6 C 0.000000 7 H 3.464414 0.000000 8 H 3.906773 2.478879 0.000000 9 H 4.290888 4.289006 2.369068 0.000000 10 H 4.344404 5.171117 4.289005 2.478879 0.000000 11 H 2.125997 4.933690 5.084944 4.458767 3.360883 12 H 1.080917 3.360295 4.458518 5.085482 4.934697 13 H 3.372021 3.850823 3.859247 3.097116 1.804599 14 H 2.897845 1.804599 3.097116 3.859246 3.850823 15 H 2.124280 4.841804 4.201286 3.419056 3.229601 16 H 1.081766 3.229390 3.418898 4.201808 4.842567 11 12 13 14 15 11 H 0.000000 12 H 2.524156 0.000000 13 H 2.749839 3.635111 0.000000 14 H 3.634293 2.750102 2.237865 0.000000 15 H 1.803888 3.099679 3.233200 4.010714 0.000000 16 H 3.099678 1.803889 4.011312 3.233609 2.517274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793913 2.5678661 1.8295989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5400495079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000288 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731884065134E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919592 -0.000013612 0.000240299 2 6 0.000756815 0.000002643 0.000123670 3 6 0.000756416 0.000003547 0.000123532 4 6 0.000918386 0.000021268 0.000239947 5 6 -0.001623214 -0.000016674 -0.000363308 6 6 -0.001622902 0.000003263 -0.000363317 7 1 0.000086321 -0.000001856 0.000028030 8 1 0.000057552 0.000000678 0.000008065 9 1 0.000057517 -0.000000220 0.000008056 10 1 0.000086160 0.000002564 0.000027987 11 1 -0.000179148 0.000003811 -0.000060228 12 1 -0.000179056 -0.000005252 -0.000060219 13 1 0.000079955 0.000003137 0.000022771 14 1 0.000080069 -0.000002457 0.000022810 15 1 -0.000097281 0.000004873 0.000000947 16 1 -0.000097180 -0.000005712 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623214 RMS 0.000424287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.004003587 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 6.53457 # 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 0.730607 1.508941 0.656502 2 6 0 1.326133 0.739358 -0.258559 3 6 0 1.332154 -0.728780 -0.258764 4 6 0 0.742881 -1.503480 0.656027 5 6 0 -1.969012 -0.671495 -0.414191 6 6 0 -1.974393 0.656205 -0.414174 7 1 0 0.745552 2.588132 0.619237 8 1 0 1.863480 1.192226 -1.097449 9 1 0 1.873270 -1.176989 -1.097734 10 1 0 0.766683 -2.582501 0.618460 11 1 0 -2.360912 -1.271269 0.395199 12 1 0 -2.371140 1.252761 0.395232 13 1 0 0.194322 -1.118130 1.504154 14 1 0 0.185302 1.118866 1.504568 15 1 0 -1.564629 -1.264665 -1.223437 16 1 0 -1.574835 1.252653 -1.223406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 2.491379 1.468151 0.000000 4 C 3.012446 2.491380 1.335756 0.000000 5 C 3.631616 3.587856 3.305320 3.031820 0.000000 6 C 3.031589 3.305238 3.588257 3.632237 1.327711 7 H 1.079937 2.127337 3.480933 4.091778 4.366005 8 H 2.111884 1.094334 2.162397 3.405473 4.316050 9 H 3.405473 2.162397 1.094334 2.111884 3.935211 10 H 4.091778 3.480933 2.127337 1.079937 3.493184 11 H 4.165974 4.250214 3.789552 3.123378 1.080937 12 H 3.123256 3.789572 4.250718 4.166774 2.125943 13 H 2.812049 2.799717 2.134042 1.081079 2.925670 14 H 1.081079 2.134042 2.799715 2.812048 3.395305 15 H 4.061425 3.647410 3.099858 2.985636 1.081782 16 H 2.985766 3.100003 3.647903 4.062062 2.124276 6 7 8 9 10 6 C 0.000000 7 H 3.492617 0.000000 8 H 3.934901 2.478977 0.000000 9 H 4.316522 4.289041 2.369235 0.000000 10 H 4.366812 5.170676 4.289041 2.478976 0.000000 11 H 2.125944 4.959363 5.112953 4.490661 3.398680 12 H 1.080938 3.398111 4.490408 5.113477 4.960343 13 H 3.395817 3.850105 3.859037 3.097120 1.804559 14 H 2.925732 1.804559 3.097120 3.859036 3.850105 15 H 2.124277 4.855556 4.219492 3.441313 3.250276 16 H 1.081782 3.250081 3.441151 4.219998 4.856293 11 12 13 14 15 11 H 0.000000 12 H 2.524050 0.000000 13 H 2.789705 3.665028 0.000000 14 H 3.664239 2.789973 2.237014 0.000000 15 H 1.803910 3.099674 3.248866 4.023119 0.000000 16 H 3.099674 1.803910 4.023693 3.249280 2.517338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792707 2.5219035 1.8064524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2609869197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000316 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729679975905E-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.58D-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 0.000749234 -0.000010335 0.000171800 2 6 0.000681358 0.000001174 0.000114271 3 6 0.000681029 0.000004389 0.000114180 4 6 0.000748214 0.000016588 0.000171500 5 6 -0.001381897 -0.000019022 -0.000284080 6 6 -0.001381671 0.000007602 -0.000284090 7 1 0.000069286 -0.000001381 0.000020074 8 1 0.000056379 0.000000657 0.000010019 9 1 0.000056357 -0.000000209 0.000010019 10 1 0.000069154 0.000001950 0.000020040 11 1 -0.000157957 0.000006161 -0.000059471 12 1 -0.000157858 -0.000007428 -0.000059460 13 1 0.000062308 0.000002481 0.000014650 14 1 0.000062410 -0.000001947 0.000014687 15 1 -0.000078226 0.000007233 0.000012927 16 1 -0.000078117 -0.000007914 0.000012937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381897 RMS 0.000359688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006612291 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 6.79595 # 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 0.741551 1.508765 0.658796 2 6 0 1.336493 0.739411 -0.256757 3 6 0 1.342510 -0.728749 -0.256964 4 6 0 0.753810 -1.503212 0.658316 5 6 0 -1.989605 -0.671558 -0.418205 6 6 0 -1.994981 0.656098 -0.418188 7 1 0 0.757474 2.587979 0.622437 8 1 0 1.874105 1.192344 -1.095444 9 1 0 1.883892 -1.177023 -1.095729 10 1 0 0.778583 -2.582249 0.621655 11 1 0 -2.390476 -1.271340 0.386810 12 1 0 -2.400694 1.252593 0.386843 13 1 0 0.204352 -1.117709 1.505782 14 1 0 0.195350 1.118532 1.506202 15 1 0 -1.576028 -1.264734 -1.222821 16 1 0 -1.586224 1.252623 -1.222790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 2.491232 1.468173 0.000000 4 C 3.012002 2.491232 1.335702 0.000000 5 C 3.656905 3.616605 3.336505 3.062168 0.000000 6 C 3.061951 3.336423 3.616993 3.657503 1.327667 7 H 1.079944 2.127310 3.480847 4.091350 4.387934 8 H 2.111909 1.094335 2.162461 3.405401 4.342929 9 H 3.405401 2.162461 1.094335 2.111908 3.964658 10 H 4.091350 3.480848 2.127310 1.079944 3.520641 11 H 4.196731 4.283410 3.826753 3.164493 1.080964 12 H 3.164378 3.826767 4.283898 4.197506 2.125900 13 H 2.811465 2.799497 2.134003 1.081071 2.951986 14 H 1.081071 2.134003 2.799496 2.811464 3.417864 15 H 4.074794 3.665058 3.120580 3.003946 1.081809 16 H 3.004083 3.120718 3.665534 4.075408 2.124276 6 7 8 9 10 6 C 0.000000 7 H 3.520096 0.000000 8 H 3.964348 2.479068 0.000000 9 H 4.343391 4.289073 2.369387 0.000000 10 H 4.388715 5.170271 4.289073 2.479067 0.000000 11 H 2.125901 4.985925 5.143293 4.525156 3.437524 12 H 1.080965 3.436974 4.524899 5.143805 4.986878 13 H 3.418350 3.849463 3.858859 3.097132 1.804522 14 H 2.952062 1.804522 3.097133 3.858859 3.849463 15 H 2.124276 4.867607 4.237554 3.463364 3.268352 16 H 1.081808 3.268174 3.463196 4.238045 4.868319 11 12 13 14 15 11 H 0.000000 12 H 2.523953 0.000000 13 H 2.829988 3.695486 0.000000 14 H 3.694729 2.830262 2.236260 0.000000 15 H 1.803962 3.099681 3.261386 4.033026 0.000000 16 H 3.099681 1.803962 4.033577 3.261807 2.517377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799862 2.4772071 1.7835110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9876439612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000341 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727806802268E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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=9.67D-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 0.000606940 -0.000006373 0.000115245 2 6 0.000612247 0.000000423 0.000105397 3 6 0.000611986 0.000004564 0.000105351 4 6 0.000606083 0.000011457 0.000114983 5 6 -0.001175116 -0.000023379 -0.000217676 6 6 -0.001174992 0.000013667 -0.000217691 7 1 0.000055565 -0.000000913 0.000013698 8 1 0.000054705 0.000000506 0.000011700 9 1 0.000054694 -0.000000072 0.000011707 10 1 0.000055458 0.000001371 0.000013672 11 1 -0.000138699 0.000009845 -0.000062677 12 1 -0.000138580 -0.000010952 -0.000062665 13 1 0.000047373 0.000001627 0.000007535 14 1 0.000047462 -0.000001217 0.000007573 15 1 -0.000062627 0.000010868 0.000026917 16 1 -0.000062500 -0.000011422 0.000026930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175116 RMS 0.000304975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011549108 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 7.05732 # 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 0.751935 1.508625 0.660501 2 6 0 1.347405 0.739464 -0.254803 3 6 0 1.353418 -0.728713 -0.255010 4 6 0 0.764179 -1.502985 0.660017 5 6 0 -2.010142 -0.671624 -0.421765 6 6 0 -2.015513 0.655994 -0.421748 7 1 0 0.768702 2.587859 0.624910 8 1 0 1.886173 1.192452 -1.092721 9 1 0 1.895959 -1.177035 -1.093003 10 1 0 0.789789 -2.582036 0.624122 11 1 0 -2.422113 -1.271427 0.377659 12 1 0 -2.432322 1.252423 0.377693 13 1 0 0.213060 -1.117374 1.506352 14 1 0 0.204078 1.118273 1.506781 15 1 0 -1.585354 -1.264780 -1.220590 16 1 0 -1.595542 1.252588 -1.220559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 2.491109 1.468189 0.000000 4 C 3.011635 2.491109 1.335655 0.000000 5 C 3.681556 3.645842 3.368175 3.091645 0.000000 6 C 3.091442 3.368093 3.646218 3.682131 1.327628 7 H 1.079951 2.127289 3.480776 4.090998 4.409278 8 H 2.111930 1.094338 2.162513 3.405340 4.371067 9 H 3.405340 2.162513 1.094338 2.111930 3.995450 10 H 4.090998 3.480777 2.127289 1.079951 3.547276 11 H 4.228861 4.318906 3.866450 3.207148 1.081001 12 H 3.207042 3.866460 4.319379 4.229609 2.125870 13 H 2.810999 2.799330 2.133979 1.081069 2.976400 14 H 1.081069 2.133980 2.799329 2.810999 3.438864 15 H 4.085732 3.681143 3.139442 3.018895 1.081850 16 H 3.019039 3.139573 3.681603 4.086322 2.124277 6 7 8 9 10 6 C 0.000000 7 H 3.546752 0.000000 8 H 3.995140 2.479145 0.000000 9 H 4.371520 4.289098 2.369507 0.000000 10 H 4.410034 5.169938 4.289098 2.479145 0.000000 11 H 2.125870 5.013633 5.176296 4.562620 3.477751 12 H 1.081001 3.477220 4.562358 5.176797 5.014559 13 H 3.439323 3.848952 3.858728 3.097153 1.804489 14 H 2.976493 1.804489 3.097153 3.858727 3.848952 15 H 2.124278 4.877528 4.255096 3.484755 3.283205 16 H 1.081850 3.283040 3.484580 4.255575 4.878216 11 12 13 14 15 11 H 0.000000 12 H 2.523870 0.000000 13 H 2.870856 3.726641 0.000000 14 H 3.725917 2.871139 2.235665 0.000000 15 H 1.804054 3.099705 3.269898 4.039747 0.000000 16 H 3.099705 1.804054 4.040273 3.270330 2.517388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816077 2.4339195 1.7608481 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7213237806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000364 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726210367736E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488646 -0.000003702 0.000068521 2 6 0.000549951 0.000000522 0.000097184 3 6 0.000549759 0.000003942 0.000097181 4 6 0.000487917 0.000007816 0.000068284 5 6 -0.000998966 -0.000030903 -0.000162101 6 6 -0.000998954 0.000022645 -0.000162119 7 1 0.000044438 -0.000000591 0.000008684 8 1 0.000052566 0.000000257 0.000013382 9 1 0.000052564 0.000000159 0.000013399 10 1 0.000044350 0.000000960 0.000008663 11 1 -0.000120164 0.000015657 -0.000071228 12 1 -0.000120008 -0.000016610 -0.000071213 13 1 0.000035036 0.000000823 0.000001108 14 1 0.000035113 -0.000000516 0.000001150 15 1 -0.000051206 0.000016550 0.000044546 16 1 -0.000051042 -0.000017009 0.000044560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998966 RMS 0.000259062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020662714 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 7.31866 # 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 0.761664 1.508522 0.661554 2 6 0 1.358846 0.739517 -0.252707 3 6 0 1.364856 -0.728673 -0.252914 4 6 0 0.773892 -1.502800 0.661065 5 6 0 -2.030508 -0.671691 -0.424800 6 6 0 -2.035875 0.655893 -0.424783 7 1 0 0.779180 2.587775 0.626623 8 1 0 1.899759 1.192549 -1.089225 9 1 0 1.909547 -1.177025 -1.089503 10 1 0 0.800248 -2.581863 0.625830 11 1 0 -2.456212 -1.271531 0.367438 12 1 0 -2.466413 1.252251 0.367471 13 1 0 0.220226 -1.117122 1.505712 14 1 0 0.211265 1.118086 1.506150 15 1 0 -1.591966 -1.264799 -1.216278 16 1 0 -1.602145 1.252547 -1.216248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335615 0.000000 3 C 2.491010 1.468202 0.000000 4 C 3.011347 2.491011 1.335615 0.000000 5 C 3.705364 3.675438 3.400190 3.120017 0.000000 6 C 3.119828 3.400108 3.675804 3.705916 1.327595 7 H 1.079960 2.127273 3.480722 4.090723 4.429894 8 H 2.111949 1.094344 2.162552 3.405290 4.400438 9 H 3.405290 2.162552 1.094344 2.111949 4.027559 10 H 4.090723 3.480722 2.127273 1.079960 3.572921 11 H 4.262619 4.357013 3.908976 3.251657 1.081051 12 H 3.251559 3.908980 4.357471 4.263341 2.125855 13 H 2.810652 2.799214 2.133971 1.081074 2.998514 14 H 1.081074 2.133972 2.799213 2.810652 3.457950 15 H 4.093548 3.695002 3.155677 3.029578 1.081913 16 H 3.029729 3.155801 3.695448 4.094116 2.124283 6 7 8 9 10 6 C 0.000000 7 H 3.572416 0.000000 8 H 4.027245 2.479211 0.000000 9 H 4.400886 4.289118 2.369594 0.000000 10 H 4.430626 5.169681 4.289118 2.479211 0.000000 11 H 2.125855 5.042735 5.212297 4.603418 3.519698 12 H 1.081051 3.519184 4.603150 5.212790 5.043635 13 H 3.458379 3.848570 3.858641 3.097181 1.804462 14 H 2.998627 1.804462 3.097181 3.858641 3.848570 15 H 2.124283 4.884766 4.271632 3.504906 3.294041 16 H 1.081912 3.293891 3.504720 4.272103 4.885432 11 12 13 14 15 11 H 0.000000 12 H 2.523802 0.000000 13 H 2.912530 3.758663 0.000000 14 H 3.757974 2.912825 2.235226 0.000000 15 H 1.804196 3.099752 3.273389 4.042450 0.000000 16 H 3.099751 1.804197 4.042948 3.273834 2.517366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842685 2.3922394 1.7385780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4639832807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000384 -0.000002 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724841970590E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.57D-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 0.000391065 -0.000003043 0.000029558 2 6 0.000494537 0.000001620 0.000090069 3 6 0.000494409 0.000002376 0.000090105 4 6 0.000390432 0.000006362 0.000029339 5 6 -0.000850047 -0.000043284 -0.000115629 6 6 -0.000850185 0.000036255 -0.000115653 7 1 0.000035397 -0.000000453 0.000004770 8 1 0.000049977 -0.000000111 0.000015355 9 1 0.000049981 0.000000506 0.000015384 10 1 0.000035326 0.000000750 0.000004756 11 1 -0.000100615 0.000024751 -0.000087140 12 1 -0.000100394 -0.000025542 -0.000087125 13 1 0.000025175 0.000000102 -0.000004971 14 1 0.000025243 0.000000122 -0.000004920 15 1 -0.000045264 0.000025402 0.000068043 16 1 -0.000045037 -0.000025813 0.000068059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850185 RMS 0.000221188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036986015 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 7.57997 # 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 0.770620 1.508449 0.661891 2 6 0 1.370763 0.739570 -0.250488 3 6 0 1.376771 -0.728629 -0.250694 4 6 0 0.782833 -1.502652 0.661396 5 6 0 -2.050543 -0.671760 -0.427228 6 6 0 -2.055905 0.655796 -0.427212 7 1 0 0.788825 2.587718 0.627546 8 1 0 1.914886 1.192638 -1.084914 9 1 0 1.924680 -1.176994 -1.085184 10 1 0 0.809874 -2.581726 0.626750 11 1 0 -2.493135 -1.271656 0.355754 12 1 0 -2.503328 1.252077 0.355787 13 1 0 0.225634 -1.116940 1.503717 14 1 0 0.216697 1.117954 1.504168 15 1 0 -1.595154 -1.264785 -1.209324 16 1 0 -1.605325 1.252500 -1.209294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335583 0.000000 3 C 2.490934 1.468211 0.000000 4 C 3.011126 2.490934 1.335583 0.000000 5 C 3.728063 3.705189 3.432329 3.146983 0.000000 6 C 3.146809 3.432245 3.705545 3.728592 1.327567 7 H 1.079969 2.127263 3.480682 4.090514 4.449579 8 H 2.111969 1.094353 2.162582 3.405251 4.430932 9 H 3.405251 2.162582 1.094353 2.111969 4.060858 10 H 4.090514 3.480682 2.127263 1.079969 3.597336 11 H 4.298232 4.397984 3.954596 3.298293 1.081122 12 H 3.298205 3.954594 4.398430 4.298927 2.125859 13 H 2.810400 2.799140 2.133978 1.081087 3.017899 14 H 1.081087 2.133978 2.799140 2.810400 3.474729 15 H 4.097458 3.705870 3.168402 3.034962 1.082004 16 H 3.035121 3.168518 3.706304 4.098005 2.124294 6 7 8 9 10 6 C 0.000000 7 H 3.596849 0.000000 8 H 4.060537 2.479271 0.000000 9 H 4.431378 4.289134 2.369653 0.000000 10 H 4.450289 5.169487 4.289134 2.479270 0.000000 11 H 2.125859 5.073450 5.251563 4.647833 3.563648 12 H 1.081122 3.563153 4.647555 5.252051 5.074324 13 H 3.475126 3.848292 3.858593 3.097220 1.804441 14 H 3.018036 1.804440 3.097220 3.858593 3.848292 15 H 2.124294 4.888684 4.286583 3.523116 3.299948 16 H 1.082003 3.299809 3.522917 4.287048 4.889329 11 12 13 14 15 11 H 0.000000 12 H 2.523753 0.000000 13 H 2.955242 3.791729 0.000000 14 H 3.791078 2.955554 2.234912 0.000000 15 H 1.804408 3.099830 3.270736 4.040209 0.000000 16 H 3.099830 1.804408 4.040679 3.271199 2.517306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881364 2.3524368 1.7168599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2182643687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000402 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723657295428E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=4.89D-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=9.52D-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=1.60D-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 0.000311559 -0.000004490 -0.000003476 2 6 0.000445826 0.000003886 0.000084561 3 6 0.000445776 -0.000000309 0.000084645 4 6 0.000310982 0.000007167 -0.000003691 5 6 -0.000725454 -0.000062676 -0.000076823 6 6 -0.000725788 0.000056677 -0.000076851 7 1 0.000028081 -0.000000494 0.000001714 8 1 0.000046937 -0.000000639 0.000017873 9 1 0.000046943 0.000001012 0.000017919 10 1 0.000028024 0.000000732 0.000001705 11 1 -0.000077653 0.000038599 -0.000112889 12 1 -0.000077327 -0.000039200 -0.000112874 13 1 0.000017674 -0.000000599 -0.000011011 14 1 0.000017730 0.000000758 -0.000010946 15 1 -0.000046819 0.000038862 0.000100062 16 1 -0.000046491 -0.000039286 0.000100080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725788 RMS 0.000191112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064964475 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.84124 # 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 0.778684 1.508398 0.661459 2 6 0 1.383056 0.739623 -0.248175 3 6 0 1.389064 -0.728583 -0.248379 4 6 0 0.790881 -1.502532 0.660959 5 6 0 -2.070032 -0.671829 -0.428975 6 6 0 -2.075391 0.655703 -0.428959 7 1 0 0.797537 2.587682 0.627656 8 1 0 1.931486 1.192723 -1.079775 9 1 0 1.941290 -1.176948 -1.080033 10 1 0 0.818569 -2.581616 0.626858 11 1 0 -2.533094 -1.271803 0.342152 12 1 0 -2.543280 1.251901 0.342184 13 1 0 0.229113 -1.116810 1.500262 14 1 0 0.220205 1.117859 1.500729 15 1 0 -1.594257 -1.264733 -1.199112 16 1 0 -1.604421 1.252448 -1.199083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335558 0.000000 3 C 2.490874 1.468218 0.000000 4 C 3.010955 2.490875 1.335558 0.000000 5 C 3.749349 3.734796 3.464272 3.172199 0.000000 6 C 3.172041 3.464186 3.735145 3.749855 1.327543 7 H 1.079978 2.127260 3.480655 4.090355 4.468090 8 H 2.111990 1.094364 2.162604 3.405222 4.462313 9 H 3.405221 2.162604 1.094364 2.111990 4.095086 10 H 4.090355 3.480655 2.127260 1.079978 3.620234 11 H 4.335822 4.441909 4.003391 3.347191 1.081218 12 H 3.347114 4.003383 4.442343 4.336490 2.125884 13 H 2.810220 2.799100 2.133999 1.081107 3.034144 14 H 1.081107 2.133999 2.799099 2.810219 3.488829 15 H 4.096685 3.712967 3.176721 3.034023 1.082132 16 H 3.034191 3.176828 3.713391 4.097212 2.124312 6 7 8 9 10 6 C 0.000000 7 H 3.619764 0.000000 8 H 4.094754 2.479329 0.000000 9 H 4.462761 4.289151 2.369691 0.000000 10 H 4.468780 5.169342 4.289151 2.479329 0.000000 11 H 2.125884 5.105903 5.294170 4.695926 3.609753 12 H 1.081218 3.609275 4.695636 5.294656 5.106753 13 H 3.489188 3.848092 3.858575 3.097271 1.804425 14 H 3.034311 1.804425 3.097271 3.858576 3.848092 15 H 2.124312 4.888647 4.299325 3.538641 3.300012 16 H 1.082131 3.299883 3.538423 4.299791 4.889273 11 12 13 14 15 11 H 0.000000 12 H 2.523724 0.000000 13 H 2.999172 3.825977 0.000000 14 H 3.825368 2.999508 2.234687 0.000000 15 H 1.804705 3.099949 3.260856 4.032141 0.000000 16 H 3.099948 1.804705 4.032579 3.261343 2.517201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933771 2.3148450 1.6958938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9873724272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000415 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722615668945E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=9.47D-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 0.000247931 -0.000007839 -0.000031968 2 6 0.000403563 0.000007341 0.000080999 3 6 0.000403592 -0.000004136 0.000081130 4 6 0.000247387 0.000010010 -0.000032185 5 6 -0.000622668 -0.000091141 -0.000044539 6 6 -0.000623262 0.000085990 -0.000044567 7 1 0.000022216 -0.000000682 -0.000000690 8 1 0.000043473 -0.000001353 0.000021066 9 1 0.000043477 0.000001702 0.000021139 10 1 0.000022168 0.000000874 -0.000000692 11 1 -0.000048404 0.000058609 -0.000150516 12 1 -0.000047924 -0.000058970 -0.000150500 13 1 0.000012374 -0.000001343 -0.000017179 14 1 0.000012419 0.000001455 -0.000017091 15 1 -0.000058411 0.000058309 0.000142789 16 1 -0.000057932 -0.000058827 0.000142807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623262 RMS 0.000169406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106888746 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 8.10247 # 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 0.785758 1.508362 0.660242 2 6 0 1.395571 0.739676 -0.245801 3 6 0 1.401580 -0.728535 -0.246001 4 6 0 0.797939 -1.502436 0.659736 5 6 0 -2.088739 -0.671895 -0.429992 6 6 0 -2.094094 0.655616 -0.429977 7 1 0 0.805233 2.587662 0.626956 8 1 0 1.949360 1.192804 -1.073844 9 1 0 1.959183 -1.176889 -1.074084 10 1 0 0.826252 -2.581530 0.626157 11 1 0 -2.576017 -1.271973 0.326160 12 1 0 -2.586197 1.251724 0.326192 13 1 0 0.230597 -1.116720 1.495321 14 1 0 0.221723 1.117789 1.495808 15 1 0 -1.588856 -1.264637 -1.185073 16 1 0 -1.599013 1.252389 -1.185044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.490828 1.468224 0.000000 4 C 3.010823 2.490829 1.335539 0.000000 5 C 3.768934 3.763891 3.495624 3.195342 0.000000 6 C 3.195200 3.495533 3.764234 3.769418 1.327522 7 H 1.079988 2.127264 3.480639 4.090235 4.485190 8 H 2.112014 1.094378 2.162622 3.405201 4.494207 9 H 3.405200 2.162622 1.094378 2.112014 4.129836 10 H 4.090235 3.480639 2.127264 1.079988 3.641336 11 H 4.375318 4.488584 4.055117 3.398229 1.081342 12 H 3.398166 4.055101 4.489008 4.375959 2.125933 13 H 2.810092 2.799085 2.134032 1.081136 3.046969 14 H 1.081135 2.134032 2.799085 2.810092 3.499987 15 H 4.090661 3.715684 3.179932 3.025997 1.082300 16 H 3.026175 3.180029 3.716103 4.091168 2.124337 6 7 8 9 10 6 C 0.000000 7 H 3.640880 0.000000 8 H 4.129487 2.479390 0.000000 9 H 4.494664 4.289170 2.369713 0.000000 10 H 4.485862 5.169235 4.289170 2.479390 0.000000 11 H 2.125933 5.140050 5.339867 4.747396 3.657919 12 H 1.081342 3.657457 4.747089 5.340357 5.140878 13 H 3.500305 3.847949 3.858582 3.097333 1.804416 14 H 3.047172 1.804416 3.097333 3.858583 3.847949 15 H 2.124337 4.884191 4.309335 3.550859 3.293556 16 H 1.082299 3.293432 3.550615 4.309810 4.884803 11 12 13 14 15 11 H 0.000000 12 H 2.523717 0.000000 13 H 3.044359 3.861440 0.000000 14 H 3.860879 3.044726 2.234527 0.000000 15 H 1.805095 3.100110 3.242961 4.017620 0.000000 16 H 3.100110 1.805095 4.018023 3.243480 2.517047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0001079 2.2798020 1.6758943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7746026395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000422 -0.000002 -0.000044 Rot= 1.000000 -0.000001 0.000237 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721680039702E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-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 0.000198247 -0.000012602 -0.000056652 2 6 0.000367440 0.000011755 0.000079334 3 6 0.000367556 -0.000008881 0.000079522 4 6 0.000197708 0.000014391 -0.000056881 5 6 -0.000539392 -0.000129315 -0.000017932 6 6 -0.000540321 0.000124852 -0.000017962 7 1 0.000017589 -0.000000973 -0.000002585 8 1 0.000039703 -0.000002215 0.000024813 9 1 0.000039696 0.000002542 0.000024923 10 1 0.000017548 0.000001129 -0.000002582 11 1 -0.000010433 0.000085220 -0.000199779 12 1 -0.000009744 -0.000085270 -0.000199762 13 1 0.000009018 -0.000002136 -0.000023375 14 1 0.000009043 0.000002213 -0.000023252 15 1 -0.000082171 0.000084165 0.000196075 16 1 -0.000081487 -0.000084875 0.000196095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540321 RMS 0.000157415 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 = 0.000000241 at pt 17 Maximum DWI gradient std dev = 0.170796918 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 8.36369 # 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 0.791811 1.508338 0.658278 2 6 0 1.408122 0.739729 -0.243403 3 6 0 1.414135 -0.728487 -0.243598 4 6 0 0.803975 -1.502359 0.657765 5 6 0 -2.106459 -0.671960 -0.430286 6 6 0 -2.111812 0.655534 -0.430270 7 1 0 0.811891 2.587653 0.625495 8 1 0 1.968188 1.192884 -1.067218 9 1 0 1.978038 -1.176820 -1.067435 10 1 0 0.832899 -2.581464 0.624698 11 1 0 -2.621438 -1.272163 0.307390 12 1 0 -2.631613 1.251547 0.307420 13 1 0 0.230183 -1.116664 1.488988 14 1 0 0.221348 1.117736 1.489501 15 1 0 -1.578994 -1.264497 -1.166825 16 1 0 -1.589144 1.252322 -1.166797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 2.490794 1.468229 0.000000 4 C 3.010722 2.490795 1.335525 0.000000 5 C 3.786639 3.792106 3.525993 3.216216 0.000000 6 C 3.216090 3.525896 3.792447 3.787101 1.327504 7 H 1.079999 2.127274 3.480633 4.090147 4.500723 8 H 2.112040 1.094393 2.162636 3.405186 4.526155 9 H 3.405186 2.162636 1.094393 2.112040 4.164608 10 H 4.090147 3.480633 2.127274 1.079999 3.660467 11 H 4.416399 4.537448 4.109138 3.450973 1.081486 12 H 3.450923 4.109114 4.537866 4.417013 2.125999 13 H 2.810007 2.799091 2.134075 1.081171 3.056349 14 H 1.081170 2.134075 2.799091 2.810007 3.508174 15 H 4.079256 3.713824 3.177809 3.010689 1.082502 16 H 3.010878 3.177894 3.714241 4.079745 2.124364 6 7 8 9 10 6 C 0.000000 7 H 3.660022 0.000000 8 H 4.164235 2.479452 0.000000 9 H 4.526628 4.289191 2.369724 0.000000 10 H 4.501381 5.169160 4.289192 2.479452 0.000000 11 H 2.125999 5.175627 5.388012 4.801501 3.707749 12 H 1.081486 3.707299 4.801171 5.388513 5.176435 13 H 3.508443 3.847852 3.858609 3.097404 1.804413 14 H 3.056598 1.804412 3.097404 3.858609 3.847852 15 H 2.124365 4.875223 4.316381 3.559500 3.280424 16 H 1.082501 3.280303 3.559222 4.316873 4.875824 11 12 13 14 15 11 H 0.000000 12 H 2.523730 0.000000 13 H 3.090647 3.897999 0.000000 14 H 3.897492 3.091053 2.234417 0.000000 15 H 1.805563 3.100304 3.216880 3.996541 0.000000 16 H 3.100303 1.805563 3.996903 3.217439 2.516840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0083503 2.2475349 1.6570333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5824206414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000422 -0.000002 -0.000041 Rot= 1.000000 -0.000001 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720817968557E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.38D-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 0.000160639 -0.000017944 -0.000077504 2 6 0.000337097 0.000016526 0.000079039 3 6 0.000337314 -0.000013942 0.000079303 4 6 0.000160083 0.000019452 -0.000077761 5 6 -0.000473407 -0.000174813 0.000003535 6 6 -0.000474709 0.000170898 0.000003516 7 1 0.000014019 -0.000001296 -0.000004073 8 1 0.000035866 -0.000003123 0.000028674 9 1 0.000035853 0.000003430 0.000028835 10 1 0.000013988 0.000001428 -0.000004057 11 1 0.000036680 0.000116816 -0.000256208 12 1 0.000037618 -0.000116483 -0.000256191 13 1 0.000007187 -0.000002912 -0.000029148 14 1 0.000007199 0.000002964 -0.000028976 15 1 -0.000118179 0.000114829 0.000255497 16 1 -0.000117249 -0.000115828 0.000255520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474709 RMS 0.000155890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.249757585 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 8.62491 # 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 0.796913 1.508324 0.655668 2 6 0 1.420535 0.739782 -0.241012 3 6 0 1.426556 -0.728440 -0.241198 4 6 0 0.809060 -1.502300 0.655148 5 6 0 -2.123105 -0.672020 -0.429928 6 6 0 -2.128455 0.655457 -0.429912 7 1 0 0.817578 2.587653 0.623376 8 1 0 1.987576 1.192961 -1.060050 9 1 0 1.997466 -1.176745 -1.060231 10 1 0 0.838581 -2.581416 0.622584 11 1 0 -2.668545 -1.272368 0.285621 12 1 0 -2.678714 1.251372 0.285652 13 1 0 0.228155 -1.116636 1.481483 14 1 0 0.219373 1.117700 1.482031 15 1 0 -1.565301 -1.264315 -1.144300 16 1 0 -1.575444 1.252245 -1.144272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 2.490769 1.468234 0.000000 4 C 3.010648 2.490770 1.335514 0.000000 5 C 3.802490 3.819196 3.555122 3.234865 0.000000 6 C 3.234756 3.555014 3.819540 3.802929 1.327488 7 H 1.080010 2.127288 3.480635 4.090086 4.514703 8 H 2.112065 1.094408 2.162647 3.405178 4.557731 9 H 3.405177 2.162647 1.094409 2.112065 4.198945 10 H 4.090085 3.480635 2.127288 1.080010 3.677656 11 H 4.458541 4.587665 4.164523 3.504734 1.081634 12 H 3.504700 4.164486 4.588079 4.459127 2.126075 13 H 2.809958 2.799115 2.134125 1.081211 3.062613 14 H 1.081210 2.134125 2.799114 2.809958 3.513672 15 H 4.062938 3.707769 3.170798 2.988686 1.082722 16 H 2.988886 3.170865 3.708187 4.063408 2.124386 6 7 8 9 10 6 C 0.000000 7 H 3.677215 0.000000 8 H 4.198534 2.479512 0.000000 9 H 4.558233 4.289215 2.369727 0.000000 10 H 4.515351 5.169112 4.289215 2.479512 0.000000 11 H 2.126075 5.212188 5.437659 4.857172 3.758601 12 H 1.081634 3.758160 4.856808 5.438181 5.212979 13 H 3.513880 3.847795 3.858651 3.097480 1.804413 14 H 3.062922 1.804412 3.097479 3.858651 3.847794 15 H 2.124386 4.862145 4.320675 3.564834 3.261178 16 H 1.082722 3.261050 3.564508 4.321196 4.862740 11 12 13 14 15 11 H 0.000000 12 H 2.523761 0.000000 13 H 3.137708 3.935399 0.000000 14 H 3.934958 3.138168 2.234352 0.000000 15 H 1.806070 3.100506 3.183242 3.969467 0.000000 16 H 3.100506 1.806070 3.969779 3.183855 2.516580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0180009 2.2180305 1.6393689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4113941389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 0.000311 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720003474281E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133304 -0.000022823 -0.000093909 2 6 0.000312021 0.000020838 0.000079271 3 6 0.000312337 -0.000018524 0.000079630 4 6 0.000132729 0.000024156 -0.000094201 5 6 -0.000422463 -0.000221943 0.000020129 6 6 -0.000424148 0.000218451 0.000020118 7 1 0.000011363 -0.000001581 -0.000005203 8 1 0.000032278 -0.000003919 0.000031997 9 1 0.000032239 0.000004219 0.000032233 10 1 0.000011334 0.000001695 -0.000005178 11 1 0.000090161 0.000149545 -0.000311221 12 1 0.000091356 -0.000148771 -0.000311198 13 1 0.000006408 -0.000003565 -0.000033839 14 1 0.000006385 0.000003591 -0.000033595 15 1 -0.000163242 0.000146462 0.000312467 16 1 -0.000162063 -0.000147832 0.000312500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424148 RMS 0.000162771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 19 Maximum DWI gradient std dev = 0.334840567 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 8.88618 # 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 0.801243 1.508318 0.652565 2 6 0 1.432704 0.739833 -0.238647 3 6 0 1.438736 -0.728394 -0.238822 4 6 0 0.813373 -1.502255 0.652037 5 6 0 -2.138756 -0.672077 -0.429053 6 6 0 -2.144102 0.655385 -0.429036 7 1 0 0.822470 2.587663 0.620746 8 1 0 2.007155 1.193036 -1.052512 9 1 0 2.017098 -1.176666 -1.052649 10 1 0 0.843471 -2.581383 0.619962 11 1 0 -2.716355 -1.272585 0.260865 12 1 0 -2.726518 1.251203 0.260898 13 1 0 0.224956 -1.116634 1.473116 14 1 0 0.216234 1.117680 1.473707 15 1 0 -1.548916 -1.264099 -1.117789 16 1 0 -1.559052 1.252155 -1.117758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 2.490752 1.468240 0.000000 4 C 3.010598 2.490753 1.335504 0.000000 5 C 3.816754 3.845136 3.582988 3.251617 0.000000 6 C 3.251525 3.582865 3.845485 3.817170 1.327473 7 H 1.080023 2.127303 3.480643 4.090049 4.527344 8 H 2.112087 1.094424 2.162657 3.405172 4.588673 9 H 3.405172 2.162657 1.094424 2.112088 4.232564 10 H 4.090048 3.480644 2.127303 1.080023 3.693177 11 H 4.501149 4.638322 4.220262 3.558756 1.081766 12 H 3.558737 4.220210 4.638735 4.501705 2.126148 13 H 2.809943 2.799153 2.134180 1.081253 3.066433 14 H 1.081252 2.134179 2.799152 2.809942 3.517059 15 H 4.042734 3.698472 3.160004 2.961319 1.082939 16 H 2.961529 3.160050 3.698896 4.043186 2.124392 6 7 8 9 10 6 C 0.000000 7 H 3.692735 0.000000 8 H 4.232106 2.479568 0.000000 9 H 4.589214 4.289238 2.369723 0.000000 10 H 4.527986 5.169089 4.289239 2.479568 0.000000 11 H 2.126148 5.249220 5.487785 4.913257 3.809759 12 H 1.081766 3.809322 4.912849 5.488337 5.249996 13 H 3.517196 3.847775 3.858705 3.097557 1.804417 14 H 3.066812 1.804415 3.097556 3.858705 3.847774 15 H 2.124393 4.845828 4.322894 3.567680 3.237056 16 H 1.082938 3.236915 3.567293 4.323454 4.846421 11 12 13 14 15 11 H 0.000000 12 H 2.523808 0.000000 13 H 3.185150 3.973326 0.000000 14 H 3.972962 3.185675 2.234331 0.000000 15 H 1.806563 3.100688 3.143430 3.937572 0.000000 16 H 3.100688 1.806563 3.937826 3.144107 2.516275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288392 2.1909707 1.6228035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2595635937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719219012460E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-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=9.30D-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=1.56D-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 0.000114686 -0.000026400 -0.000105044 2 6 0.000291374 0.000024017 0.000079205 3 6 0.000291784 -0.000021927 0.000079662 4 6 0.000114093 0.000027619 -0.000105373 5 6 -0.000384357 -0.000263660 0.000031882 6 6 -0.000386361 0.000260488 0.000031890 7 1 0.000009507 -0.000001768 -0.000005984 8 1 0.000029150 -0.000004483 0.000034232 9 1 0.000029095 0.000004778 0.000034537 10 1 0.000009483 0.000001871 -0.000005947 11 1 0.000144633 0.000178626 -0.000355224 12 1 0.000146055 -0.000177401 -0.000355191 13 1 0.000006241 -0.000003992 -0.000036853 14 1 0.000006194 0.000004002 -0.000036544 15 1 -0.000211487 0.000174319 0.000357352 16 1 -0.000210090 -0.000176088 0.000357400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386361 RMS 0.000173249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 19 Maximum DWI gradient std dev = 0.421806456 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 0.801193 1.508315 0.652618 2 6 0 1.432336 0.739832 -0.238772 3 6 0 1.438367 -0.728396 -0.238948 4 6 0 0.813323 -1.502253 0.652090 5 6 0 -2.138363 -0.672077 -0.428989 6 6 0 -2.143709 0.655387 -0.428972 7 1 0 0.822392 2.587662 0.620787 8 1 0 2.006478 1.193036 -1.052806 9 1 0 2.016419 -1.176671 -1.052943 10 1 0 0.843393 -2.581382 0.620004 11 1 0 -2.716930 -1.272578 0.258908 12 1 0 -2.727093 1.251192 0.258941 13 1 0 0.225242 -1.116631 1.473359 14 1 0 0.216518 1.117679 1.473949 15 1 0 -1.547559 -1.264073 -1.115717 16 1 0 -1.557694 1.252140 -1.115686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 2.490735 1.468241 0.000000 4 C 3.010593 2.490735 1.335472 0.000000 5 C 3.816408 3.844419 3.582218 3.251211 0.000000 6 C 3.251119 3.582095 3.844768 3.816824 1.327475 7 H 1.080024 2.127287 3.480634 4.090045 4.527029 8 H 2.112009 1.094387 2.162641 3.405125 4.587755 9 H 3.405124 2.162641 1.094387 2.112009 4.231566 10 H 4.090045 3.480634 2.127287 1.080024 3.692790 11 H 4.501728 4.638306 4.220247 3.559498 1.080992 12 H 3.559479 4.220196 4.638719 4.502285 2.125749 13 H 2.809924 2.799094 2.134103 1.081215 3.066462 14 H 1.081215 2.134103 2.799094 2.809924 3.517082 15 H 4.041012 3.696545 3.157757 2.958992 1.082176 16 H 2.959201 3.157802 3.696968 4.041464 2.123991 6 7 8 9 10 6 C 0.000000 7 H 3.692348 0.000000 8 H 4.231110 2.479507 0.000000 9 H 4.588295 4.289205 2.369728 0.000000 10 H 4.527671 5.169086 4.289206 2.479507 0.000000 11 H 2.125749 5.249686 5.487296 4.912712 3.810414 12 H 1.080992 3.809977 4.912306 5.487847 5.250462 13 H 3.517221 3.847759 3.858610 3.097438 1.804389 14 H 3.066838 1.804388 3.097438 3.858610 3.847758 15 H 2.123991 4.844375 4.321171 3.565603 3.234916 16 H 1.082175 3.234775 3.565217 4.321729 4.844969 11 12 13 14 15 11 H 0.000000 12 H 2.523790 0.000000 13 H 3.186783 3.974629 0.000000 14 H 3.974263 3.187305 2.234326 0.000000 15 H 1.804742 3.099603 3.141318 3.935871 0.000000 16 H 3.099602 1.804741 3.936126 3.141993 2.516233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0290453 2.1917516 1.6232013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2709187067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719204070092E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103863 -0.000000067 -0.000083716 2 6 0.000306074 0.000001351 0.000059318 3 6 0.000306401 0.000001096 0.000059638 4 6 0.000103406 0.000000992 -0.000083937 5 6 -0.000388604 -0.000001930 0.000027859 6 6 -0.000388518 -0.000001271 0.000027900 7 1 0.000009872 0.000000031 -0.000006055 8 1 0.000041658 0.000000143 0.000016318 9 1 0.000041784 0.000000184 0.000016426 10 1 0.000009875 0.000000056 -0.000006033 11 1 -0.000103196 -0.000000051 -0.000059132 12 1 -0.000103179 -0.000000782 -0.000059126 13 1 -0.000007420 -0.000000044 -0.000018521 14 1 -0.000007280 -0.000000001 -0.000018418 15 1 0.000037620 0.000000923 0.000063736 16 1 0.000037642 -0.000000631 0.000063744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388604 RMS 0.000109736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000124 Magnitude of corrector gradient = 0.0007617929 Magnitude of analytic gradient = 0.0007602757 Magnitude of difference = 0.0000049019 Angle between gradients (degrees)= 0.3509 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 63 Maximum DWI gradient std dev = 0.694929414 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 9.14749 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805077 1.508320 0.649142 2 6 0 1.444614 0.739884 -0.236320 3 6 0 1.450661 -0.728350 -0.236481 4 6 0 0.817188 -1.502224 0.648605 5 6 0 -2.153668 -0.672132 -0.427821 6 6 0 -2.159011 0.655316 -0.427802 7 1 0 0.826830 2.587683 0.617767 8 1 0 2.026642 1.193109 -1.044792 9 1 0 2.036652 -1.176586 -1.044872 10 1 0 0.847836 -2.581364 0.616996 11 1 0 -2.763887 -1.272807 0.233394 12 1 0 -2.774043 1.251041 0.233431 13 1 0 0.221131 -1.116658 1.464236 14 1 0 0.212481 1.117681 1.464880 15 1 0 -1.531347 -1.263863 -1.087897 16 1 0 -1.541473 1.252056 -1.087860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 2.490743 1.468246 0.000000 4 C 3.010568 2.490744 1.335495 0.000000 5 C 3.829934 3.870155 3.609842 3.267068 0.000000 6 C 3.266993 3.609699 3.870512 3.830325 1.327459 7 H 1.080038 2.127318 3.480657 4.090034 4.539055 8 H 2.112106 1.094438 2.162666 3.405171 4.618957 9 H 3.405170 2.162666 1.094439 2.112107 4.265444 10 H 4.090034 3.480658 2.127318 1.080037 3.707538 11 H 4.543679 4.688607 4.275469 3.612358 1.081842 12 H 3.612356 4.275397 4.689022 4.544203 2.126196 13 H 2.809961 2.799205 2.134237 1.081296 3.068738 14 H 1.081295 2.134236 2.799205 2.809960 3.519148 15 H 4.020097 3.687347 3.147071 2.930507 1.083111 16 H 2.930725 3.147087 3.687780 4.020529 2.124366 6 7 8 9 10 6 C 0.000000 7 H 3.707088 0.000000 8 H 4.264925 2.479614 0.000000 9 H 4.619549 4.289261 2.369716 0.000000 10 H 4.539694 5.169089 4.289261 2.479614 0.000000 11 H 2.126197 5.286244 5.537478 4.968742 3.860572 12 H 1.081842 3.860132 4.968278 5.538071 5.287008 13 H 3.519200 3.847794 3.858771 3.097634 1.804422 14 H 3.069201 1.804420 3.097632 3.858772 3.847793 15 H 2.124367 4.827493 4.324101 3.569326 3.209825 16 H 1.083110 3.209661 3.568862 4.324712 4.828088 11 12 13 14 15 11 H 0.000000 12 H 2.523868 0.000000 13 H 3.232597 4.011476 0.000000 14 H 4.011203 3.233199 2.234355 0.000000 15 H 1.806943 3.100797 3.099392 3.902480 0.000000 16 H 3.100796 1.806942 3.902662 3.100144 2.515939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405547 2.1657477 1.6070824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1225240444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000408 -0.000002 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718455846512E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.27D-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 0.000103689 -0.000028631 -0.000110521 2 6 0.000273744 0.000026049 0.000078552 3 6 0.000274244 -0.000024171 0.000079123 4 6 0.000103087 0.000029808 -0.000110892 5 6 -0.000356906 -0.000287476 0.000038625 6 6 -0.000359062 0.000284539 0.000038656 7 1 0.000008347 -0.000001870 -0.000006408 8 1 0.000026356 -0.000004808 0.000035277 9 1 0.000026280 0.000005106 0.000035667 10 1 0.000008329 0.000001969 -0.000006356 11 1 0.000186664 0.000195411 -0.000373296 12 1 0.000188205 -0.000193824 -0.000373242 13 1 0.000006618 -0.000004207 -0.000038149 14 1 0.000006540 0.000004199 -0.000037761 15 1 -0.000248821 0.000189898 0.000375325 16 1 -0.000247314 -0.000191992 0.000375401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375401 RMS 0.000179350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000887 at pt 24 Maximum DWI gradient std dev = 0.463502065 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 0.805033 1.508318 0.649219 2 6 0 1.444172 0.739883 -0.236480 3 6 0 1.450218 -0.728352 -0.236641 4 6 0 0.817144 -1.502222 0.648681 5 6 0 -2.153212 -0.672131 -0.427749 6 6 0 -2.158555 0.655319 -0.427729 7 1 0 0.826756 2.587681 0.617829 8 1 0 2.025819 1.193108 -1.045172 9 1 0 2.035826 -1.176592 -1.045253 10 1 0 0.847761 -2.581363 0.617057 11 1 0 -2.764380 -1.272797 0.231211 12 1 0 -2.774536 1.251028 0.231249 13 1 0 0.221498 -1.116654 1.464560 14 1 0 0.212845 1.117680 1.465202 15 1 0 -1.529950 -1.263834 -1.085593 16 1 0 -1.540076 1.252038 -1.085556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335459 0.000000 3 C 2.490724 1.468248 0.000000 4 C 3.010564 2.490724 1.335459 0.000000 5 C 3.829547 3.869307 3.608933 3.266615 0.000000 6 C 3.266539 3.608790 3.869664 3.829938 1.327460 7 H 1.080038 2.127299 3.480647 4.090030 4.538702 8 H 2.112022 1.094399 2.162649 3.405119 4.617860 9 H 3.405118 2.162648 1.094399 2.112022 4.264251 10 H 4.090030 3.480647 2.127299 1.080038 3.707105 11 H 4.544231 4.688446 4.275295 3.613065 1.080997 12 H 3.613061 4.275224 4.688861 4.544755 2.125761 13 H 2.809941 2.799142 2.134154 1.081256 3.068824 14 H 1.081255 2.134155 2.799142 2.809941 3.519220 15 H 4.018276 3.685279 3.144656 2.928035 1.082279 16 H 2.928252 3.144673 3.685711 4.018708 2.123929 6 7 8 9 10 6 C 0.000000 7 H 3.706655 0.000000 8 H 4.263735 2.479548 0.000000 9 H 4.618448 4.289225 2.369721 0.000000 10 H 4.539341 5.169087 4.289225 2.479547 0.000000 11 H 2.125761 5.286684 5.536772 4.967958 3.861190 12 H 1.080997 3.860750 4.967496 5.537363 5.287447 13 H 3.519275 3.847777 3.858669 3.097506 1.804394 14 H 3.069284 1.804392 3.097506 3.858670 3.847776 15 H 2.123929 4.825959 4.322232 3.567072 3.207555 16 H 1.082278 3.207391 3.566610 4.322840 4.826554 11 12 13 14 15 11 H 0.000000 12 H 2.523845 0.000000 13 H 3.234347 4.012879 0.000000 14 H 4.012603 3.234945 2.234351 0.000000 15 H 1.804957 3.099612 3.097178 3.900705 0.000000 16 H 3.099611 1.804957 3.900890 3.097927 2.515893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0407364 2.1666322 1.6075438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1351514726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718438272832E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000091467 0.000000118 -0.000086797 2 6 0.000290282 0.000001328 0.000056829 3 6 0.000290708 0.000000986 0.000057231 4 6 0.000091000 0.000000702 -0.000087036 5 6 -0.000361569 -0.000002011 0.000033324 6 6 -0.000361462 -0.000000962 0.000033412 7 1 0.000008710 0.000000047 -0.000006417 8 1 0.000039937 0.000000127 0.000016080 9 1 0.000040092 0.000000185 0.000016214 10 1 0.000008725 0.000000029 -0.000006386 11 1 -0.000098698 0.000000109 -0.000063384 12 1 -0.000098676 -0.000000905 -0.000063370 13 1 -0.000007976 -0.000000099 -0.000018681 14 1 -0.000007816 0.000000051 -0.000018559 15 1 0.000037624 0.000001079 0.000068763 16 1 0.000037651 -0.000000785 0.000068778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361569 RMS 0.000103606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000176 Magnitude of corrector gradient = 0.0007200317 Magnitude of analytic gradient = 0.0007178024 Magnitude of difference = 0.0000064392 Angle between gradients (degrees)= 0.4815 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 90 Maximum DWI gradient std dev = 0.767736137 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 9.40883 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808692 1.508331 0.645575 2 6 0 1.456303 0.739935 -0.234020 3 6 0 1.462370 -0.728307 -0.234162 4 6 0 0.820783 -1.502202 0.645027 5 6 0 -2.168158 -0.672184 -0.426419 6 6 0 -2.173495 0.655250 -0.426395 7 1 0 0.830928 2.587711 0.614603 8 1 0 2.045855 1.193179 -1.037028 9 1 0 2.055951 -1.176507 -1.037036 10 1 0 0.851944 -2.581356 0.613849 11 1 0 -2.810517 -1.273026 0.203558 12 1 0 -2.820664 1.250884 0.203605 13 1 0 0.217175 -1.116704 1.455173 14 1 0 0.208611 1.117703 1.455882 15 1 0 -1.513858 -1.263617 -1.055366 16 1 0 -1.523972 1.251948 -1.055320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 2.490739 1.468254 0.000000 4 C 3.010558 2.490740 1.335485 0.000000 5 C 3.842584 3.894588 3.636048 3.281874 0.000000 6 C 3.281815 3.635878 3.894958 3.842948 1.327445 7 H 1.080053 2.127330 3.480675 4.090039 4.550293 8 H 2.112119 1.094452 2.162674 3.405171 4.648691 9 H 3.405171 2.162675 1.094453 2.112120 4.297708 10 H 4.090039 3.480675 2.127330 1.080053 3.721305 11 H 4.585848 4.738063 4.329651 3.665210 1.081900 12 H 3.665220 4.329553 4.738482 4.586336 2.126237 13 H 2.810009 2.799271 2.134295 1.081336 3.070472 14 H 1.081335 2.134294 2.799270 2.810008 3.520765 15 H 3.996391 3.675688 3.133507 2.898070 1.083271 16 H 2.898292 3.133485 3.676132 3.996799 2.124329 6 7 8 9 10 6 C 0.000000 7 H 3.720839 0.000000 8 H 4.297110 2.479648 0.000000 9 H 4.649347 4.289281 2.369707 0.000000 10 H 4.550935 5.169110 4.289281 2.479648 0.000000 11 H 2.126238 5.323004 5.586195 5.023037 3.910714 12 H 1.081900 3.910262 5.022500 5.586841 5.323759 13 H 3.520714 3.847850 3.858847 3.097705 1.804428 14 H 3.071036 1.804426 3.097703 3.858847 3.847848 15 H 2.124330 4.808279 4.325245 3.570919 3.181153 16 H 1.083271 3.180953 3.570357 4.325919 4.808879 11 12 13 14 15 11 H 0.000000 12 H 2.523930 0.000000 13 H 3.279923 4.049736 0.000000 14 H 4.049572 3.280616 2.234424 0.000000 15 H 1.807292 3.100882 3.053009 3.865741 0.000000 16 H 3.100882 1.807292 3.865835 3.053850 2.515585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528136 2.1416914 1.5919085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9947105336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000403 -0.000002 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717716309060E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.00D-07 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 0.000098989 -0.000028825 -0.000109502 2 6 0.000258321 0.000026313 0.000076504 3 6 0.000258907 -0.000024629 0.000077203 4 6 0.000098388 0.000030011 -0.000109916 5 6 -0.000338053 -0.000305013 0.000040313 6 6 -0.000340284 0.000302241 0.000040380 7 1 0.000007796 -0.000001831 -0.000006448 8 1 0.000024084 -0.000004792 0.000034660 9 1 0.000023991 0.000005098 0.000035139 10 1 0.000007784 0.000001930 -0.000006380 11 1 0.000226710 0.000208060 -0.000380060 12 1 0.000228326 -0.000206109 -0.000379973 13 1 0.000007174 -0.000004129 -0.000037256 14 1 0.000007070 0.000004105 -0.000036786 15 1 -0.000285387 0.000201167 0.000381001 16 1 -0.000283816 -0.000203598 0.000381119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381119 RMS 0.000184224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000963 at pt 26 Maximum DWI gradient std dev = 0.513204883 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 0.808650 1.508329 0.645674 2 6 0 1.455801 0.739933 -0.234206 3 6 0 1.461867 -0.728310 -0.234349 4 6 0 0.820743 -1.502201 0.645127 5 6 0 -2.167649 -0.672183 -0.426343 6 6 0 -2.172986 0.655252 -0.426319 7 1 0 0.830854 2.587710 0.614684 8 1 0 2.044915 1.193178 -1.037483 9 1 0 2.055007 -1.176513 -1.037493 10 1 0 0.851869 -2.581355 0.613929 11 1 0 -2.810932 -1.273015 0.201155 12 1 0 -2.821078 1.250870 0.201202 13 1 0 0.217607 -1.116702 1.455571 14 1 0 0.209039 1.117704 1.456278 15 1 0 -1.512441 -1.263589 -1.052846 16 1 0 -1.522554 1.251931 -1.052799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 2.490720 1.468256 0.000000 4 C 3.010554 2.490721 1.335449 0.000000 5 C 3.842162 3.893633 3.635023 3.281381 0.000000 6 C 3.281321 3.634855 3.894002 3.842527 1.327446 7 H 1.080054 2.127311 3.480664 4.090037 4.549908 8 H 2.112034 1.094413 2.162657 3.405119 4.647446 9 H 3.405118 2.162657 1.094413 2.112034 4.296356 10 H 4.090036 3.480665 2.127311 1.080054 3.720833 11 H 4.586376 4.737774 4.329339 3.665883 1.081002 12 H 3.665893 4.329241 4.738193 4.586864 2.125773 13 H 2.809991 2.799208 2.134212 1.081297 3.070610 14 H 1.081296 2.134212 2.799208 2.809990 3.520881 15 H 3.994492 3.673518 3.130969 2.895478 1.082388 16 H 2.895698 3.130948 3.673960 3.994901 2.123866 6 7 8 9 10 6 C 0.000000 7 H 3.720368 0.000000 8 H 4.295762 2.479580 0.000000 9 H 4.648098 4.289244 2.369713 0.000000 10 H 4.550549 5.169108 4.289245 2.479580 0.000000 11 H 2.125773 5.323420 5.585300 5.022043 3.911297 12 H 1.081002 3.910846 5.021509 5.585942 5.324174 13 H 3.520834 3.847835 3.858746 3.097577 1.804400 14 H 3.071169 1.804399 3.097577 3.858746 3.847833 15 H 2.123866 4.806682 4.323277 3.568543 3.178774 16 H 1.082388 3.178574 3.567986 4.323947 4.807281 11 12 13 14 15 11 H 0.000000 12 H 2.523905 0.000000 13 H 3.281774 4.051228 0.000000 14 H 4.051060 3.282462 2.234422 0.000000 15 H 1.805183 3.099624 3.050705 3.863903 0.000000 16 H 3.099623 1.805182 3.864001 3.051540 2.515540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0529672 2.1426549 1.5924198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0083001451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717696691687E-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 0.000086597 0.000000291 -0.000084841 2 6 0.000275518 0.000001308 0.000054537 3 6 0.000276051 0.000000881 0.000055035 4 6 0.000086116 0.000000486 -0.000085097 5 6 -0.000342991 -0.000002164 0.000033590 6 6 -0.000342849 -0.000000648 0.000033746 7 1 0.000008159 0.000000063 -0.000006382 8 1 0.000037806 0.000000112 0.000015482 9 1 0.000037991 0.000000183 0.000015645 10 1 0.000008186 0.000000009 -0.000006341 11 1 -0.000092239 0.000000313 -0.000065806 12 1 -0.000092210 -0.000001056 -0.000065781 13 1 -0.000007410 -0.000000148 -0.000018044 14 1 -0.000007226 0.000000103 -0.000017899 15 1 0.000034234 0.000001217 0.000071064 16 1 0.000034268 -0.000000949 0.000071090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342991 RMS 0.000098677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000233 Magnitude of corrector gradient = 0.0006865687 Magnitude of analytic gradient = 0.0006836530 Magnitude of difference = 0.0000079932 Angle between gradients (degrees)= 0.6224 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001147 at pt 92 Maximum DWI gradient std dev = 0.823360018 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 9.67015 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812403 1.508350 0.642040 2 6 0 1.467880 0.739985 -0.231720 3 6 0 1.473973 -0.728266 -0.231839 4 6 0 0.824473 -1.502188 0.641480 5 6 0 -2.182641 -0.672236 -0.425047 6 6 0 -2.187971 0.655183 -0.425014 7 1 0 0.835067 2.587749 0.611419 8 1 0 2.064715 1.193248 -1.029339 9 1 0 2.074917 -1.176429 -1.029255 10 1 0 0.856100 -2.581356 0.610689 11 1 0 -2.855659 -1.273238 0.171929 12 1 0 -2.865792 1.250731 0.171992 13 1 0 0.213592 -1.116771 1.446245 14 1 0 0.205131 1.117749 1.447034 15 1 0 -1.497875 -1.263381 -1.021176 16 1 0 -1.507972 1.251837 -1.021111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 2.490741 1.468264 0.000000 4 C 3.010563 2.490742 1.335475 0.000000 5 C 3.855375 3.918935 3.662143 3.296821 0.000000 6 C 3.296777 3.661939 3.919321 3.855707 1.327430 7 H 1.080071 2.127338 3.480695 4.090061 4.561614 8 H 2.112127 1.094465 2.162683 3.405175 4.678165 9 H 3.405174 2.162684 1.094466 2.112129 4.329674 10 H 4.090060 3.480695 2.127337 1.080070 3.735162 11 H 4.627408 4.786333 4.382435 3.717023 1.081913 12 H 3.717045 4.382300 4.786759 4.627854 2.126254 13 H 2.810086 2.799348 2.134353 1.081374 3.072666 14 H 1.081372 2.134352 2.799347 2.810084 3.522810 15 H 3.973180 3.665027 3.121103 2.866139 1.083386 16 H 2.866359 3.121030 3.665482 3.973558 2.124271 6 7 8 9 10 6 C 0.000000 7 H 3.734670 0.000000 8 H 4.328978 2.479668 0.000000 9 H 4.678902 4.289298 2.369699 0.000000 10 H 4.562262 5.169148 4.289298 2.479668 0.000000 11 H 2.126254 5.359274 5.633531 5.075706 3.959903 12 H 1.081913 3.959427 5.075076 5.634244 5.360021 13 H 3.522632 3.847939 3.858932 3.097772 1.804434 14 H 3.073348 1.804431 3.097770 3.858933 3.847936 15 H 2.124271 4.789487 4.327486 3.573859 3.152973 16 H 1.083386 3.152721 3.573177 4.328238 4.790092 11 12 13 14 15 11 H 0.000000 12 H 2.523989 0.000000 13 H 3.326960 4.087956 0.000000 14 H 4.087926 3.327759 2.234536 0.000000 15 H 1.807532 3.100904 3.006456 3.829108 0.000000 16 H 3.100904 1.807532 3.829090 3.007399 2.515238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652455 2.1180079 1.5769096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8695303771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000402 -0.000002 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717006674760E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099410 -0.000027546 -0.000102458 2 6 0.000243519 0.000025263 0.000073132 3 6 0.000244191 -0.000023773 0.000073978 4 6 0.000098814 0.000028789 -0.000102920 5 6 -0.000325240 -0.000307129 0.000037068 6 6 -0.000327389 0.000304472 0.000037183 7 1 0.000007728 -0.000001712 -0.000006115 8 1 0.000022018 -0.000004524 0.000032680 9 1 0.000021909 0.000004844 0.000033259 10 1 0.000007723 0.000001817 -0.000006028 11 1 0.000252677 0.000210132 -0.000366401 12 1 0.000254269 -0.000207911 -0.000366265 13 1 0.000007978 -0.000003840 -0.000034628 14 1 0.000007850 0.000003800 -0.000034068 15 1 -0.000308495 0.000202000 0.000365706 16 1 -0.000306961 -0.000204681 0.000365878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366401 RMS 0.000182911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.554139782 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812359 1.508349 0.642151 2 6 0 1.467341 0.739984 -0.231928 3 6 0 1.473433 -0.728269 -0.232048 4 6 0 0.824430 -1.502187 0.641592 5 6 0 -2.182095 -0.672235 -0.424961 6 6 0 -2.187425 0.655186 -0.424929 7 1 0 0.834989 2.587748 0.611507 8 1 0 2.063706 1.193247 -1.029847 9 1 0 2.073903 -1.176436 -1.029767 10 1 0 0.856020 -2.581357 0.610776 11 1 0 -2.856020 -1.273225 0.169356 12 1 0 -2.866153 1.250716 0.169418 13 1 0 0.214058 -1.116769 1.446692 14 1 0 0.205591 1.117751 1.447478 15 1 0 -1.496445 -1.263356 -1.018478 16 1 0 -1.506541 1.251822 -1.018413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 2.490723 1.468265 0.000000 4 C 3.010560 2.490724 1.335440 0.000000 5 C 3.854923 3.917908 3.661043 3.296293 0.000000 6 C 3.296248 3.660840 3.918294 3.855256 1.327432 7 H 1.080072 2.127319 3.480685 4.090060 4.561201 8 H 2.112046 1.094428 2.162667 3.405125 4.676830 9 H 3.405124 2.162667 1.094428 2.112046 4.328224 10 H 4.090059 3.480685 2.127319 1.080072 3.734654 11 H 4.627925 4.785968 4.382038 3.717680 1.081007 12 H 3.717701 4.381905 4.786393 4.628372 2.125785 13 H 2.810071 2.799289 2.134274 1.081336 3.072824 14 H 1.081336 2.134274 2.799289 2.810069 3.522943 15 H 3.971222 3.662793 3.118487 2.863447 1.082498 16 H 2.863665 3.118415 3.663247 3.971601 2.123807 6 7 8 9 10 6 C 0.000000 7 H 3.734164 0.000000 8 H 4.327534 2.479602 0.000000 9 H 4.677561 4.289262 2.369704 0.000000 10 H 4.561848 5.169148 4.289263 2.479601 0.000000 11 H 2.125785 5.359679 5.632519 5.074584 3.960468 12 H 1.081007 3.959993 5.073958 5.633228 5.360425 13 H 3.522770 3.847927 3.858837 3.097650 1.804408 14 H 3.073500 1.804407 3.097650 3.858837 3.847925 15 H 2.123807 4.787842 4.325471 3.571423 3.150506 16 H 1.082497 3.150254 3.570746 4.326216 4.788446 11 12 13 14 15 11 H 0.000000 12 H 2.523962 0.000000 13 H 3.328880 4.089513 0.000000 14 H 4.089477 3.329674 2.234536 0.000000 15 H 1.805406 3.099638 3.004059 3.827210 0.000000 16 H 3.099637 1.805405 3.827197 3.004995 2.515199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653758 2.1190183 1.5774519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8835815783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716986929411E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087762 0.000000432 -0.000077983 2 6 0.000260463 0.000001273 0.000052042 3 6 0.000261116 0.000000788 0.000052650 4 6 0.000087257 0.000000352 -0.000078257 5 6 -0.000330166 -0.000002360 0.000029139 6 6 -0.000329975 -0.000000342 0.000029388 7 1 0.000008094 0.000000074 -0.000005956 8 1 0.000035173 0.000000099 0.000014470 9 1 0.000035395 0.000000174 0.000014666 10 1 0.000008134 -0.000000003 -0.000005904 11 1 -0.000083952 0.000000533 -0.000065655 12 1 -0.000083913 -0.000001209 -0.000065614 13 1 -0.000005881 -0.000000179 -0.000016610 14 1 -0.000005669 0.000000147 -0.000016440 15 1 0.000028059 0.000001314 0.000070011 16 1 0.000028103 -0.000001095 0.000070054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330166 RMS 0.000094258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000275 Magnitude of corrector gradient = 0.0006563824 Magnitude of analytic gradient = 0.0006530417 Magnitude of difference = 0.0000091130 Angle between gradients (degrees)= 0.7420 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001217 at pt 96 Maximum DWI gradient std dev = 0.857079995 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 9.93141 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816501 1.508376 0.638705 2 6 0 1.479434 0.740036 -0.229416 3 6 0 1.485561 -0.728226 -0.229504 4 6 0 0.828546 -1.502178 0.638132 5 6 0 -2.197491 -0.672290 -0.423878 6 6 0 -2.202810 0.655116 -0.423832 7 1 0 0.839528 2.587793 0.608372 8 1 0 2.083121 1.193316 -1.021868 9 1 0 2.093458 -1.176355 -1.021668 10 1 0 0.860586 -2.581361 0.607674 11 1 0 -2.898970 -1.273436 0.139176 12 1 0 -2.909084 1.250580 0.139265 13 1 0 0.210851 -1.116851 1.437766 14 1 0 0.202518 1.117815 1.438655 15 1 0 -1.484486 -1.263170 -0.986342 16 1 0 -1.494561 1.251731 -0.986249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 2.490746 1.468275 0.000000 4 C 3.010578 2.490747 1.335463 0.000000 5 C 3.868919 3.943635 3.688601 3.312624 0.000000 6 C 3.312593 3.688351 3.944043 3.869212 1.327417 7 H 1.080089 2.127340 3.480715 4.090094 4.573529 8 H 2.112130 1.094477 2.162694 3.405180 4.707623 9 H 3.405179 2.162694 1.094479 2.112132 4.361614 10 H 4.090093 3.480715 2.127339 1.080089 3.749732 11 H 4.668269 4.833255 4.433655 3.767713 1.081887 12 H 3.767742 4.433472 4.833691 4.668664 2.126247 13 H 2.810182 2.799434 2.134409 1.081406 3.076274 14 H 1.081403 2.134407 2.799433 2.810180 3.526124 15 H 3.951808 3.656582 3.111294 2.836575 1.083457 16 H 2.836785 3.111153 3.657050 3.952145 2.124200 6 7 8 9 10 6 C 0.000000 7 H 3.749201 0.000000 8 H 4.360792 2.479672 0.000000 9 H 4.708462 4.289311 2.369694 0.000000 10 H 4.574187 5.169197 4.289311 2.479672 0.000000 11 H 2.126248 5.394961 5.679271 5.126532 4.008045 12 H 1.081887 4.007529 5.125780 5.680071 5.395701 13 H 3.525787 3.848053 3.859024 3.097833 1.804439 14 H 3.077101 1.804436 3.097829 3.859024 3.848050 15 H 2.124200 4.772218 4.331675 3.579172 3.126960 16 H 1.083457 3.126635 3.578336 4.332521 4.772830 11 12 13 14 15 11 H 0.000000 12 H 2.524036 0.000000 13 H 3.373699 4.126115 0.000000 14 H 4.126253 3.374627 2.234682 0.000000 15 H 1.807667 3.100872 2.961735 3.794164 0.000000 16 H 3.100873 1.807667 3.794003 2.962798 2.514920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774645 2.0940291 1.5617751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7408137966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000404 -0.000002 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716336900454E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.93D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 0.000102924 -0.000024855 -0.000090159 2 6 0.000228358 0.000022916 0.000068110 3 6 0.000229125 -0.000021630 0.000069130 4 6 0.000102328 0.000026190 -0.000090679 5 6 -0.000315423 -0.000296135 0.000029722 6 6 -0.000317349 0.000293564 0.000029901 7 1 0.000007979 -0.000001523 -0.000005454 8 1 0.000020155 -0.000004020 0.000029396 9 1 0.000020033 0.000004357 0.000030088 10 1 0.000007984 0.000001635 -0.000005344 11 1 0.000263980 0.000203092 -0.000337061 12 1 0.000265452 -0.000200694 -0.000336861 13 1 0.000008758 -0.000003362 -0.000030516 14 1 0.000008610 0.000003305 -0.000029854 15 1 -0.000317158 0.000194090 0.000334672 16 1 -0.000315755 -0.000196930 0.000334911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337061 RMS 0.000175837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000874 at pt 26 Maximum DWI gradient std dev = 0.580876559 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816450 1.508376 0.638813 2 6 0 1.478893 0.740035 -0.229633 3 6 0 1.485018 -0.728229 -0.229722 4 6 0 0.828497 -1.502178 0.638241 5 6 0 -2.196934 -0.672288 -0.423781 6 6 0 -2.202253 0.655118 -0.423735 7 1 0 0.839442 2.587794 0.608453 8 1 0 2.082115 1.193314 -1.022394 9 1 0 2.092445 -1.176361 -1.022198 10 1 0 0.860499 -2.581363 0.607755 11 1 0 -2.899291 -1.273423 0.136506 12 1 0 -2.909404 1.250565 0.136595 13 1 0 0.211309 -1.116851 1.438222 14 1 0 0.202968 1.117819 1.439107 15 1 0 -1.483079 -1.263149 -0.983533 16 1 0 -1.493154 1.251720 -0.983440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 2.490730 1.468276 0.000000 4 C 3.010578 2.490731 1.335432 0.000000 5 C 3.868447 3.942595 3.687486 3.312075 0.000000 6 C 3.312042 3.687238 3.943001 3.868742 1.327418 7 H 1.080090 2.127322 3.480706 4.090095 4.573098 8 H 2.112056 1.094444 2.162679 3.405135 4.706280 9 H 3.405134 2.162679 1.094445 2.112056 4.360156 10 H 4.090094 3.480706 2.127322 1.080090 3.749203 11 H 4.668773 4.832862 4.433229 3.768351 1.081013 12 H 3.768379 4.433048 4.833297 4.669170 2.125794 13 H 2.810172 2.799382 2.134338 1.081373 3.076414 14 H 1.081372 2.134338 2.799381 2.810170 3.526240 15 H 3.949834 3.654366 3.108693 2.833843 1.082602 16 H 2.834051 3.108554 3.654831 3.950173 2.123755 6 7 8 9 10 6 C 0.000000 7 H 3.748674 0.000000 8 H 4.359341 2.479611 0.000000 9 H 4.707112 4.289278 2.369698 0.000000 10 H 4.573755 5.169200 4.289280 2.479610 0.000000 11 H 2.125794 5.395355 5.678225 5.125372 4.008591 12 H 1.081013 4.008077 5.124626 5.679020 5.396094 13 H 3.525910 3.848047 3.858939 3.097722 1.804416 14 H 3.077233 1.804414 3.097722 3.858939 3.848044 15 H 2.123755 4.770565 4.329703 3.576786 3.124458 16 H 1.082601 3.124135 3.575958 4.330542 4.771174 11 12 13 14 15 11 H 0.000000 12 H 2.524008 0.000000 13 H 3.375620 4.127680 0.000000 14 H 4.127810 3.376539 2.234686 0.000000 15 H 1.805615 3.099653 2.959265 3.792222 0.000000 16 H 3.099653 1.805615 3.792067 2.960320 2.514890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0775847 2.0950389 1.5623200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7547473382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716318699968E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092842 0.000000523 -0.000067068 2 6 0.000244095 0.000001208 0.000048961 3 6 0.000244891 0.000000717 0.000049703 4 6 0.000092293 0.000000303 -0.000067367 5 6 -0.000320042 -0.000002494 0.000021127 6 6 -0.000319792 -0.000000122 0.000021494 7 1 0.000008351 0.000000080 -0.000005199 8 1 0.000032048 0.000000091 0.000013052 9 1 0.000032315 0.000000157 0.000013289 10 1 0.000008405 -0.000000006 -0.000005131 11 1 -0.000074494 0.000000699 -0.000062746 12 1 -0.000074445 -0.000001298 -0.000062688 13 1 -0.000003677 -0.000000188 -0.000014506 14 1 -0.000003429 0.000000174 -0.000014304 15 1 0.000020293 0.000001319 0.000065661 16 1 0.000020347 -0.000001164 0.000065723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320042 RMS 0.000089870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006259125 Magnitude of analytic gradient = 0.0006226385 Magnitude of difference = 0.0000093483 Angle between gradients (degrees)= 0.8036 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873413407 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 10.19259 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821218 1.508406 0.635719 2 6 0 1.491022 0.740088 -0.227112 3 6 0 1.497193 -0.728186 -0.227158 4 6 0 0.833234 -1.502166 0.635131 5 6 0 -2.212992 -0.672347 -0.423060 6 6 0 -2.218297 0.655046 -0.422993 7 1 0 0.844535 2.587842 0.605604 8 1 0 2.100970 1.193385 -1.014761 9 1 0 2.111484 -1.176287 -1.014407 10 1 0 0.865630 -2.581365 0.604951 11 1 0 -2.940234 -1.273617 0.106039 12 1 0 -2.950320 1.250429 0.106169 13 1 0 0.209326 -1.116935 1.430008 14 1 0 0.201155 1.117898 1.431027 15 1 0 -1.474466 -1.262997 -0.951881 16 1 0 -1.484510 1.251634 -0.951745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 2.490752 1.468287 0.000000 4 C 3.010596 2.490752 1.335451 0.000000 5 C 3.883700 3.969016 3.715773 3.329844 0.000000 6 C 3.329826 3.715460 3.969451 3.883945 1.327403 7 H 1.080108 2.127335 3.480732 4.090130 4.586442 8 H 2.112129 1.094489 2.162706 3.405185 4.737228 9 H 3.405184 2.162707 1.094490 2.112131 4.393715 10 H 4.090128 3.480732 2.127335 1.080107 3.765511 11 H 4.708369 4.878732 4.483221 3.817229 1.081829 12 H 3.817260 4.482972 4.879180 4.708701 2.126218 13 H 2.810289 2.799522 2.134462 1.081431 3.082068 14 H 1.081429 2.134460 2.799521 2.810286 3.531391 15 H 3.933359 3.651267 3.105157 2.810923 1.083485 16 H 2.811113 3.104925 3.651748 3.933641 2.124123 6 7 8 9 10 6 C 0.000000 7 H 3.764923 0.000000 8 H 4.392728 2.479661 0.000000 9 H 4.738201 4.289319 2.369695 0.000000 10 H 4.587115 5.169250 4.289320 2.479662 0.000000 11 H 2.126220 5.430001 5.723288 5.175396 4.055085 12 H 1.081828 4.054508 5.174482 5.724203 5.430737 13 H 3.530847 3.848182 3.859118 3.097886 1.804441 14 H 3.083077 1.804437 3.097881 3.859117 3.848178 15 H 2.124122 4.757360 4.338375 3.587542 3.104491 16 H 1.083485 3.104068 3.586507 4.339343 4.757977 11 12 13 14 15 11 H 0.000000 12 H 2.524067 0.000000 13 H 3.420113 4.164172 0.000000 14 H 4.164525 3.421200 2.234849 0.000000 15 H 1.807701 3.100794 2.920596 3.762262 0.000000 16 H 3.100796 1.807701 3.761908 2.921807 2.514651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0891074 2.0692837 1.5462911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6036571633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000407 -0.000002 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715715428913E-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=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107079 -0.000021172 -0.000074461 2 6 0.000212021 0.000019619 0.000061491 3 6 0.000212910 -0.000018560 0.000062737 4 6 0.000106464 0.000022626 -0.000075066 5 6 -0.000305168 -0.000273953 0.000019933 6 6 -0.000306752 0.000271461 0.000020196 7 1 0.000008335 -0.000001296 -0.000004571 8 1 0.000018420 -0.000003355 0.000025178 9 1 0.000018288 0.000003718 0.000026011 10 1 0.000008351 0.000001416 -0.000004436 11 1 0.000259965 0.000188145 -0.000296777 12 1 0.000261236 -0.000185671 -0.000296503 13 1 0.000009318 -0.000002779 -0.000025541 14 1 0.000009152 0.000002698 -0.000024752 15 1 -0.000310405 0.000178890 0.000293124 16 1 -0.000309211 -0.000181787 0.000293438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310405 RMS 0.000163606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.588364377 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 0.821157 1.508407 0.635813 2 6 0 1.490508 0.740086 -0.227326 3 6 0 1.496677 -0.728188 -0.227374 4 6 0 0.833175 -1.502167 0.635226 5 6 0 -2.212451 -0.672345 -0.422951 6 6 0 -2.217756 0.655048 -0.422884 7 1 0 0.844440 2.587844 0.605669 8 1 0 2.100026 1.193382 -1.015269 9 1 0 2.110531 -1.176292 -1.014922 10 1 0 0.865533 -2.581368 0.605015 11 1 0 -2.940533 -1.273604 0.103345 12 1 0 -2.950619 1.250415 0.103475 13 1 0 0.209740 -1.116938 1.430438 14 1 0 0.201560 1.117904 1.431451 15 1 0 -1.473113 -1.262982 -0.949027 16 1 0 -1.483157 1.251628 -0.948892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 2.490738 1.468288 0.000000 4 C 3.010598 2.490739 1.335424 0.000000 5 C 3.883225 3.968014 3.714700 3.329291 0.000000 6 C 3.329272 3.714390 3.968448 3.883472 1.327404 7 H 1.080109 2.127320 3.480724 4.090133 4.586009 8 H 2.112065 1.094461 2.162694 3.405148 4.735952 9 H 3.405146 2.162693 1.094461 2.112065 4.392330 10 H 4.090131 3.480725 2.127319 1.080109 3.764979 11 H 4.708866 4.878362 4.482821 3.817853 1.081020 12 H 3.817884 4.482574 4.878808 4.709200 2.125800 13 H 2.810284 2.799480 2.134402 1.081404 3.082162 14 H 1.081402 2.134402 2.799479 2.810282 3.531466 15 H 3.931410 3.649134 3.102650 2.808208 1.082695 16 H 2.808397 3.102421 3.649613 3.931693 2.123713 6 7 8 9 10 6 C 0.000000 7 H 3.764394 0.000000 8 H 4.391351 2.479608 0.000000 9 H 4.736917 4.289291 2.369698 0.000000 10 H 4.586680 5.169255 4.289293 2.479607 0.000000 11 H 2.125800 5.430389 5.722286 5.174286 4.055620 12 H 1.081020 4.055045 5.173380 5.723195 5.431125 13 H 3.530931 3.848181 3.859047 3.097791 1.804423 14 H 3.083161 1.804420 3.097791 3.859047 3.848177 15 H 2.123713 4.755732 4.336523 3.585298 3.102008 16 H 1.082694 3.101587 3.584272 4.337482 4.756346 11 12 13 14 15 11 H 0.000000 12 H 2.524040 0.000000 13 H 3.421978 4.165700 0.000000 14 H 4.166044 3.423056 2.234857 0.000000 15 H 1.805802 3.099669 2.918077 3.760296 0.000000 16 H 3.099668 1.805802 3.759949 2.919279 2.514630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0892303 2.0702478 1.5468114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6169402493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715699947855E-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 0.000099114 0.000000546 -0.000053755 2 6 0.000225795 0.000001111 0.000045048 3 6 0.000226778 0.000000663 0.000045961 4 6 0.000098484 0.000000339 -0.000054097 5 6 -0.000309336 -0.000002537 0.000011416 6 6 -0.000309015 0.000000003 0.000011924 7 1 0.000008714 0.000000078 -0.000004231 8 1 0.000028548 0.000000086 0.000011325 9 1 0.000028872 0.000000133 0.000011614 10 1 0.000008784 -0.000000001 -0.000004146 11 1 -0.000064771 0.000000789 -0.000057702 12 1 -0.000064711 -0.000001308 -0.000057621 13 1 -0.000001209 -0.000000173 -0.000012001 14 1 -0.000000911 0.000000180 -0.000011757 15 1 0.000012399 0.000001246 0.000058968 16 1 0.000012465 -0.000001156 0.000059054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309336 RMS 0.000085153 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 = 0.0005927404 Magnitude of analytic gradient = 0.0005899561 Magnitude of difference = 0.0000087874 Angle between gradients (degrees)= 0.8076 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001016 at pt 96 Maximum DWI gradient std dev = 0.869045427 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 10.45370 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826684 1.508437 0.633194 2 6 0 1.502626 0.740140 -0.224834 3 6 0 1.508857 -0.728146 -0.224826 4 6 0 0.838662 -1.502148 0.632585 5 6 0 -2.229260 -0.672408 -0.422684 6 6 0 -2.234545 0.654973 -0.422585 7 1 0 0.850213 2.587891 0.603225 8 1 0 2.118114 1.193453 -1.008166 9 1 0 2.128865 -1.176226 -1.007607 10 1 0 0.871359 -2.581363 0.602634 11 1 0 -2.979423 -1.273781 0.073099 12 1 0 -2.989471 1.250278 0.073289 13 1 0 0.209245 -1.117015 1.423181 14 1 0 0.201292 1.117990 1.424373 15 1 0 -1.468053 -1.262867 -0.918525 16 1 0 -1.478057 1.251550 -0.918327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 2.490756 1.468299 0.000000 4 C 3.010609 2.490757 1.335437 0.000000 5 C 3.899969 3.995173 3.743765 3.348762 0.000000 6 C 3.348759 3.743368 3.995646 3.900148 1.327391 7 H 1.080126 2.127325 3.480745 4.090160 4.600565 8 H 2.112124 1.094499 2.162721 3.405191 4.766958 9 H 3.405190 2.162721 1.094501 2.112127 4.425972 10 H 4.090158 3.480745 2.127324 1.080126 3.782754 11 H 4.747725 4.922743 4.531130 3.865611 1.081755 12 H 3.865640 4.530789 4.923210 4.747974 2.126177 13 H 2.810393 2.799609 2.134511 1.081450 3.090501 14 H 1.081447 2.134508 2.799608 2.810390 3.539029 15 H 3.918389 3.649407 3.103086 2.790006 1.083484 16 H 2.790168 3.102732 3.649904 3.918592 2.124049 6 7 8 9 10 6 C 0.000000 7 H 3.782088 0.000000 8 H 4.424760 2.479639 0.000000 9 H 4.768111 4.289325 2.369703 0.000000 10 H 4.601259 5.169298 4.289326 2.479639 0.000000 11 H 2.126179 5.464399 5.765523 5.222265 4.101061 12 H 1.081754 4.100392 5.221130 5.766595 5.465134 13 H 3.538206 3.848311 3.859209 3.097931 1.804441 14 H 3.091753 1.804436 3.097926 3.859208 3.848306 15 H 2.124047 4.745358 4.347659 3.599064 3.086294 16 H 1.083484 3.085737 3.597762 4.348788 4.745978 11 12 13 14 15 11 H 0.000000 12 H 2.524079 0.000000 13 H 3.466251 4.202150 0.000000 14 H 4.202791 3.467548 2.235020 0.000000 15 H 1.807672 3.100694 2.884127 3.734215 0.000000 16 H 3.100697 1.807672 3.733597 2.885532 2.514437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998910 2.0436185 1.5304008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4556084775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000409 -0.000002 -0.000056 Rot= 1.000000 -0.000001 0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715147218930E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.13D-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=1.51D-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 0.000109579 -0.000016923 -0.000057620 2 6 0.000194240 0.000015761 0.000053568 3 6 0.000195302 -0.000014964 0.000055115 4 6 0.000108902 0.000018513 -0.000058357 5 6 -0.000291713 -0.000246518 0.000009812 6 6 -0.000292872 0.000244120 0.000010176 7 1 0.000008591 -0.000001046 -0.000003612 8 1 0.000016791 -0.000002611 0.000020477 9 1 0.000016659 0.000003009 0.000021491 10 1 0.000008621 0.000001176 -0.000003443 11 1 0.000245870 0.000169366 -0.000253615 12 1 0.000246882 -0.000166871 -0.000253257 13 1 0.000009477 -0.000002168 -0.000020332 14 1 0.000009301 0.000002057 -0.000019378 15 1 -0.000293281 0.000160447 0.000249288 16 1 -0.000292346 -0.000163348 0.000249688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293281 RMS 0.000148766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000672 at pt 128 Maximum DWI gradient std dev = 0.573671956 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 0.826615 1.508439 0.633268 2 6 0 1.502162 0.740138 -0.225035 3 6 0 1.508391 -0.728149 -0.225028 4 6 0 0.838595 -1.502150 0.632660 5 6 0 -2.228759 -0.672406 -0.422568 6 6 0 -2.234044 0.654975 -0.422469 7 1 0 0.850114 2.587894 0.603270 8 1 0 2.117275 1.193451 -1.008632 9 1 0 2.128015 -1.176230 -1.008079 10 1 0 0.871257 -2.581367 0.602677 11 1 0 -2.979699 -1.273769 0.070456 12 1 0 -2.989747 1.250266 0.070645 13 1 0 0.209597 -1.117020 1.423561 14 1 0 0.201634 1.117998 1.424747 15 1 0 -1.466800 -1.262857 -0.915706 16 1 0 -1.476804 1.251547 -0.915508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335415 0.000000 3 C 2.490746 1.468300 0.000000 4 C 3.010613 2.490747 1.335415 0.000000 5 C 3.899511 3.994255 3.742782 3.348230 0.000000 6 C 3.348225 3.742388 3.994725 3.899692 1.327392 7 H 1.080127 2.127312 3.480739 4.090166 4.600147 8 H 2.112074 1.094477 2.162711 3.405162 4.765805 9 H 3.405159 2.162710 1.094477 2.112073 4.424719 10 H 4.090164 3.480739 2.127311 1.080127 3.782242 11 H 4.748206 4.922419 4.530779 3.866212 1.081027 12 H 3.866241 4.530442 4.922885 4.748459 2.125801 13 H 2.810393 2.799577 2.134463 1.081428 3.090543 14 H 1.081427 2.134463 2.799576 2.810391 3.539057 15 H 3.916523 3.647431 3.100760 2.787390 1.082774 16 H 2.787551 3.100408 3.647924 3.916727 2.123681 6 7 8 9 10 6 C 0.000000 7 H 3.781579 0.000000 8 H 4.423518 2.479595 0.000000 9 H 4.766949 4.289301 2.369705 0.000000 10 H 4.600840 5.169304 4.289304 2.479594 0.000000 11 H 2.125801 5.464778 5.764611 5.221254 4.101577 12 H 1.081028 4.100911 5.220128 5.765676 5.465512 13 H 3.538245 3.848315 3.859154 3.097855 1.804427 14 H 3.091782 1.804424 3.097854 3.859153 3.848311 15 H 2.123682 4.743802 4.345995 3.597045 3.083905 16 H 1.082773 3.083351 3.595754 4.347113 4.744419 11 12 13 14 15 11 H 0.000000 12 H 2.524055 0.000000 13 H 3.468007 4.203597 0.000000 14 H 4.204227 3.469293 2.235033 0.000000 15 H 1.805962 3.099685 2.881623 3.732273 0.000000 16 H 3.099684 1.805962 3.731663 2.883016 2.514424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000214 2.0444977 1.5308742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4678215195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715134691180E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103969 0.000000515 -0.000040050 2 6 0.000205528 0.000000993 0.000040284 3 6 0.000206766 0.000000617 0.000041432 4 6 0.000103200 0.000000427 -0.000040467 5 6 -0.000295414 -0.000002461 0.000002018 6 6 -0.000295010 0.000000021 0.000002694 7 1 0.000008976 0.000000071 -0.000003209 8 1 0.000024863 0.000000082 0.000009445 9 1 0.000025270 0.000000106 0.000009806 10 1 0.000009065 0.000000009 -0.000003101 11 1 -0.000055641 0.000000787 -0.000051619 12 1 -0.000055566 -0.000001230 -0.000051510 13 1 0.000001104 -0.000000140 -0.000009426 14 1 0.000001477 0.000000170 -0.000009123 15 1 0.000005667 0.000001106 0.000051356 16 1 0.000005745 -0.000001075 0.000051470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295414 RMS 0.000079845 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 = 0.0005552721 Magnitude of analytic gradient = 0.0005531835 Magnitude of difference = 0.0000076847 Angle between gradients (degrees)= 0.7645 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854987371 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 10.71481 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832917 1.508467 0.631186 2 6 0 1.514177 0.740191 -0.222624 3 6 0 1.520494 -0.728107 -0.222537 4 6 0 0.844842 -1.502121 0.630548 5 6 0 -2.246254 -0.672473 -0.422775 6 6 0 -2.251511 0.654897 -0.422629 7 1 0 0.856579 2.587939 0.601292 8 1 0 2.134404 1.193522 -1.002213 9 1 0 2.145491 -1.176173 -1.001363 10 1 0 0.877798 -2.581352 0.600789 11 1 0 -3.016666 -1.273930 0.040647 12 1 0 -3.026662 1.250128 0.040924 13 1 0 0.210660 -1.117083 1.417390 14 1 0 0.203014 1.118086 1.418826 15 1 0 -1.465021 -1.262779 -0.886590 16 1 0 -1.474970 1.251475 -0.886301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 2.490757 1.468312 0.000000 4 C 3.010612 2.490758 1.335424 0.000000 5 C 3.917732 4.022005 3.772477 3.369374 0.000000 6 C 3.369392 3.771961 4.022532 3.917819 1.327381 7 H 1.080145 2.127309 3.480752 4.090181 4.615905 8 H 2.112120 1.094508 2.162738 3.405197 4.796650 9 H 3.405195 2.162739 1.094510 2.112122 4.458240 10 H 4.090179 3.480752 2.127308 1.080144 3.801474 11 H 4.786414 4.965333 4.577446 3.912965 1.081685 12 H 3.912990 4.576976 4.965828 4.786551 2.126134 13 H 2.810487 2.799691 2.134556 1.081462 3.101663 14 H 1.081458 2.134552 2.799689 2.810483 3.549157 15 H 3.906913 3.650803 3.104858 2.773889 1.083472 16 H 2.774013 3.104332 3.651320 3.907000 2.123986 6 7 8 9 10 6 C 0.000000 7 H 3.800696 0.000000 8 H 4.456712 2.479609 0.000000 9 H 4.798059 4.289328 2.369721 0.000000 10 H 4.616630 5.169334 4.289329 2.479609 0.000000 11 H 2.126137 5.498216 5.805979 5.267182 4.146078 12 H 1.081684 4.145275 5.265732 5.807276 5.498954 13 H 3.547939 3.848430 3.859295 3.097971 1.804437 14 H 3.103256 1.804432 3.097965 3.859295 3.848424 15 H 2.123984 4.736206 4.359202 3.613374 3.072415 16 H 1.083473 3.071675 3.611699 4.360556 4.736826 11 12 13 14 15 11 H 0.000000 12 H 2.524077 0.000000 13 H 3.512216 4.240118 0.000000 14 H 4.241163 3.513809 2.235183 0.000000 15 H 1.807621 3.100597 2.852623 3.710230 0.000000 16 H 3.100602 1.807622 3.709233 2.854301 2.514274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096582 2.0171574 1.5141795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2967078270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000407 -0.000002 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633452490E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-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 0.000109107 -0.000012657 -0.000041730 2 6 0.000175099 0.000011866 0.000044946 3 6 0.000176434 -0.000011379 0.000046929 4 6 0.000108298 0.000014410 -0.000042675 5 6 -0.000273776 -0.000219836 0.000001132 6 6 -0.000274443 0.000217551 0.000001630 7 1 0.000008615 -0.000000799 -0.000002708 8 1 0.000015185 -0.000001885 0.000015814 9 1 0.000015061 0.000002331 0.000017081 10 1 0.000008663 0.000000939 -0.000002493 11 1 0.000228667 0.000150985 -0.000214228 12 1 0.000229386 -0.000148448 -0.000213765 13 1 0.000009249 -0.000001611 -0.000015490 14 1 0.000009074 0.000001459 -0.000014305 15 1 -0.000272633 0.000142719 0.000209678 16 1 -0.000271988 -0.000145644 0.000210185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274443 RMS 0.000133925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 128 Maximum DWI gradient std dev = 0.548018955 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 0.832844 1.508470 0.631242 2 6 0 1.513770 0.740190 -0.222806 3 6 0 1.520083 -0.728109 -0.222721 4 6 0 0.844772 -1.502124 0.630606 5 6 0 -2.245801 -0.672472 -0.422658 6 6 0 -2.251058 0.654899 -0.422512 7 1 0 0.856480 2.587943 0.601319 8 1 0 2.133676 1.193519 -1.002628 9 1 0 2.144749 -1.176176 -1.001786 10 1 0 0.877696 -2.581357 0.600814 11 1 0 -3.016908 -1.273918 0.038098 12 1 0 -3.026904 1.250118 0.038376 13 1 0 0.210954 -1.117090 1.417720 14 1 0 0.203294 1.118096 1.419147 15 1 0 -1.463895 -1.262773 -0.883860 16 1 0 -1.473844 1.251475 -0.883571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 2.490750 1.468312 0.000000 4 C 3.010618 2.490751 1.335407 0.000000 5 C 3.917304 4.021185 3.771598 3.368877 0.000000 6 C 3.368892 3.771085 4.021708 3.917393 1.327381 7 H 1.080146 2.127300 3.480748 4.090189 4.615515 8 H 2.112081 1.094492 2.162731 3.405175 4.795635 9 H 3.405173 2.162730 1.094493 2.112081 4.457134 10 H 4.090186 3.480748 2.127299 1.080145 3.800996 11 H 4.786868 4.965052 4.577142 3.913530 1.081037 12 H 3.913552 4.576676 4.965546 4.787009 2.125800 13 H 2.810491 2.799668 2.134519 1.081446 3.101664 14 H 1.081444 2.134519 2.799667 2.810488 3.549147 15 H 3.905168 3.649019 3.102757 2.771433 1.082839 16 H 2.771555 3.102235 3.649531 3.905255 2.123659 6 7 8 9 10 6 C 0.000000 7 H 3.800221 0.000000 8 H 4.455619 2.479575 0.000000 9 H 4.797032 4.289309 2.369721 0.000000 10 H 4.616238 5.169343 4.289312 2.479573 0.000000 11 H 2.125800 5.498575 5.805160 5.266272 4.146563 12 H 1.081037 4.145763 5.264834 5.806448 5.499313 13 H 3.547943 3.848439 3.859256 3.097913 1.804427 14 H 3.103241 1.804423 3.097912 3.859255 3.848433 15 H 2.123660 4.734755 4.357751 3.611609 3.070174 16 H 1.082838 3.069439 3.609950 4.359092 4.735371 11 12 13 14 15 11 H 0.000000 12 H 2.524056 0.000000 13 H 3.513836 4.241461 0.000000 14 H 4.242491 3.515415 2.235199 0.000000 15 H 1.806095 3.099699 2.850195 3.708356 0.000000 16 H 3.099698 1.806096 3.707368 2.851858 2.514267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097919 2.0179383 1.5145989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3077121054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714623417880E-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 0.000105776 0.000000463 -0.000027562 2 6 0.000183765 0.000000873 0.000034868 3 6 0.000185373 0.000000567 0.000036354 4 6 0.000104781 0.000000524 -0.000028105 5 6 -0.000277092 -0.000002310 -0.000005636 6 6 -0.000276573 -0.000000016 -0.000004747 7 1 0.000008999 0.000000063 -0.000002271 8 1 0.000021185 0.000000077 0.000007564 9 1 0.000021715 0.000000081 0.000008032 10 1 0.000009116 0.000000022 -0.000002130 11 1 -0.000047538 0.000000730 -0.000045586 12 1 -0.000047445 -0.000001106 -0.000045443 13 1 0.000002970 -0.000000104 -0.000007059 14 1 0.000003456 0.000000154 -0.000006665 15 1 0.000000707 0.000000945 0.000044118 16 1 0.000000803 -0.000000963 0.000044267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277092 RMS 0.000073826 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 = 0.0005129441 Magnitude of analytic gradient = 0.0005114844 Magnitude of difference = 0.0000065025 Angle between gradients (degrees)= 0.7088 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000687 at pt 128 Maximum DWI gradient std dev = 0.848891294 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 10.97595 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839861 1.508497 0.629704 2 6 0 1.525579 0.740242 -0.220528 3 6 0 1.532022 -0.728068 -0.220325 4 6 0 0.851708 -1.502084 0.629024 5 6 0 -2.263832 -0.672544 -0.423307 6 6 0 -2.269048 0.654818 -0.423093 7 1 0 0.863572 2.587985 0.599811 8 1 0 2.149701 1.193589 -0.997005 9 1 0 2.161284 -1.176129 -0.995725 10 1 0 0.884899 -2.581330 0.599436 11 1 0 -3.052206 -1.274065 0.008625 12 1 0 -3.062125 1.249982 0.009032 13 1 0 0.213490 -1.117135 1.412648 14 1 0 0.206299 1.118186 1.414447 15 1 0 -1.464839 -1.262727 -0.855958 16 1 0 -1.474708 1.251405 -0.855535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 2.490755 1.468324 0.000000 4 C 3.010604 2.490756 1.335411 0.000000 5 C 3.936836 4.049286 3.801683 3.391478 0.000000 6 C 3.391529 3.800990 4.049892 3.936787 1.327372 7 H 1.080162 2.127290 3.480755 4.090190 4.632329 8 H 2.112116 1.094518 2.162758 3.405203 4.826060 9 H 3.405201 2.162759 1.094520 2.112119 4.490313 10 H 4.090187 3.480755 2.127289 1.080162 3.821515 11 H 4.824581 5.006602 4.622303 3.959473 1.081632 12 H 3.959490 4.621641 5.007142 4.824556 2.126098 13 H 2.810567 2.799766 2.134597 1.081469 3.115368 14 H 1.081464 2.134592 2.799764 2.810562 3.561685 15 H 3.898528 3.654895 3.109835 2.762038 1.083463 16 H 2.762112 3.109059 3.655439 3.898439 2.123939 6 7 8 9 10 6 C 0.000000 7 H 3.820573 0.000000 8 H 4.488317 2.479575 0.000000 9 H 4.827848 4.289329 2.369746 0.000000 10 H 4.633099 5.169359 4.289331 2.479575 0.000000 11 H 2.126102 5.531569 5.844694 5.310254 4.190322 12 H 1.081630 4.189316 5.308335 5.846328 5.532317 13 H 3.559882 3.848535 3.859377 3.098007 1.804431 14 H 3.117468 1.804424 3.097999 3.859375 3.848527 15 H 2.123936 4.729561 4.372446 3.629850 3.062378 16 H 1.083465 3.061378 3.627630 4.374130 4.730174 11 12 13 14 15 11 H 0.000000 12 H 2.524067 0.000000 13 H 3.558185 4.278205 0.000000 14 H 4.279843 3.560218 2.235334 0.000000 15 H 1.807586 3.100522 2.825697 3.690012 0.000000 16 H 3.100528 1.807587 3.688448 2.827782 2.514151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183706 1.9901880 1.4977764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1287605765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000401 -0.000002 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173076464E-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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-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=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105491 -0.000008758 -0.000027977 2 6 0.000154990 0.000008304 0.000036201 3 6 0.000156768 -0.000008194 0.000038834 4 6 0.000104438 0.000010722 -0.000029248 5 6 -0.000251680 -0.000198461 -0.000005261 6 6 -0.000251757 0.000196301 -0.000004576 7 1 0.000008370 -0.000000569 -0.000001938 8 1 0.000013536 -0.000001237 0.000011531 9 1 0.000013444 0.000001752 0.000013158 10 1 0.000008445 0.000000722 -0.000001659 11 1 0.000214797 0.000136269 -0.000182355 12 1 0.000215182 -0.000133576 -0.000181750 13 1 0.000008733 -0.000001152 -0.000011355 14 1 0.000008575 0.000000944 -0.000009841 15 1 -0.000254820 0.000128601 0.000177788 16 1 -0.000254512 -0.000131669 0.000178448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254820 RMS 0.000121062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580524298 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 0.839787 1.508501 0.629748 2 6 0 1.525217 0.740240 -0.220694 3 6 0 1.531655 -0.728070 -0.220495 4 6 0 0.851637 -1.502089 0.629070 5 6 0 -2.263419 -0.672542 -0.423192 6 6 0 -2.268636 0.654820 -0.422979 7 1 0 0.863475 2.587989 0.599827 8 1 0 2.149064 1.193586 -0.997378 9 1 0 2.160628 -1.176131 -0.996111 10 1 0 0.884798 -2.581336 0.599449 11 1 0 -3.052402 -1.274055 0.006168 12 1 0 -3.062321 1.249974 0.006575 13 1 0 0.213739 -1.117144 1.412940 14 1 0 0.206530 1.118197 1.414727 15 1 0 -1.463838 -1.262724 -0.853320 16 1 0 -1.473707 1.251405 -0.852896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 2.490751 1.468324 0.000000 4 C 3.010613 2.490752 1.335399 0.000000 5 C 3.936435 4.048546 3.800889 3.391014 0.000000 6 C 3.391061 3.800202 4.049147 3.936389 1.327372 7 H 1.080163 2.127283 3.480753 4.090200 4.631965 8 H 2.112089 1.094507 2.162753 3.405189 4.825156 9 H 3.405185 2.162752 1.094507 2.112088 4.489324 10 H 4.090196 3.480753 2.127282 1.080163 3.821068 11 H 4.824998 5.006341 4.622019 3.959991 1.081046 12 H 3.960004 4.621362 5.006879 4.824979 2.125797 13 H 2.810575 2.799752 2.134571 1.081457 3.115344 14 H 1.081454 2.134570 2.799751 2.810572 3.561649 15 H 3.896905 3.653291 3.107942 2.759746 1.082892 16 H 2.759817 3.107171 3.653827 3.896816 2.123644 6 7 8 9 10 6 C 0.000000 7 H 3.820130 0.000000 8 H 4.487346 2.479549 0.000000 9 H 4.826928 4.289315 2.369746 0.000000 10 H 4.632732 5.169369 4.289319 2.479547 0.000000 11 H 2.125797 5.531899 5.843938 5.309410 4.190765 12 H 1.081047 4.189762 5.307507 5.845559 5.532647 13 H 3.559865 3.848548 3.859351 3.097964 1.804424 14 H 3.117423 1.804419 3.097962 3.859349 3.848541 15 H 2.123645 4.728215 4.371187 3.628311 3.060288 16 H 1.082892 3.059294 3.626112 4.372852 4.728821 11 12 13 14 15 11 H 0.000000 12 H 2.524049 0.000000 13 H 3.559678 4.279449 0.000000 14 H 4.281068 3.561691 2.235353 0.000000 15 H 1.806207 3.099713 2.823365 3.688218 0.000000 16 H 3.099712 1.806208 3.686667 2.825430 2.514149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1185001 1.9908860 1.4981515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1387279867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714164788790E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104210 0.000000427 -0.000017031 2 6 0.000161205 0.000000753 0.000029065 3 6 0.000163380 0.000000513 0.000031065 4 6 0.000102852 0.000000600 -0.000017784 5 6 -0.000254717 -0.000002161 -0.000011065 6 6 -0.000254023 -0.000000044 -0.000009882 7 1 0.000008749 0.000000056 -0.000001487 8 1 0.000017638 0.000000068 0.000005775 9 1 0.000018356 0.000000059 0.000006407 10 1 0.000008907 0.000000031 -0.000001299 11 1 -0.000040471 0.000000677 -0.000040237 12 1 -0.000040352 -0.000000991 -0.000040046 13 1 0.000004287 -0.000000071 -0.000005037 14 1 0.000004947 0.000000141 -0.000004504 15 1 -0.000002547 0.000000813 0.000037931 16 1 -0.000002423 -0.000000871 0.000038129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254717 RMS 0.000067165 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 = 0.0004663643 Magnitude of analytic gradient = 0.0004653348 Magnitude of difference = 0.0000056023 Angle between gradients (degrees)= 0.6773 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000533 at pt 128 Maximum DWI gradient std dev = 0.860939804 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 11.23716 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847440 1.508528 0.628742 2 6 0 1.536723 0.740291 -0.218600 3 6 0 1.543363 -0.728029 -0.218218 4 6 0 0.859163 -1.502038 0.627992 5 6 0 -2.281825 -0.672621 -0.424235 6 6 0 -2.286978 0.654735 -0.423918 7 1 0 0.871099 2.588031 0.598757 8 1 0 2.163854 1.193652 -0.992655 9 1 0 2.176212 -1.176094 -0.990705 10 1 0 0.892593 -2.581298 0.598580 11 1 0 -3.086309 -1.274190 -0.023265 12 1 0 -3.096109 1.249842 -0.022662 13 1 0 0.217588 -1.117171 1.408913 14 1 0 0.211110 1.118294 1.411279 15 1 0 -1.466913 -1.262709 -0.826244 16 1 0 -1.476659 1.251330 -0.825617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 2.490751 1.468335 0.000000 4 C 3.010589 2.490752 1.335400 0.000000 5 C 3.957078 4.076753 3.831132 3.414808 0.000000 6 C 3.414913 3.830166 4.077483 3.956815 1.327365 7 H 1.080179 2.127269 3.480754 4.090191 4.649655 8 H 2.112113 1.094527 2.162780 3.405210 4.854908 9 H 3.405208 2.162781 1.094530 2.112118 4.521998 10 H 4.090187 3.480753 2.127267 1.080178 3.842672 11 H 4.862408 5.046655 4.665851 4.005346 1.081600 12 H 4.005349 4.664887 5.047269 4.862136 2.126072 13 H 2.810637 2.799836 2.134635 1.081470 3.131313 14 H 1.081463 2.134629 2.799833 2.810631 3.576480 15 H 3.892682 3.661021 3.117265 2.753672 1.083465 16 H 2.753679 3.116104 3.661602 3.892310 2.123908 6 7 8 9 10 6 C 0.000000 7 H 3.841478 0.000000 8 H 4.519270 2.479537 0.000000 9 H 4.857289 4.289330 2.369779 0.000000 10 H 4.650493 5.169374 4.289333 2.479537 0.000000 11 H 2.126077 5.564598 5.881681 5.351607 4.234016 12 H 1.081597 4.232689 5.348949 5.883846 5.565368 13 H 3.573762 3.848630 3.859454 3.098040 1.804422 14 H 3.134211 1.804413 3.098029 3.859452 3.848620 15 H 2.123903 4.724948 4.386784 3.647864 3.055499 16 H 1.083469 3.054109 3.644799 4.388976 4.725541 11 12 13 14 15 11 H 0.000000 12 H 2.524051 0.000000 13 H 3.604376 4.316567 0.000000 14 H 4.319128 3.607103 2.235476 0.000000 15 H 1.807582 3.100474 2.802616 3.673070 0.000000 16 H 3.100483 1.807583 3.670613 2.805346 2.514058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260499 1.9630285 1.4813518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9542104115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= -0.000393 -0.000002 -0.000052 Rot= 1.000000 0.000000 0.000198 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764185467E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099303 -0.000005366 -0.000016600 2 6 0.000134390 0.000005215 0.000027656 3 6 0.000136917 -0.000005562 0.000031296 4 6 0.000097824 0.000007624 -0.000018379 5 6 -0.000226662 -0.000184073 -0.000009406 6 6 -0.000225923 0.000182032 -0.000008443 7 1 0.000007885 -0.000000369 -0.000001327 8 1 0.000011815 -0.000000687 0.000007728 9 1 0.000011811 0.000001299 0.000009886 10 1 0.000008007 0.000000536 -0.000000950 11 1 0.000207543 0.000126482 -0.000158329 12 1 0.000207489 -0.000123396 -0.000157500 13 1 0.000008016 -0.000000799 -0.000008027 14 1 0.000007930 0.000000521 -0.000006037 15 1 -0.000243101 0.000119058 0.000153764 16 1 -0.000243246 -0.000122515 0.000154666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243246 RMS 0.000110997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575615813 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 0.847362 1.508533 0.628779 2 6 0 1.536387 0.740290 -0.218758 3 6 0 1.543020 -0.728030 -0.218381 4 6 0 0.859090 -1.502043 0.628032 5 6 0 -2.281433 -0.672619 -0.424122 6 6 0 -2.286587 0.654736 -0.423804 7 1 0 0.871002 2.588037 0.598767 8 1 0 2.163273 1.193649 -0.993003 9 1 0 2.175602 -1.176095 -0.991073 10 1 0 0.892491 -2.581304 0.598586 11 1 0 -3.086453 -1.274180 -0.025686 12 1 0 -3.096254 1.249837 -0.025083 13 1 0 0.217810 -1.117182 1.409186 14 1 0 0.211305 1.118305 1.411533 15 1 0 -1.466003 -1.262709 -0.823642 16 1 0 -1.475749 1.251330 -0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 1.468335 0.000000 4 C 3.010599 2.490751 1.335391 0.000000 5 C 3.956688 4.076056 3.830383 3.414360 0.000000 6 C 3.414459 3.829424 4.076779 3.956430 1.327365 7 H 1.080180 2.127264 3.480753 4.090202 4.649303 8 H 2.112096 1.094521 2.162777 3.405202 4.854069 9 H 3.405197 2.162776 1.094521 2.112095 4.521071 10 H 4.090197 3.480753 2.127262 1.080179 3.842238 11 H 4.862789 5.046386 4.665558 4.005818 1.081057 12 H 4.005816 4.664602 5.046997 4.862525 2.125795 13 H 2.810649 2.799829 2.134617 1.081462 3.131272 14 H 1.081458 2.134616 2.799828 2.810645 3.576420 15 H 3.891139 3.659540 3.115516 2.751489 1.082935 16 H 2.751491 3.114362 3.660111 3.890767 2.123633 6 7 8 9 10 6 C 0.000000 7 H 3.841050 0.000000 8 H 4.518369 2.479519 0.000000 9 H 4.856425 4.289320 2.369777 0.000000 10 H 4.650137 5.169385 4.289325 2.479516 0.000000 11 H 2.125794 5.564900 5.880944 5.350777 4.234417 12 H 1.081057 4.233094 5.348144 5.883090 5.565670 13 H 3.573731 3.848646 3.859439 3.098009 1.804417 14 H 3.134138 1.804411 3.098007 3.859437 3.848637 15 H 2.123635 4.723672 4.385660 3.646481 3.053508 16 H 1.082935 3.052129 3.643447 4.387825 4.724255 11 12 13 14 15 11 H 0.000000 12 H 2.524036 0.000000 13 H 3.605782 4.317745 0.000000 14 H 4.320277 3.608477 2.235497 0.000000 15 H 1.806301 3.099726 2.800344 3.671321 0.000000 16 H 3.099725 1.806303 3.668884 2.803043 2.514058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261702 1.9636777 1.4817022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9635207744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC of excercise 1.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713756942304E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099863 0.000000428 -0.000008449 2 6 0.000138463 0.000000645 0.000023078 3 6 0.000141547 0.000000454 0.000025900 4 6 0.000097925 0.000000649 -0.000009546 5 6 -0.000229506 -0.000002085 -0.000014522 6 6 -0.000228522 -0.000000015 -0.000012894 7 1 0.000008265 0.000000052 -0.000000870 8 1 0.000014264 0.000000055 0.000004099 9 1 0.000015281 0.000000042 0.000004988 10 1 0.000008486 0.000000038 -0.000000609 11 1 -0.000034231 0.000000672 -0.000035717 12 1 -0.000034065 -0.000000926 -0.000035454 13 1 0.000005081 -0.000000044 -0.000003391 14 1 0.000006017 0.000000135 -0.000002636 15 1 -0.000004519 0.000000739 0.000032875 16 1 -0.000004349 -0.000000841 0.000033148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229506 RMS 0.000060069 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 = 0.0004169646 Magnitude of analytic gradient = 0.0004161732 Magnitude of difference = 0.0000051622 Angle between gradients (degrees)= 0.7016 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.868852519 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 11.49842 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001466 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49842 2 -0.04144 -11.23716 3 -0.04140 -10.97595 4 -0.04135 -10.71481 5 -0.04129 -10.45370 6 -0.04123 -10.19259 7 -0.04116 -9.93141 8 -0.04109 -9.67015 9 -0.04102 -9.40883 10 -0.04094 -9.14749 11 -0.04086 -8.88618 12 -0.04078 -8.62491 13 -0.04069 -8.36369 14 -0.04060 -8.10247 15 -0.04049 -7.84124 16 -0.04038 -7.57997 17 -0.04024 -7.31866 18 -0.04008 -7.05732 19 -0.03989 -6.79595 20 -0.03967 -6.53457 21 -0.03941 -6.27317 22 -0.03911 -6.01177 23 -0.03875 -5.75037 24 -0.03833 -5.48897 25 -0.03783 -5.22756 26 -0.03725 -4.96616 27 -0.03658 -4.70476 28 -0.03579 -4.44336 29 -0.03488 -4.18195 30 -0.03383 -3.92054 31 -0.03262 -3.65913 32 -0.03124 -3.39772 33 -0.02967 -3.13630 34 -0.02790 -2.87488 35 -0.02591 -2.61346 36 -0.02370 -2.35204 37 -0.02126 -2.09063 38 -0.01860 -1.82922 39 -0.01572 -1.56784 40 -0.01266 -1.30647 41 -0.00948 -1.04512 42 -0.00629 -0.78381 43 -0.00333 -0.52252 44 -0.00099 -0.26125 45 0.00000 0.00000 46 -0.00131 0.26139 47 -0.00556 0.52277 48 -0.01248 0.78415 49 -0.02125 1.04552 50 -0.03113 1.30689 51 -0.04158 1.56826 52 -0.05221 1.82964 53 -0.06274 2.09103 54 -0.07290 2.35242 55 -0.08244 2.61382 56 -0.09110 2.87521 57 -0.09859 3.13660 58 -0.10461 3.39793 59 -0.10887 3.65897 60 -0.11120 3.91697 61 -0.11226 4.16748 62 -0.11300 4.42822 63 -0.11358 4.68960 64 -0.11401 4.95102 65 -0.11432 5.21246 66 -0.11452 5.47390 67 -0.11462 5.73536 -------------------------------------------------------------------------- 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 0.847362 1.508533 0.628779 2 6 0 1.536387 0.740290 -0.218758 3 6 0 1.543020 -0.728030 -0.218381 4 6 0 0.859090 -1.502043 0.628032 5 6 0 -2.281433 -0.672619 -0.424122 6 6 0 -2.286587 0.654736 -0.423804 7 1 0 0.871002 2.588037 0.598767 8 1 0 2.163273 1.193649 -0.993003 9 1 0 2.175602 -1.176095 -0.991073 10 1 0 0.892491 -2.581304 0.598586 11 1 0 -3.086453 -1.274180 -0.025686 12 1 0 -3.096254 1.249837 -0.025083 13 1 0 0.217810 -1.117182 1.409186 14 1 0 0.211305 1.118305 1.411533 15 1 0 -1.466003 -1.262709 -0.823642 16 1 0 -1.475749 1.251330 -0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 1.468335 0.000000 4 C 3.010599 2.490751 1.335391 0.000000 5 C 3.956688 4.076056 3.830383 3.414360 0.000000 6 C 3.414459 3.829424 4.076779 3.956430 1.327365 7 H 1.080180 2.127264 3.480753 4.090202 4.649303 8 H 2.112096 1.094521 2.162777 3.405202 4.854069 9 H 3.405197 2.162776 1.094521 2.112095 4.521071 10 H 4.090197 3.480753 2.127262 1.080179 3.842238 11 H 4.862789 5.046386 4.665558 4.005818 1.081057 12 H 4.005816 4.664602 5.046997 4.862525 2.125795 13 H 2.810649 2.799829 2.134617 1.081462 3.131272 14 H 1.081458 2.134616 2.799828 2.810645 3.576420 15 H 3.891139 3.659540 3.115516 2.751489 1.082935 16 H 2.751491 3.114362 3.660111 3.890767 2.123633 6 7 8 9 10 6 C 0.000000 7 H 3.841050 0.000000 8 H 4.518369 2.479519 0.000000 9 H 4.856425 4.289320 2.369777 0.000000 10 H 4.650137 5.169385 4.289325 2.479516 0.000000 11 H 2.125794 5.564900 5.880944 5.350777 4.234417 12 H 1.081057 4.233094 5.348144 5.883090 5.565670 13 H 3.573731 3.848646 3.859439 3.098009 1.804417 14 H 3.134138 1.804411 3.098007 3.859437 3.848637 15 H 2.123635 4.723672 4.385660 3.646481 3.053508 16 H 1.082935 3.052129 3.643447 4.387825 4.724255 11 12 13 14 15 11 H 0.000000 12 H 2.524036 0.000000 13 H 3.605782 4.317745 0.000000 14 H 4.320277 3.608477 2.235497 0.000000 15 H 1.806301 3.099726 2.800344 3.671321 0.000000 16 H 3.099725 1.806303 3.668884 2.803043 2.514058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261702 1.9636777 1.4817022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58441 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 Alpha occ. eigenvalues -- -0.38750 -0.35092 Alpha virt. eigenvalues -- 0.01103 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21534 0.21585 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114539 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288569 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862931 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845146 0.000000 0.000000 0.000000 14 H 0.000000 0.845159 0.000000 0.000000 15 H 0.000000 0.000000 0.851810 0.000000 16 H 0.000000 0.000000 0.000000 0.851814 Mulliken charges: 1 1 C -0.324443 2 C -0.114547 3 C -0.114539 4 C -0.324463 5 C -0.288598 6 C -0.288569 7 H 0.147425 8 H 0.137069 9 H 0.137069 10 H 0.147427 11 H 0.140050 12 H 0.140048 13 H 0.154854 14 H 0.154841 15 H 0.148190 16 H 0.148186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022177 2 C 0.022522 3 C 0.022530 4 C -0.022182 5 C -0.000358 6 C -0.000335 APT charges: 1 1 C -0.324443 2 C -0.114547 3 C -0.114539 4 C -0.324463 5 C -0.288598 6 C -0.288569 7 H 0.147425 8 H 0.137069 9 H 0.137069 10 H 0.147427 11 H 0.140050 12 H 0.140048 13 H 0.154854 14 H 0.154841 15 H 0.148190 16 H 0.148186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022177 2 C 0.022522 3 C 0.022530 4 C -0.022182 5 C -0.000358 6 C -0.000335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0869 Y= 0.0004 Z= -0.0384 Tot= 0.0950 N-N= 1.329635207744D+02 E-N=-2.239751395466D+02 KE=-2.079561787367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.011 -0.117 52.733 -15.580 -0.055 24.003 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 28 minutes 56.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:07:06 2017.