Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13220. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(reverse,maxpoints=500,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=1,42=500,44=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=10,22=2,26=1,42=500,44=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=10,22=2,26=1,42=500,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 -1.06811 0. H -2.16521 -0.55092 -0.75907 C -0.69848 -0.36325 0.79481 H -0.38288 -0.73321 1.76535 H -0.58496 0.70718 0.68596 C 1.13774 -1.08239 0.03097 H 1.66518 -0.52611 0.7957 H 0.97393 -0.53025 -0.88659 C 1.13798 -2.46416 0.03112 H 1.66559 -3.02006 0.79601 H 0.97446 -3.01657 -0.88632 C -1.57876 -2.47922 -0.00003 H -2.16491 -2.99658 -0.75906 C -0.69803 -3.1838 0.79474 H -0.3826 -2.81386 1.76535 H -0.58419 -4.25419 0.68581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 -1.068111 0.000000 2 1 0 -2.165212 -0.550920 -0.759071 3 6 0 -0.698484 -0.363252 0.794805 4 1 0 -0.382883 -0.733214 1.765353 5 1 0 -0.584960 0.707177 0.685955 6 6 0 1.137740 -1.082391 0.030973 7 1 0 1.665181 -0.526107 0.795697 8 1 0 0.973931 -0.530253 -0.886587 9 6 0 1.137981 -2.464155 0.031124 10 1 0 1.665590 -3.020057 0.796013 11 1 0 0.974462 -3.016566 -0.886324 12 6 0 -1.578757 -2.479220 -0.000025 13 1 0 -2.164908 -2.996581 -0.759061 14 6 0 -0.698029 -3.183798 0.794741 15 1 0 -0.382600 -2.813856 1.765349 16 1 0 -0.584185 -4.254190 0.685813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379767 2.145004 0.000000 4 H 2.158517 3.095585 1.085559 0.000000 5 H 2.147136 2.483567 1.081922 1.811260 0.000000 6 C 2.716901 3.437459 2.114786 2.332872 2.568901 7 H 3.383972 4.133985 2.369269 2.275454 2.568300 8 H 2.755452 3.141800 2.377381 2.985787 2.536585 9 C 3.054768 3.898200 2.893027 2.883875 3.668062 10 H 3.869205 4.815596 3.556327 3.219552 4.355383 11 H 3.331958 3.994140 3.558794 3.753328 4.332450 12 C 1.411109 2.153699 2.425687 2.755941 3.407540 13 H 2.153722 2.445661 3.391065 3.830288 4.278099 14 C 2.425647 3.391018 2.820546 2.654575 3.894137 15 H 2.755962 3.830311 2.654656 2.080642 3.688321 16 H 3.407490 4.278030 3.894142 3.688252 4.961367 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083331 1.818770 0.000000 9 C 1.381764 2.149079 2.146877 0.000000 10 H 2.149061 2.493950 3.083611 1.082799 0.000000 11 H 2.146888 3.083614 2.486313 1.083332 1.818771 12 C 3.054742 3.869232 3.331768 2.716958 3.384076 13 H 3.898174 4.815610 3.993914 3.437578 4.134189 14 C 2.892974 3.556414 3.558597 2.114694 2.369284 15 H 2.884002 3.219849 3.753370 2.332808 2.275349 16 H 3.667990 4.355494 4.332190 2.568793 2.568407 11 12 13 14 15 11 H 0.000000 12 C 2.755575 0.000000 13 H 3.142012 1.089666 0.000000 14 C 2.377219 1.379770 2.145014 0.000000 15 H 2.985645 2.158545 3.095587 1.085556 0.000000 16 H 2.536278 2.147106 2.483531 1.081926 1.811242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991063 3.8661620 2.4556151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465541830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860181762 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268453 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280316 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856141 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268429 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268453 4 H 0.149207 5 H 0.134662 6 C -0.280316 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 APT charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268453 4 H 0.149207 5 H 0.134662 6 C -0.280316 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440465541830D+02 E-N=-2.461431523857D+02 KE=-2.102704359649D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.001 60.151 7.643 0.001 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003277 0.000002014 0.000000290 2 1 0.000000399 0.000002828 0.000000223 3 6 -0.000000113 -0.000008751 -0.000004216 4 1 0.000000619 0.000001526 -0.000001630 5 1 -0.000000620 -0.000001582 0.000000298 6 6 -0.000001481 -0.000007301 0.000000585 7 1 -0.000000604 -0.000002104 -0.000000098 8 1 -0.000000088 -0.000000164 0.000001090 9 6 -0.000001528 0.000008207 0.000000173 10 1 -0.000000089 0.000000803 -0.000000619 11 1 0.000001107 0.000001740 -0.000000649 12 6 0.000006709 0.000007491 0.000007617 13 1 0.000002346 -0.000001289 -0.000001819 14 6 -0.000004280 -0.000006907 -0.000000919 15 1 0.000000585 0.000003787 -0.000002466 16 1 0.000000316 -0.000000298 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008751 RMS 0.000003308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235373 0.699529 -0.283055 2 1 0 -1.825249 1.225214 -1.033193 3 6 0 -0.335996 1.405373 0.509471 4 1 0 -0.050996 1.044165 1.493539 5 1 0 -0.234558 2.477475 0.401698 6 6 0 1.466772 0.698392 -0.243341 7 1 0 2.020632 1.244706 0.510533 8 1 0 1.329166 1.240571 -1.171644 9 6 0 1.467013 -0.697976 -0.243190 10 1 0 2.021034 -1.243901 0.510850 11 1 0 1.329704 -1.240417 -1.171385 12 6 0 -1.235184 -0.699892 -0.283080 13 1 0 -1.824942 -1.225750 -1.033183 14 6 0 -0.335541 -1.405449 0.509408 15 1 0 -0.050718 -1.044275 1.493537 16 1 0 -0.233784 -2.477518 0.401556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089498 0.000000 3 C 1.391112 2.151777 0.000000 4 H 2.162824 3.092754 1.086318 0.000000 5 H 2.152118 2.481404 1.082269 1.811129 0.000000 6 C 2.702436 3.426194 2.077623 2.332365 2.544746 7 H 3.395375 4.144185 2.362099 2.301774 2.572440 8 H 2.767522 3.157489 2.371934 3.007760 2.539797 9 C 3.042613 3.893809 2.870786 2.890611 3.659878 10 H 3.874454 4.824365 3.546019 3.239481 4.352959 11 H 3.336486 4.006515 3.549653 3.771931 4.329460 12 C 1.399421 2.148693 2.422564 2.756884 3.400858 13 H 2.148716 2.450964 3.394046 3.831934 4.278093 14 C 2.422525 3.394000 2.810822 2.655200 3.885730 15 H 2.756907 3.831959 2.655286 2.088439 3.691697 16 H 3.400808 4.278024 3.885735 3.691624 4.954993 6 7 8 9 10 6 C 0.000000 7 H 1.083303 0.000000 8 H 1.083808 1.818753 0.000000 9 C 1.396368 2.156062 2.153832 0.000000 10 H 2.156042 2.488607 3.079297 1.083306 0.000000 11 H 2.153842 3.079296 2.480988 1.083809 1.818753 12 C 3.042588 3.874483 3.336291 2.702491 3.395471 13 H 3.893784 4.824381 4.006284 3.426310 4.144382 14 C 2.870733 3.546107 3.549452 2.077528 2.362106 15 H 2.890745 3.239787 3.771974 2.332306 2.301670 16 H 3.659807 4.353070 4.329198 2.544637 2.572540 11 12 13 14 15 11 H 0.000000 12 C 2.767653 0.000000 13 H 3.157706 1.089493 0.000000 14 C 2.371780 1.391116 2.151789 0.000000 15 H 3.007631 2.162851 3.092752 1.086315 0.000000 16 H 2.539499 2.152088 2.481367 1.082275 1.811111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149081 3.9046203 2.4736322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1640090846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.652604 3.351400 -0.530546 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551030221 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 -0.002138879 -0.005694317 -0.002610550 2 1 -0.000441572 0.000184040 0.000568457 3 6 0.015814960 -0.003675753 -0.003220609 4 1 -0.001148670 0.000425002 0.000476450 5 1 0.000256240 -0.000205872 -0.000173135 6 6 -0.014002967 0.008149828 0.005660236 7 1 0.000798182 -0.000325781 -0.000483034 8 1 0.000857612 -0.000320799 -0.000221826 9 6 -0.014002305 -0.008153206 0.005659501 10 1 0.000798165 0.000324476 -0.000483430 11 1 0.000859275 0.000322904 -0.000223762 12 6 -0.002130038 0.005702899 -0.002602809 13 1 -0.000439475 -0.000182689 0.000566484 14 6 0.015811303 0.003665521 -0.003216275 15 1 -0.001148972 -0.000420348 0.000475606 16 1 0.000257142 0.000204093 -0.000171304 ------------------------------------------------------------------- Cartesian Forces: Max 0.015814960 RMS 0.005068473 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 = 0.000020009 at pt 45 Maximum DWI gradient std dev = 0.028076039 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237655 0.693362 -0.285857 2 1 0 -1.831638 1.228018 -1.025848 3 6 0 -0.318709 1.401353 0.505670 4 1 0 -0.065760 1.049232 1.502122 5 1 0 -0.231663 2.475221 0.399541 6 6 0 1.451342 0.707055 -0.237071 7 1 0 2.032511 1.241364 0.505137 8 1 0 1.340570 1.237262 -1.176089 9 6 0 1.451584 -0.706642 -0.236923 10 1 0 2.032907 -1.240569 0.505445 11 1 0 1.341124 -1.237085 -1.175847 12 6 0 -1.237458 -0.693719 -0.285877 13 1 0 -1.831305 -1.228540 -1.025854 14 6 0 -0.318258 -1.401435 0.505613 15 1 0 -0.065485 -1.049312 1.502110 16 1 0 -0.230885 -2.475275 0.399423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089155 0.000000 3 C 1.404361 2.159756 0.000000 4 H 2.167222 3.088838 1.086687 0.000000 5 H 2.157965 2.479348 1.082605 1.810152 0.000000 6 C 2.689474 3.416361 2.041273 2.333125 2.522735 7 H 3.408807 4.156409 2.356657 2.331015 2.580705 8 H 2.781292 3.175777 2.368216 3.030830 2.546973 9 C 3.032229 3.891639 2.851145 2.899949 3.655498 10 H 3.881086 4.834613 3.536927 3.262048 4.352768 11 H 3.341977 4.020653 3.541737 3.791845 4.328594 12 C 1.387081 2.143287 2.420739 2.758205 3.394644 13 H 2.143297 2.456558 3.398507 3.833543 4.278838 14 C 2.420721 3.398487 2.802788 2.657547 3.879074 15 H 2.758210 3.833549 2.657589 2.098545 3.696703 16 H 3.394621 4.278806 3.879078 3.696669 4.950496 6 7 8 9 10 6 C 0.000000 7 H 1.083567 0.000000 8 H 1.084041 1.818053 0.000000 9 C 1.413696 2.163991 2.161739 0.000000 10 H 2.163975 2.481933 3.073521 1.083571 0.000000 11 H 2.161742 3.073506 2.474347 1.084043 1.818054 12 C 3.032193 3.881102 3.341766 2.689519 3.408889 13 H 3.891590 4.834608 4.020391 3.416453 4.156580 14 C 2.851103 3.537019 3.541546 2.041186 2.356662 15 H 2.900058 3.262322 3.791855 2.333058 2.330916 16 H 3.655439 4.352878 4.328352 2.522638 2.580794 11 12 13 14 15 11 H 0.000000 12 C 2.781435 0.000000 13 H 3.175984 1.089152 0.000000 14 C 2.368093 1.404367 2.159767 0.000000 15 H 3.030720 2.167226 3.088826 1.086689 0.000000 16 H 2.546724 2.157954 2.479335 1.082609 1.810151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259189 3.9383747 2.4886783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404476060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000205 0.000001 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107294832464 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 -0.004036785 -0.010448710 -0.005167468 2 1 -0.001042873 0.000453202 0.001254362 3 6 0.032909407 -0.007855649 -0.007430054 4 1 -0.002352102 0.000869828 0.001118034 5 1 0.000491081 -0.000407231 -0.000360221 6 6 -0.029491754 0.016258296 0.012085130 7 1 0.001760153 -0.000646382 -0.000959810 8 1 0.001760145 -0.000636356 -0.000541423 9 6 -0.029488472 -0.016266678 0.012080762 10 1 0.001759003 0.000645931 -0.000960174 11 1 0.001761380 0.000638283 -0.000542397 12 6 -0.004032449 0.010451041 -0.005165161 13 1 -0.001041258 -0.000453034 0.001253452 14 6 0.032906016 0.007860163 -0.007424120 15 1 -0.002352357 -0.000869552 0.001117905 16 1 0.000490866 0.000406849 -0.000358816 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909407 RMS 0.010510514 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 = 0.000013473 at pt 17 Maximum DWI gradient std dev = 0.010497000 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239757 0.688006 -0.288584 2 1 0 -1.838577 1.231084 -1.017819 3 6 0 -0.301332 1.397259 0.501640 4 1 0 -0.080254 1.054547 1.509651 5 1 0 -0.228629 2.472877 0.397308 6 6 0 1.435739 0.715573 -0.230639 7 1 0 2.043910 1.237485 0.499485 8 1 0 1.351443 1.233415 -1.179891 9 6 0 1.435984 -0.715165 -0.230493 10 1 0 2.044299 -1.236691 0.499791 11 1 0 1.352004 -1.233229 -1.179655 12 6 0 -1.239559 -0.688363 -0.288604 13 1 0 -1.838236 -1.231606 -1.017829 14 6 0 -0.300882 -1.397337 0.501585 15 1 0 -0.079980 -1.054627 1.509639 16 1 0 -0.227853 -2.472931 0.397196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088716 0.000000 3 C 1.417087 2.167832 0.000000 4 H 2.170818 3.083986 1.087389 0.000000 5 H 2.163005 2.477209 1.083109 1.808586 0.000000 6 C 2.676266 3.406839 2.004580 2.332755 2.500511 7 H 3.421323 4.168448 2.350679 2.359232 2.588642 8 H 2.793961 3.194136 2.363483 3.052112 2.553517 9 C 3.021896 3.889796 2.831363 2.908429 3.650846 10 H 3.887290 4.844562 3.526993 3.283795 4.351736 11 H 3.346995 4.034704 3.532667 3.810203 4.326712 12 C 1.376369 2.138891 2.419623 2.759609 3.389084 13 H 2.138898 2.462690 3.403203 3.834729 4.279794 14 C 2.419610 3.403189 2.794596 2.660190 3.872293 15 H 2.759613 3.834734 2.660227 2.109174 3.701711 16 H 3.389066 4.279770 3.872296 3.701681 4.945808 6 7 8 9 10 6 C 0.000000 7 H 1.084133 0.000000 8 H 1.084595 1.816543 0.000000 9 C 1.430738 2.171471 2.169209 0.000000 10 H 2.171454 2.474177 3.066400 1.084137 0.000000 11 H 2.169211 3.066378 2.466645 1.084598 1.816543 12 C 3.021856 3.887306 3.346777 2.676308 3.421397 13 H 3.889741 4.844555 4.034433 3.406923 4.168606 14 C 2.831324 3.527087 3.532478 2.004495 2.350678 15 H 2.908536 3.284068 3.810208 2.332690 2.359132 16 H 3.650792 4.351846 4.326475 2.500418 2.588724 11 12 13 14 15 11 H 0.000000 12 C 2.794109 0.000000 13 H 3.194341 1.088713 0.000000 14 C 2.363373 1.417095 2.167843 0.000000 15 H 3.052013 2.170817 3.083971 1.087391 0.000000 16 H 2.553286 2.162996 2.477200 1.083112 1.808585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371672 3.9732221 2.5035729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268853850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100374155771 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 -0.004978665 -0.012408564 -0.006883452 2 1 -0.001587025 0.000714988 0.001897686 3 6 0.046275118 -0.011419489 -0.011352316 4 1 -0.003171167 0.001233933 0.001419297 5 1 0.000732869 -0.000572683 -0.000532529 6 6 -0.041960749 0.021935727 0.017452463 7 1 0.002371367 -0.000978134 -0.001337368 8 1 0.002316107 -0.000963561 -0.000664942 9 6 -0.041956139 -0.021947539 0.017446935 10 1 0.002369689 0.000977739 -0.001337529 11 1 0.002317447 0.000965641 -0.000666058 12 6 -0.004975359 0.012409330 -0.006881882 13 1 -0.001585449 -0.000715218 0.001897055 14 6 0.046271022 0.011429925 -0.011345265 15 1 -0.003171454 -0.001234621 0.001419209 16 1 0.000732389 0.000572525 -0.000531304 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275118 RMS 0.014733117 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006501813 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241503 0.683658 -0.291110 2 1 0 -1.845967 1.234481 -1.009036 3 6 0 -0.283860 1.392888 0.497158 4 1 0 -0.094010 1.059964 1.515918 5 1 0 -0.225108 2.470313 0.394803 6 6 0 1.419784 0.723641 -0.223957 7 1 0 2.054352 1.233070 0.493756 8 1 0 1.361361 1.229045 -1.182838 9 6 0 1.420030 -0.723237 -0.223813 10 1 0 2.054734 -1.232277 0.494063 11 1 0 1.361927 -1.228850 -1.182607 12 6 0 -1.241303 -0.684015 -0.291129 13 1 0 -1.845619 -1.235005 -1.009048 14 6 0 -0.283412 -1.392962 0.497106 15 1 0 -0.093737 -1.060049 1.515905 16 1 0 -0.224335 -2.470368 0.394697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088209 0.000000 3 C 1.428794 2.175750 0.000000 4 H 2.173407 3.078181 1.088464 0.000000 5 H 2.166950 2.474920 1.083869 1.806424 0.000000 6 C 2.662434 3.397416 1.967308 2.330632 2.477780 7 H 3.432278 4.179818 2.343671 2.385422 2.595477 8 H 2.804911 3.212038 2.357113 3.070826 2.558629 9 C 3.011252 3.887926 2.810876 2.915268 3.645261 10 H 3.892619 4.853830 3.515754 3.303885 4.349334 11 H 3.351164 4.048297 3.521893 3.826285 4.323275 12 C 1.367673 2.135799 2.419012 2.761007 3.384219 13 H 2.135804 2.469486 3.407868 3.835423 4.280915 14 C 2.419003 3.407858 2.785850 2.662837 3.865069 15 H 2.761011 3.835427 2.662873 2.120012 3.706424 16 H 3.384205 4.280895 3.865073 3.706395 4.940681 6 7 8 9 10 6 C 0.000000 7 H 1.085038 0.000000 8 H 1.085495 1.814173 0.000000 9 C 1.446878 2.178166 2.175908 0.000000 10 H 2.178149 2.465347 3.057919 1.085043 0.000000 11 H 2.175909 3.057891 2.457894 1.085498 1.814171 12 C 3.011211 3.892635 3.350941 2.662474 3.432343 13 H 3.887868 4.853823 4.048020 3.397494 4.179965 14 C 2.810839 3.515850 3.521705 1.967224 2.343663 15 H 2.915375 3.304160 3.826287 2.330570 2.385320 16 H 3.645209 4.349446 4.323043 2.477692 2.595553 11 12 13 14 15 11 H 0.000000 12 C 2.805064 0.000000 13 H 3.212244 1.088207 0.000000 14 C 2.357013 1.428802 2.175762 0.000000 15 H 3.070736 2.173403 3.078163 1.088467 0.000000 16 H 2.558414 2.166942 2.474911 1.083873 1.806423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498394 4.0104917 2.5189320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345484243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915995173810E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004804307 -0.011843434 -0.007528193 2 1 -0.001977204 0.000927016 0.002428232 3 6 0.054812289 -0.014237334 -0.014770391 4 1 -0.003502858 0.001456367 0.001368271 5 1 0.001004166 -0.000720900 -0.000701526 6 6 -0.050513119 0.024464275 0.021339780 7 1 0.002529019 -0.001270917 -0.001560302 8 1 0.002450281 -0.001251770 -0.000576754 9 6 -0.050507619 -0.024478267 0.021333055 10 1 0.002527018 0.001270426 -0.001560333 11 1 0.002451597 0.001253996 -0.000577881 12 6 -0.004801026 0.011843546 -0.007526973 13 1 -0.001975661 -0.000927535 0.002427730 14 6 0.054806983 0.014251094 -0.014762504 15 1 -0.003503075 -0.001457433 0.001368205 16 1 0.001003517 0.000720871 -0.000700416 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812289 RMS 0.017437650 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530096 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242861 0.680238 -0.293413 2 1 0 -1.853676 1.238177 -0.999507 3 6 0 -0.266348 1.388233 0.492201 4 1 0 -0.106723 1.065369 1.520803 5 1 0 -0.220954 2.467510 0.391962 6 6 0 1.403495 0.731182 -0.217027 7 1 0 2.063523 1.228169 0.488101 8 1 0 1.370046 1.224198 -1.184835 9 6 0 1.403744 -0.730782 -0.216886 10 1 0 2.063896 -1.227379 0.488407 11 1 0 1.370617 -1.223994 -1.184609 12 6 0 -1.242661 -0.680595 -0.293431 13 1 0 -1.853323 -1.238703 -0.999521 14 6 0 -0.265901 -1.388303 0.492152 15 1 0 -0.106451 -1.065457 1.520791 16 1 0 -0.220183 -2.467565 0.391859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.439453 2.183420 0.000000 4 H 2.174975 3.071429 1.089836 0.000000 5 H 2.169878 2.472494 1.084872 1.803699 0.000000 6 C 2.647949 3.387992 1.929533 2.326477 2.454493 7 H 3.441390 4.190170 2.335366 2.408930 2.600777 8 H 2.813860 3.229076 2.348860 3.086511 2.561912 9 C 3.000225 3.885883 2.789666 2.920142 3.638600 10 H 3.896780 4.862122 3.503067 3.321765 4.345347 11 H 3.354191 4.061111 3.509284 3.839657 4.318087 12 C 1.360833 2.133910 2.418771 2.762280 3.379972 13 H 2.133914 2.476881 3.412407 3.835544 4.282157 14 C 2.418765 3.412400 2.776535 2.665326 3.857375 15 H 2.762285 3.835548 2.665363 2.130826 3.710690 16 H 3.379960 4.282140 3.857379 3.710661 4.935074 6 7 8 9 10 6 C 0.000000 7 H 1.086203 0.000000 8 H 1.086663 1.810977 0.000000 9 C 1.461964 2.183989 2.181744 0.000000 10 H 2.183971 2.455549 3.048179 1.086208 0.000000 11 H 2.181745 3.048144 2.448192 1.086666 1.810975 12 C 3.000182 3.896797 3.353964 2.647987 3.441448 13 H 3.885822 4.862115 4.060829 3.388065 4.190306 14 C 2.789630 3.503164 3.509098 1.929451 2.335352 15 H 2.920250 3.322041 3.839658 2.326417 2.408826 16 H 3.638551 4.345460 4.317858 2.454408 2.600846 11 12 13 14 15 11 H 0.000000 12 C 2.814018 0.000000 13 H 3.229282 1.087638 0.000000 14 C 2.348769 1.439462 2.183432 0.000000 15 H 3.086430 2.174970 3.071408 1.089840 0.000000 16 H 2.561710 2.169872 2.472486 1.084876 1.803698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643002 4.0504932 2.5349135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671672632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817219770296E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003917857 -0.010027321 -0.007432380 2 1 -0.002221267 0.001084821 0.002845161 3 6 0.059523966 -0.016329822 -0.017612550 4 1 -0.003463836 0.001555357 0.001104561 5 1 0.001284569 -0.000845187 -0.000863680 6 6 -0.055841877 0.024713130 0.023962873 7 1 0.002358552 -0.001498684 -0.001639392 8 1 0.002276427 -0.001476871 -0.000365143 9 6 -0.055835746 -0.024728224 0.023954984 10 1 0.002356407 0.001498030 -0.001639359 11 1 0.002277608 0.001479134 -0.000366251 12 6 -0.003914211 0.010027200 -0.007431427 13 1 -0.002219747 -0.001085539 0.002844738 14 6 0.059517167 0.016345239 -0.017603984 15 1 -0.003463947 -0.001556528 0.001104497 16 1 0.001283792 0.000845266 -0.000862649 ------------------------------------------------------------------- Cartesian Forces: Max 0.059523966 RMS 0.018978976 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303862 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243829 0.677609 -0.295493 2 1 0 -1.861599 1.242131 -0.989236 3 6 0 -0.248847 1.383321 0.486780 4 1 0 -0.118178 1.070671 1.524284 5 1 0 -0.216084 2.464474 0.388736 6 6 0 1.386924 0.738165 -0.209865 7 1 0 2.071224 1.222857 0.482663 8 1 0 1.377313 1.218939 -1.185867 9 6 0 1.387174 -0.737770 -0.209727 10 1 0 2.071590 -1.222069 0.482970 11 1 0 1.377888 -1.218728 -1.185645 12 6 0 -1.243628 -0.677966 -0.295511 13 1 0 -1.861240 -1.242660 -0.989252 14 6 0 -0.248403 -1.383386 0.486733 15 1 0 -0.117906 -1.070764 1.524272 16 1 0 -0.215316 -2.464529 0.388636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087016 0.000000 3 C 1.449127 2.190782 0.000000 4 H 2.175587 3.063772 1.091439 0.000000 5 H 2.171938 2.469949 1.086084 1.800484 0.000000 6 C 2.632842 3.378505 1.891371 2.320165 2.430658 7 H 3.448536 4.199280 2.325617 2.429324 2.604268 8 H 2.820672 3.244958 2.338625 3.098935 2.563132 9 C 2.988784 3.883576 2.767799 2.922899 3.630834 10 H 3.899588 4.869255 3.488911 3.337076 4.339692 11 H 3.355870 4.072920 3.494843 3.850101 4.311078 12 C 1.355575 2.133053 2.418775 2.763336 3.376236 13 H 2.133056 2.484791 3.416761 3.835053 4.283483 14 C 2.418771 3.416757 2.766707 2.667559 3.849244 15 H 2.763341 3.835058 2.667596 2.141436 3.714430 16 H 3.376226 4.283469 3.849247 3.714401 4.929003 6 7 8 9 10 6 C 0.000000 7 H 1.087561 0.000000 8 H 1.088033 1.807076 0.000000 9 C 1.475934 2.188923 2.186699 0.000000 10 H 2.188905 2.444925 3.037360 1.087566 0.000000 11 H 2.186700 3.037318 2.437666 1.088036 1.807072 12 C 2.988739 3.899606 3.355639 2.632879 3.448587 13 H 3.883514 4.869249 4.072635 3.378574 4.199407 14 C 2.767765 3.489010 3.494658 1.891292 2.325598 15 H 2.923007 3.337355 3.850100 2.320108 2.429218 16 H 3.630788 4.339806 4.310854 2.430577 2.604332 11 12 13 14 15 11 H 0.000000 12 C 2.820834 0.000000 13 H 3.245164 1.087014 0.000000 14 C 2.338542 1.449136 2.190794 0.000000 15 H 3.098861 2.175580 3.063749 1.091443 0.000000 16 H 2.562943 2.171932 2.469941 1.086088 1.800482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807303 4.0933244 2.5515838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264697322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712776584388E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.002713689 -0.007926749 -0.006937058 2 1 -0.002349391 0.001192030 0.003165564 3 6 0.061477812 -0.017710600 -0.019825656 4 1 -0.003188611 0.001565676 0.000746942 5 1 0.001548393 -0.000937001 -0.001012636 6 6 -0.058691692 0.023605961 0.025575570 7 1 0.001996536 -0.001655905 -0.001605056 8 1 0.001919770 -0.001635542 -0.000107887 9 6 -0.058685015 -0.023621328 0.025566631 10 1 0.001994389 0.001655078 -0.001605010 11 1 0.001920753 0.001637754 -0.000108966 12 6 -0.002709653 0.007926605 -0.006936330 13 1 -0.002347897 -0.001192878 0.003165190 14 6 0.061469388 0.017726526 -0.019816519 15 1 -0.003188613 -0.001566794 0.000746886 16 1 0.001547521 0.000937166 -0.001011666 ------------------------------------------------------------------- Cartesian Forces: Max 0.061477812 RMS 0.019695652 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475712 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244421 0.675614 -0.297364 2 1 0 -1.869660 1.246302 -0.978210 3 6 0 -0.231407 1.378199 0.480918 4 1 0 -0.128257 1.075821 1.526415 5 1 0 -0.210470 2.461237 0.385093 6 6 0 1.370126 0.744591 -0.202495 7 1 0 2.077375 1.217209 0.477569 8 1 0 1.383075 1.213330 -1.185984 9 6 0 1.370378 -0.744200 -0.202359 10 1 0 2.077734 -1.216424 0.477875 11 1 0 1.383653 -1.213112 -1.185766 12 6 0 -1.244218 -0.675971 -0.297381 13 1 0 -1.869296 -1.246834 -0.978226 14 6 0 -0.230965 -1.378260 0.480874 15 1 0 -0.127986 -1.075917 1.526403 16 1 0 -0.209704 -2.461291 0.384997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086352 0.000000 3 C 1.457925 2.197800 0.000000 4 H 2.175352 3.055273 1.093223 0.000000 5 H 2.173304 2.467301 1.087471 1.796874 0.000000 6 C 2.617176 3.368925 1.852949 2.311709 2.406328 7 H 3.453718 4.207044 2.314390 2.446402 2.605837 8 H 2.825336 3.259531 2.326435 3.108078 2.562214 9 C 2.976923 3.880965 2.745389 2.923533 3.622017 10 H 3.900963 4.875153 3.473356 3.349659 4.332398 11 H 3.356086 4.083606 3.478670 3.857592 4.302286 12 C 1.351585 2.133036 2.418916 2.764123 3.372904 13 H 2.133038 2.493137 3.420904 3.833950 4.284873 14 C 2.418914 3.420902 2.756459 2.669498 3.840746 15 H 2.764130 3.833956 2.669535 2.151738 3.717641 16 H 3.372896 4.284861 3.840749 3.717611 4.922528 6 7 8 9 10 6 C 0.000000 7 H 1.089061 0.000000 8 H 1.089557 1.802630 0.000000 9 C 1.488792 2.193005 2.190800 0.000000 10 H 2.192987 2.433632 3.025670 1.089066 0.000000 11 H 2.190800 3.025622 2.426442 1.089561 1.802626 12 C 2.976877 3.900981 3.355852 2.617212 3.453762 13 H 3.880901 4.875147 4.083319 3.368991 4.207161 14 C 2.745357 3.473457 3.478489 1.852873 2.314366 15 H 2.923641 3.349939 3.857590 2.311655 2.446293 16 H 3.621974 4.332512 4.302066 2.406252 2.605896 11 12 13 14 15 11 H 0.000000 12 C 2.825500 0.000000 13 H 3.259737 1.086350 0.000000 14 C 2.326361 1.457934 2.197812 0.000000 15 H 3.108011 2.175343 3.055248 1.093227 0.000000 16 H 2.562037 2.173298 2.467292 1.087475 1.796871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991671 4.1389414 2.5689425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126271280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606461720566E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001437508 -0.006012707 -0.006255153 2 1 -0.002388854 0.001253921 0.003404404 3 6 0.061364967 -0.018396292 -0.021377340 4 1 -0.002780186 0.001518337 0.000371953 5 1 0.001774653 -0.000991187 -0.001143834 6 6 -0.059553846 0.021736375 0.026343144 7 1 0.001544361 -0.001745893 -0.001487458 8 1 0.001476018 -0.001732925 0.000144372 9 6 -0.059546609 -0.021751348 0.026333315 10 1 0.001542322 0.001744914 -0.001487433 11 1 0.001476777 0.001735026 0.000143319 12 6 -0.001433207 0.006012641 -0.006254619 13 1 -0.002387403 -0.001254848 0.003404053 14 6 0.061354899 0.018411882 -0.021367730 15 1 -0.002780096 -0.001519319 0.000371916 16 1 0.001773711 0.000991423 -0.001142909 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364967 RMS 0.019788387 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= -0.0038881473 Current lowest Hessian eigenvalue = 0.0003116860 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967147 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82887 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244657 0.674107 -0.299043 2 1 0 -1.877820 1.250661 -0.966388 3 6 0 -0.214068 1.372924 0.474651 4 1 0 -0.136930 1.080806 1.527299 5 1 0 -0.204115 2.457845 0.381001 6 6 0 1.353160 0.750481 -0.194940 7 1 0 2.081979 1.211292 0.472913 8 1 0 1.387332 1.207417 -1.185274 9 6 0 1.353414 -0.750094 -0.194807 10 1 0 2.082331 -1.210510 0.473219 11 1 0 1.387912 -1.207192 -1.185059 12 6 0 -1.244453 -0.674464 -0.299061 13 1 0 -1.877452 -1.251196 -0.966405 14 6 0 -0.213630 -1.372980 0.474609 15 1 0 -0.136658 -1.080906 1.527286 16 1 0 -0.203353 -2.457898 0.380908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085660 0.000000 3 C 1.465968 2.204453 0.000000 4 H 2.174395 3.045985 1.095149 0.000000 5 H 2.174145 2.464556 1.089001 1.792972 0.000000 6 C 2.601024 3.359247 1.814384 2.301215 2.381576 7 H 3.457021 4.213448 2.301730 2.460145 2.605488 8 H 2.827931 3.272766 2.312406 3.114074 2.559197 9 C 2.964657 3.878045 2.722568 2.922151 3.612246 10 H 3.900900 4.879818 3.456527 3.359514 4.323559 11 H 3.354807 4.093148 3.460921 3.862248 4.291804 12 C 1.348571 2.133679 2.419115 2.764629 3.369888 13 H 2.133680 2.501857 3.424834 3.832260 4.286320 14 C 2.419116 3.424835 2.745904 2.671162 3.831980 15 H 2.764636 3.832266 2.671201 2.161712 3.720387 16 H 3.369881 4.286310 3.831983 3.720357 4.915742 6 7 8 9 10 6 C 0.000000 7 H 1.090665 0.000000 8 H 1.091201 1.797813 0.000000 9 C 1.500575 2.196290 2.194089 0.000000 10 H 2.196272 2.421802 3.013303 1.090670 0.000000 11 H 2.194089 3.013248 2.414609 1.091205 1.797808 12 C 2.964608 3.900919 3.354570 2.601058 3.457059 13 H 3.877979 4.879813 4.092859 3.359310 4.213556 14 C 2.722538 3.456629 3.460743 1.814313 2.301702 15 H 2.922259 3.359795 3.862246 2.301164 2.460034 16 H 3.612205 4.323674 4.291589 2.381505 2.605542 11 12 13 14 15 11 H 0.000000 12 C 2.828098 0.000000 13 H 3.272972 1.085659 0.000000 14 C 2.312340 1.465977 2.204463 0.000000 15 H 3.114013 2.174385 3.045958 1.095153 0.000000 16 H 2.559031 2.174140 2.464546 1.089005 1.792969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195479 4.1872222 2.5869441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1248204799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501226089571E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224211 -0.004441348 -0.005499070 2 1 -0.002360208 0.001275486 0.003570412 3 6 0.059558895 -0.018398944 -0.022241100 4 1 -0.002310987 0.001437561 0.000025287 5 1 0.001947817 -0.001004622 -0.001254280 6 6 -0.058695440 0.019427265 0.026349549 7 1 0.001071320 -0.001774881 -0.001312089 8 1 0.001012916 -0.001776485 0.000361631 9 6 -0.058687620 -0.019441297 0.026339040 10 1 0.001069466 0.001773796 -0.001312116 11 1 0.001013452 0.001778439 0.000360601 12 6 -0.000219846 0.004441390 -0.005498706 13 1 -0.002358816 -0.001276447 0.003570068 14 6 0.059547264 0.018413550 -0.022231122 15 1 -0.002310833 -0.001438366 0.000025288 16 1 0.001946830 0.001004903 -0.001253392 ------------------------------------------------------------------- Cartesian Forces: Max 0.059558895 RMS 0.019354459 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660548 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244560 0.672964 -0.300554 2 1 0 -1.886081 1.255191 -0.953685 3 6 0 -0.196867 1.367556 0.468007 4 1 0 -0.144228 1.085661 1.527056 5 1 0 -0.197033 2.454352 0.376412 6 6 0 1.336076 0.755855 -0.187219 7 1 0 2.085098 1.205149 0.468767 8 1 0 1.390141 1.201215 -1.183839 9 6 0 1.336332 -0.755472 -0.187089 10 1 0 2.085444 -1.204371 0.469073 11 1 0 1.390722 -1.200984 -1.183628 12 6 0 -1.244355 -0.673321 -0.300572 13 1 0 -1.885708 -1.255730 -0.953703 14 6 0 -0.196433 -1.367609 0.467968 15 1 0 -0.143955 -1.085763 1.527044 16 1 0 -0.196275 -2.454404 0.376322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084950 0.000000 3 C 1.473365 2.210718 0.000000 4 H 2.172835 3.035930 1.097188 0.000000 5 H 2.174612 2.461711 1.090648 1.788878 0.000000 6 C 2.584453 3.349492 1.775785 2.288844 2.356479 7 H 3.458569 4.218547 2.287738 2.470657 2.603298 8 H 2.828584 3.284739 2.296706 3.117145 2.554184 9 C 2.952001 3.874840 2.699463 2.918925 3.601626 10 H 3.899441 4.883308 3.438570 3.366751 4.313298 11 H 3.352046 4.101598 3.441763 3.864275 4.279739 12 C 1.346284 2.134837 2.419323 2.764873 3.367124 13 H 2.134838 2.510921 3.428567 3.830017 4.287835 14 C 2.419325 3.428570 2.735165 2.672626 3.823057 15 H 2.764881 3.830024 2.672665 2.171424 3.722792 16 H 3.367119 4.287827 3.823060 3.722762 4.908755 6 7 8 9 10 6 C 0.000000 7 H 1.092345 0.000000 8 H 1.092942 1.792788 0.000000 9 C 1.511327 2.198825 2.196596 0.000000 10 H 2.198809 2.409521 3.000402 1.092350 0.000000 11 H 2.196596 3.000341 2.402199 1.092945 1.792783 12 C 2.951951 3.899460 3.351807 2.584487 3.458602 13 H 3.874772 4.883303 4.101307 3.349552 4.218647 14 C 2.699435 3.438672 3.441590 1.775719 2.287708 15 H 2.919031 3.367033 3.864273 2.288797 2.470545 16 H 3.601588 4.313414 4.279529 2.356413 2.603349 11 12 13 14 15 11 H 0.000000 12 C 2.828753 0.000000 13 H 3.284943 1.084949 0.000000 14 C 2.296648 1.473374 2.210728 0.000000 15 H 3.117090 2.172824 3.035901 1.097193 0.000000 16 H 2.554029 2.174606 2.461700 1.090652 1.788875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417550 4.2380194 2.6055169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617536280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399656797486E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 0.000851822 -0.003217817 -0.004722021 2 1 -0.002277907 0.001260097 0.003666342 3 6 0.056221881 -0.017715532 -0.022382794 4 1 -0.001831214 0.001341626 -0.000266489 5 1 0.002056309 -0.000975040 -0.001341880 6 6 -0.056221924 0.016833855 0.025619702 7 1 0.000623977 -0.001749135 -0.001099378 8 1 0.000577661 -0.001772901 0.000527043 9 6 -0.056213567 -0.016846477 0.025608774 10 1 0.000622361 0.001748000 -0.001099476 11 1 0.000577988 0.001774693 0.000526036 12 6 0.000856033 0.003217958 -0.004721803 13 1 -0.002276595 -0.001261055 0.003665995 14 6 0.056208898 0.017728626 -0.022372592 15 1 -0.001831024 -0.001342239 -0.000266434 16 1 0.002055302 0.000975343 -0.001341026 ------------------------------------------------------------------- Cartesian Forces: Max 0.056221924 RMS 0.018427028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244143 0.672088 -0.301915 2 1 0 -1.894490 1.259897 -0.939945 3 6 0 -0.179841 1.362166 0.461007 4 1 0 -0.150232 1.090468 1.525809 5 1 0 -0.189223 2.450822 0.371244 6 6 0 1.318920 0.760725 -0.179345 7 1 0 2.086825 1.198796 0.465187 8 1 0 1.391598 1.194703 -1.181787 9 6 0 1.319179 -0.760346 -0.179218 10 1 0 2.087165 -1.198022 0.465493 11 1 0 1.392180 -1.194465 -1.181579 12 6 0 -1.243936 -0.672444 -0.301933 13 1 0 -1.894113 -1.260439 -0.939965 14 6 0 -0.179410 -1.362215 0.460972 15 1 0 -0.149958 -1.090572 1.525796 16 1 0 -0.188469 -2.450873 0.371157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 C 1.480202 2.216563 0.000000 4 H 2.170774 3.025076 1.099317 0.000000 5 H 2.174832 2.458750 1.092390 1.784686 0.000000 6 C 2.567522 3.339714 1.737258 2.274793 2.331109 7 H 3.458499 4.222440 2.272549 2.478119 2.599383 8 H 2.827442 3.295620 2.279525 3.117559 2.547300 9 C 2.938969 3.871403 2.676192 2.914069 3.590248 10 H 3.896645 4.885714 3.419635 3.371558 4.301731 11 H 3.347839 4.109073 3.421360 3.863923 4.266171 12 C 1.344532 2.136405 2.419508 2.764903 3.364577 13 H 2.136405 2.520337 3.432129 3.827261 4.289449 14 C 2.419512 3.432134 2.724381 2.674020 3.814105 15 H 2.764912 3.827268 2.674059 2.181040 3.725051 16 H 3.364574 4.289442 3.814107 3.725021 4.901695 6 7 8 9 10 6 C 0.000000 7 H 1.094078 0.000000 8 H 1.094765 1.787703 0.000000 9 C 1.521070 2.200630 2.198318 0.000000 10 H 2.200615 2.396818 2.987051 1.094082 0.000000 11 H 2.198319 2.986983 2.389168 1.094768 1.787698 12 C 2.938917 3.896663 3.347599 2.567556 3.458528 13 H 3.871333 4.885709 4.108782 3.339771 4.222533 14 C 2.676167 3.419739 3.421191 1.737199 2.272519 15 H 2.914173 3.371839 3.863921 2.274750 2.478006 16 H 3.590213 4.301847 4.265966 2.331050 2.599432 11 12 13 14 15 11 H 0.000000 12 C 2.827613 0.000000 13 H 3.295823 1.084229 0.000000 14 C 2.279476 1.480211 2.216571 0.000000 15 H 3.117510 2.170763 3.025046 1.099321 0.000000 16 H 2.547155 2.174826 2.458738 1.092394 1.784683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656459 4.2911931 2.6245727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6219756476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304272756575E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001743560 -0.002289487 -0.003944108 2 1 -0.002151572 0.001208762 0.003689189 3 6 0.051380841 -0.016323035 -0.021754380 4 1 -0.001376028 0.001244283 -0.000488144 5 1 0.002090597 -0.000900220 -0.001404870 6 6 -0.052123860 0.014016078 0.024136620 7 1 0.000234164 -0.001673090 -0.000865114 8 1 0.000203388 -0.001726293 0.000631460 9 6 -0.052115153 -0.014026885 0.024125600 10 1 0.000232820 0.001671967 -0.000865297 11 1 0.000203528 0.001727921 0.000630481 12 6 0.001747416 0.002289694 -0.003944023 13 1 -0.002150366 -0.001209685 0.003688830 14 6 0.051366893 0.016334180 -0.021744162 15 1 -0.001375831 -0.001244713 -0.000488029 16 1 0.002089601 0.000900523 -0.001404053 ------------------------------------------------------------------- Cartesian Forces: Max 0.052123860 RMS 0.016999609 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431094 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243410 0.671405 -0.303143 2 1 0 -1.903166 1.264803 -0.924898 3 6 0 -0.163032 1.356839 0.453657 4 1 0 -0.155056 1.095380 1.523662 5 1 0 -0.180650 2.447335 0.365344 6 6 0 1.301736 0.765076 -0.171322 7 1 0 2.087262 1.192210 0.462228 8 1 0 1.391820 1.187808 -1.179216 9 6 0 1.301999 -0.764701 -0.171199 10 1 0 2.087597 -1.191440 0.462533 11 1 0 1.392403 -1.187564 -1.179012 12 6 0 -1.243202 -0.671762 -0.303160 13 1 0 -1.902784 -1.265349 -0.924919 14 6 0 -0.162606 -1.356884 0.453625 15 1 0 -0.154782 -1.095486 1.523650 16 1 0 -0.179900 -2.447385 0.365261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 C 1.486534 2.221925 0.000000 4 H 2.168290 3.013310 1.101515 0.000000 5 H 2.174916 2.455640 1.094207 1.780487 0.000000 6 C 2.550278 3.330016 1.698920 2.259273 2.305531 7 H 3.456935 4.225270 2.256324 2.482742 2.593868 8 H 2.824644 3.305683 2.261064 3.115592 2.538649 9 C 2.925562 3.867820 2.652865 2.907828 3.578170 10 H 3.892564 4.887156 3.399873 3.374172 4.288948 11 H 3.342218 4.115757 3.399848 3.861464 4.251120 12 C 1.343167 2.138316 2.419662 2.764802 3.362243 13 H 2.138316 2.530152 3.435561 3.824022 4.291217 14 C 2.419668 3.435567 2.713724 2.675563 3.805286 15 H 2.764811 3.824029 2.675603 2.190866 3.727455 16 H 3.362241 4.291212 3.805288 3.727424 4.894719 6 7 8 9 10 6 C 0.000000 7 H 1.095846 0.000000 8 H 1.096662 1.782694 0.000000 9 C 1.529777 2.201673 2.199194 0.000000 10 H 2.201660 2.383650 2.973258 1.095850 0.000000 11 H 2.199196 2.973183 2.375371 1.096664 1.782689 12 C 2.925508 3.892582 3.341977 2.550313 3.456960 13 H 3.867749 4.887150 4.115466 3.330071 4.225355 14 C 2.652843 3.399979 3.399686 1.698869 2.256295 15 H 2.907932 3.374452 3.861462 2.259235 2.482628 16 H 3.578138 4.289064 4.250921 2.305480 2.593916 11 12 13 14 15 11 H 0.000000 12 C 2.824815 0.000000 13 H 3.305884 1.083503 0.000000 14 C 2.261023 1.486541 2.221932 0.000000 15 H 3.115548 2.168279 3.013279 1.101519 0.000000 16 H 2.538516 2.174910 2.455627 1.094211 1.780485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910662 4.3466301 2.6440051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9040391853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217702788037E-01 A.U. after 11 cycles NFock= 10 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=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.002410002 -0.001589906 -0.003165756 2 1 -0.001986544 0.001119049 0.003629276 3 6 0.044978410 -0.014178737 -0.020293465 4 1 -0.000970716 0.001156144 -0.000630515 5 1 0.002041025 -0.000777614 -0.001441255 6 6 -0.046309701 0.010986390 0.021853679 7 1 -0.000075334 -0.001547984 -0.000621364 8 1 -0.000085595 -0.001636692 0.000670117 9 6 -0.046301058 -0.010995044 0.021843009 10 1 -0.000076392 0.001546940 -0.000621636 11 1 -0.000085622 0.001638157 0.000669177 12 6 0.002413318 0.001590124 -0.003165783 13 1 -0.001985476 -0.001119908 0.003628901 14 6 0.044964144 0.014187591 -0.020283561 15 1 -0.000970534 -0.001156410 -0.000630343 16 1 0.002040076 0.000777901 -0.001440481 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309701 RMS 0.015041214 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87400 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242346 0.670863 -0.304242 2 1 0 -1.912341 1.269959 -0.908065 3 6 0 -0.146509 1.351704 0.445929 4 1 0 -0.158849 1.100677 1.520693 5 1 0 -0.171211 2.444006 0.358424 6 6 0 1.284585 0.768850 -0.163140 7 1 0 2.086506 1.185323 0.459975 8 1 0 1.390937 1.180386 -1.176213 9 6 0 1.284851 -0.768477 -0.163021 10 1 0 2.086837 -1.184558 0.460278 11 1 0 1.391520 -1.180135 -1.176014 12 6 0 -1.242137 -0.671219 -0.304260 13 1 0 -1.911954 -1.270509 -0.908088 14 6 0 -0.146089 -1.351747 0.445901 15 1 0 -0.158574 -1.100783 1.520682 16 1 0 -0.170465 -2.444054 0.358344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.492368 2.226690 0.000000 4 H 2.165432 3.000376 1.103759 0.000000 5 H 2.174970 2.452328 1.096079 1.776388 0.000000 6 C 2.532764 3.320597 1.660938 2.242522 2.279807 7 H 3.453977 4.227230 2.239249 2.484735 2.586868 8 H 2.820307 3.315355 2.241526 3.111510 2.528272 9 C 2.911763 3.864240 2.629597 2.900500 3.565399 10 H 3.887227 4.887785 3.379448 3.374891 4.275001 11 H 3.335180 4.121924 3.377343 3.857198 4.234505 12 C 1.342082 2.140544 2.419795 2.764703 3.360158 13 H 2.140544 2.540468 3.438919 3.820324 4.293234 14 C 2.419802 3.438926 2.703451 2.677634 3.796844 15 H 2.764713 3.820331 2.677674 2.201461 3.730487 16 H 3.360158 4.293230 3.796845 3.730457 4.888061 6 7 8 9 10 6 C 0.000000 7 H 1.097634 0.000000 8 H 1.098631 1.777906 0.000000 9 C 1.537327 2.201842 2.199063 0.000000 10 H 2.201831 2.369881 2.958942 1.097637 0.000000 11 H 2.199066 2.958861 2.360521 1.098633 1.777902 12 C 2.911707 3.887244 3.334940 2.532800 3.453998 13 H 3.864168 4.887780 4.121634 3.320651 4.227309 14 C 2.629579 3.379556 3.377188 1.660897 2.239222 15 H 2.900602 3.375169 3.857196 2.242490 2.484622 16 H 3.565371 4.275117 4.234314 2.279764 2.586916 11 12 13 14 15 11 H 0.000000 12 C 2.820478 0.000000 13 H 3.315553 1.082779 0.000000 14 C 2.241495 1.492374 2.226694 0.000000 15 H 3.111472 2.165420 3.000345 1.103762 0.000000 16 H 2.528150 2.174964 2.452314 1.096083 1.776386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178367 4.4042481 2.6636638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2064163956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142784413434E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002798782 -0.001056217 -0.002372420 2 1 -0.001783469 0.000983310 0.003467126 3 6 0.036918901 -0.011227228 -0.017928572 4 1 -0.000634458 0.001085907 -0.000687658 5 1 0.001895079 -0.000604528 -0.001448039 6 6 -0.038636974 0.007750720 0.018706967 7 1 -0.000286649 -0.001370227 -0.000377702 8 1 -0.000269279 -0.001498052 0.000641018 9 6 -0.038629126 -0.007756989 0.018697232 10 1 -0.000287426 0.001369326 -0.000378056 11 1 -0.000269455 0.001499358 0.000640144 12 6 0.002801391 0.001056368 -0.002372543 13 1 -0.001782576 -0.000984078 0.003466738 14 6 0.036905335 0.011233585 -0.017919471 15 1 -0.000634302 -0.001086039 -0.000687443 16 1 0.001894226 0.000604787 -0.001447322 ------------------------------------------------------------------- Cartesian Forces: Max 0.038636974 RMS 0.012509976 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240911 0.670422 -0.305198 2 1 0 -1.922490 1.275440 -0.888545 3 6 0 -0.130408 1.347004 0.437735 4 1 0 -0.161812 1.106928 1.516927 5 1 0 -0.160680 2.441044 0.349873 6 6 0 1.267577 0.771893 -0.154762 7 1 0 2.084637 1.178004 0.458598 8 1 0 1.389113 1.172171 -1.172848 9 6 0 1.267846 -0.771523 -0.154648 10 1 0 2.084964 -1.177244 0.458898 11 1 0 1.389694 -1.171913 -1.172654 12 6 0 -1.240701 -0.670779 -0.305216 13 1 0 -1.922098 -1.275994 -0.888571 14 6 0 -0.129995 -1.347043 0.437712 15 1 0 -0.161536 -1.107035 1.516917 16 1 0 -0.159938 -2.441091 0.349797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.497642 2.230628 0.000000 4 H 2.162205 2.985746 1.106019 0.000000 5 H 2.175114 2.448731 1.097980 1.772536 0.000000 6 C 2.515043 3.311877 1.623628 2.224848 2.254028 7 H 3.449680 4.228635 2.221580 2.484279 2.578476 8 H 2.814533 3.325388 2.221146 3.105562 2.516064 9 C 2.897540 3.860947 2.606566 2.892518 3.551875 10 H 3.880613 4.887837 3.358593 3.374147 4.259907 11 H 3.326674 4.128053 3.353954 3.851510 4.216065 12 C 1.341201 2.143101 2.419954 2.764859 3.358427 13 H 2.143100 2.551435 3.442290 3.816195 4.295662 14 C 2.419963 3.442299 2.694047 2.680987 3.789230 15 H 2.764870 3.816202 2.681027 2.213962 3.735084 16 H 3.358428 4.295659 3.789231 3.735055 4.882135 6 7 8 9 10 6 C 0.000000 7 H 1.099419 0.000000 8 H 1.100678 1.773528 0.000000 9 C 1.543415 2.200880 2.197585 0.000000 10 H 2.200871 2.355248 2.943901 1.099423 0.000000 11 H 2.197589 2.943814 2.344084 1.100679 1.773525 12 C 2.897481 3.880629 3.326435 2.515081 3.449699 13 H 3.860873 4.887831 4.127765 3.311930 4.228708 14 C 2.606554 3.358704 3.353809 1.623599 2.221558 15 H 2.892619 3.374424 3.851510 2.224822 2.484169 16 H 3.551851 4.260024 4.215883 2.253995 2.578526 11 12 13 14 15 11 H 0.000000 12 C 2.814704 0.000000 13 H 3.325583 1.082077 0.000000 14 C 2.221126 1.497646 2.230630 0.000000 15 H 3.105530 2.162194 2.985716 1.106021 0.000000 16 H 2.515955 2.175108 2.448716 1.097983 1.772535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456664 4.4639557 2.6832598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5267494057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825588577729E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002822135 -0.000633601 -0.001531713 2 1 -0.001535097 0.000784709 0.003165620 3 6 0.027144676 -0.007424862 -0.014598647 4 1 -0.000382910 0.001041399 -0.000655980 5 1 0.001633171 -0.000379718 -0.001419669 6 6 -0.028968705 0.004370304 0.014638846 7 1 -0.000383937 -0.001128849 -0.000143183 8 1 -0.000327133 -0.001294527 0.000545397 9 6 -0.028962770 -0.004374111 0.014630823 10 1 -0.000384460 0.001128148 -0.000143601 11 1 -0.000327443 0.001295661 0.000544634 12 6 0.002823902 0.000633583 -0.001531915 13 1 -0.001534423 -0.000785361 0.003165232 14 6 0.027133294 0.007428714 -0.014591054 15 1 -0.000382779 -0.001041434 -0.000655755 16 1 0.001632478 0.000379945 -0.001419035 ------------------------------------------------------------------- Cartesian Forces: Max 0.028968705 RMS 0.009377985 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626304 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239031 0.670062 -0.305903 2 1 0 -1.934721 1.281295 -0.864434 3 6 0 -0.115086 1.343341 0.428822 4 1 0 -0.164300 1.115573 1.512274 5 1 0 -0.148595 2.438952 0.338154 6 6 0 1.251047 0.773841 -0.146101 7 1 0 2.081705 1.170042 0.458553 8 1 0 1.386686 1.162665 -1.169146 9 6 0 1.251320 -0.773473 -0.145992 10 1 0 2.082028 -1.169286 0.458850 11 1 0 1.387264 -1.162398 -1.168957 12 6 0 -1.238820 -0.670419 -0.305921 13 1 0 -1.934324 -1.281854 -0.864462 14 6 0 -0.114680 -1.343378 0.428803 15 1 0 -0.164023 -1.115680 1.512266 16 1 0 -0.147858 -2.438997 0.338083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.502123 2.233256 0.000000 4 H 2.158539 2.968265 1.108228 0.000000 5 H 2.175507 2.444715 1.099867 1.769219 0.000000 6 C 2.497358 3.304941 1.587824 2.206852 2.228474 7 H 3.444075 4.230171 2.203816 2.481498 2.568826 8 H 2.807532 3.337465 2.200333 3.098030 2.501590 9 C 2.882917 3.858638 2.584255 2.884843 3.537490 10 H 3.872658 4.887812 3.337889 3.372873 4.243775 11 H 3.316655 4.135209 3.329967 3.845193 4.195232 12 C 1.340481 2.146020 2.420300 2.765898 3.357322 13 H 2.146019 2.563149 3.445846 3.811760 4.298780 14 C 2.420310 3.445856 2.686719 2.687530 3.783568 15 H 2.765909 3.811766 2.687569 2.231254 3.743553 16 H 3.357324 4.298779 3.783568 3.743524 4.877949 6 7 8 9 10 6 C 0.000000 7 H 1.101169 0.000000 8 H 1.102816 1.769890 0.000000 9 C 1.547315 2.198241 2.194037 0.000000 10 H 2.198236 2.339328 2.927775 1.101171 0.000000 11 H 2.194041 2.927681 2.325063 1.102816 1.769888 12 C 2.882857 3.872673 3.316419 2.497397 3.444092 13 H 3.858564 4.887806 4.134926 3.304993 4.230238 14 C 2.584249 3.338004 3.329833 1.587808 2.203800 15 H 2.884943 3.373148 3.845195 2.206835 2.481392 16 H 3.537471 4.243893 4.195061 2.228452 2.568880 11 12 13 14 15 11 H 0.000000 12 C 2.807702 0.000000 13 H 3.337654 1.081456 0.000000 14 C 2.200324 1.502126 2.233255 0.000000 15 H 3.098005 2.158529 2.968234 1.108230 0.000000 16 H 2.501495 2.175501 2.444699 1.099869 1.769219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737018 4.5253193 2.7019456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8577718284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400024334621E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-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 0.002304831 -0.000274886 -0.000579600 2 1 -0.001213884 0.000487884 0.002650653 3 6 0.015869071 -0.002837526 -0.010330327 4 1 -0.000228116 0.001029113 -0.000538156 5 1 0.001221519 -0.000111141 -0.001343757 6 6 -0.017366901 0.001123354 0.009679030 7 1 -0.000352491 -0.000801478 0.000069650 8 1 -0.000231815 -0.000992478 0.000393089 9 6 -0.017364259 -0.001124864 0.009673639 10 1 -0.000352809 0.000801019 0.000069203 11 1 -0.000232248 0.000993397 0.000392511 12 6 0.002305683 0.000274563 -0.000579859 13 1 -0.001213485 -0.000488395 0.002650294 14 6 0.015861805 0.002839194 -0.010325153 15 1 -0.000227979 -0.001029091 -0.000537970 16 1 0.001221078 0.000111335 -0.001343247 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366901 RMS 0.005715571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005016446 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236788 0.669790 -0.305721 2 1 0 -1.952084 1.286880 -0.831533 3 6 0 -0.102007 1.342909 0.418399 4 1 0 -0.167255 1.131678 1.506301 5 1 0 -0.134423 2.439492 0.318175 6 6 0 1.236683 0.773827 -0.137044 7 1 0 2.077839 1.161467 0.461483 8 1 0 1.385318 1.151194 -1.164916 9 6 0 1.236957 -0.773460 -0.136940 10 1 0 2.078158 -1.160716 0.461773 11 1 0 1.385888 -1.150916 -1.164735 12 6 0 -1.236576 -0.670148 -0.305739 13 1 0 -1.951683 -1.287446 -0.831566 14 6 0 -0.101606 -1.342945 0.418385 15 1 0 -0.166976 -1.131785 1.506295 16 1 0 -0.133690 -2.439535 0.318110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.505047 2.233441 0.000000 4 H 2.154220 2.945365 1.110138 0.000000 5 H 2.176304 2.440131 1.101631 1.767229 0.000000 6 C 2.481398 3.303601 1.557069 2.190818 2.204903 7 H 3.437600 4.234135 2.187808 2.476485 2.558903 8 H 2.800964 3.356755 2.180774 3.089703 2.483723 9 C 2.868949 3.859721 2.565198 2.881251 3.522907 10 H 3.863763 4.889399 3.320111 3.374610 4.228195 11 H 3.306252 4.146798 3.307462 3.841474 4.171498 12 C 1.339938 2.149039 2.421574 2.770111 3.357659 13 H 2.149037 2.574326 3.449997 3.808145 4.302837 14 C 2.421584 3.450007 2.685854 2.704003 3.783907 15 H 2.770121 3.808148 2.704043 2.263463 3.763869 16 H 3.357662 4.302837 3.783906 3.763840 4.879027 6 7 8 9 10 6 C 0.000000 7 H 1.102743 0.000000 8 H 1.104997 1.767729 0.000000 9 C 1.547287 2.192974 2.187016 0.000000 10 H 2.192971 2.322183 2.910511 1.102744 0.000000 11 H 2.187018 2.910411 2.302110 1.104996 1.767728 12 C 2.868891 3.863779 3.306024 2.481438 3.437615 13 H 3.859649 4.889396 4.146524 3.303651 4.234195 14 C 2.565199 3.320229 3.307342 1.557065 2.187799 15 H 2.881351 3.374882 3.841481 2.190809 2.476386 16 H 3.522895 4.228313 4.171341 2.204892 2.558962 11 12 13 14 15 11 H 0.000000 12 C 2.801130 0.000000 13 H 3.356936 1.081170 0.000000 14 C 2.180775 1.505048 2.233437 0.000000 15 H 3.089685 2.154210 2.945336 1.110140 0.000000 16 H 2.483643 2.176299 2.440116 1.101632 1.767230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972731 4.5842181 2.7155883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1563312243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165412119358E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901279 0.000045728 0.000585542 2 1 -0.000731433 0.000037446 0.001785668 3 6 0.004771890 0.001783134 -0.005695390 4 1 -0.000158428 0.001035991 -0.000374854 5 1 0.000623456 0.000132187 -0.001187274 6 6 -0.005256914 -0.000924750 0.004422771 7 1 -0.000193879 -0.000368403 0.000235325 8 1 0.000045703 -0.000540043 0.000228684 9 6 -0.005258080 0.000924963 0.004420549 10 1 -0.000194063 0.000368168 0.000234925 11 1 0.000045199 0.000540639 0.000228377 12 6 0.000901323 -0.000046497 0.000585288 13 1 -0.000731373 -0.000037793 0.001785410 14 6 0.004770177 -0.001782784 -0.005693307 15 1 -0.000158225 -0.001035945 -0.000374759 16 1 0.000623366 -0.000132041 -0.001186955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695390 RMS 0.002188280 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014486551 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91534 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236547 0.669660 -0.301963 2 1 0 -1.974884 1.287158 -0.794960 3 6 0 -0.096482 1.350987 0.406030 4 1 0 -0.171427 1.165367 1.498690 5 1 0 -0.123355 2.446498 0.281376 6 6 0 1.231917 0.772084 -0.129078 7 1 0 2.074399 1.155874 0.471519 8 1 0 1.392813 1.141683 -1.159411 9 6 0 1.232186 -0.771715 -0.128978 10 1 0 2.074713 -1.155129 0.471798 11 1 0 1.393368 -1.141391 -1.159237 12 6 0 -1.236336 -0.670021 -0.301982 13 1 0 -1.974482 -1.287733 -0.794998 14 6 0 -0.096082 -1.351023 0.406019 15 1 0 -0.171139 -1.165472 1.498684 16 1 0 -0.122621 -2.446537 0.281318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 C 1.505061 2.230436 0.000000 4 H 2.150014 2.920296 1.110846 0.000000 5 H 2.176380 2.435309 1.102907 1.767898 0.000000 6 C 2.476629 3.315460 1.544705 2.184874 2.192919 7 H 3.434682 4.244750 2.180615 2.469595 2.555775 8 H 2.805629 3.390483 2.170810 3.084301 2.465193 9 C 2.863936 3.868823 2.560753 2.893392 3.516073 10 H 3.859146 4.895782 3.316479 3.388857 4.223681 11 H 3.306249 4.168414 3.298737 3.851531 4.153163 12 C 1.339681 2.149193 2.425906 2.783002 3.360316 13 H 2.149191 2.574891 3.454301 3.811786 4.304617 14 C 2.425914 3.454309 2.702010 2.744417 3.799664 15 H 2.783009 3.811784 2.744455 2.330839 3.811883 16 H 3.360318 4.304618 3.799661 3.811854 4.893035 6 7 8 9 10 6 C 0.000000 7 H 1.103534 0.000000 8 H 1.106380 1.767681 0.000000 9 C 1.543799 2.187583 2.179147 0.000000 10 H 2.187581 2.311003 2.898478 1.103536 0.000000 11 H 2.179147 2.898378 2.283074 1.106379 1.767681 12 C 2.863884 3.859166 3.306037 2.476666 3.434693 13 H 3.868758 4.895785 4.168157 3.315505 4.244801 14 C 2.560760 3.316596 3.298630 1.544706 2.180608 15 H 2.893493 3.389123 3.851543 2.184869 2.469505 16 H 3.516066 4.223794 4.153018 2.192914 2.555835 11 12 13 14 15 11 H 0.000000 12 C 2.805784 0.000000 13 H 3.390649 1.081431 0.000000 14 C 2.170815 1.505061 2.230433 0.000000 15 H 3.084285 2.150004 2.920269 1.110847 0.000000 16 H 2.465123 2.176376 2.435297 1.102908 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962918 4.6135175 2.7083560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164500037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587044691599E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 -0.000621823 0.000146472 0.001531293 2 1 -0.000259817 -0.000240013 0.000835713 3 6 0.000438730 0.003136179 -0.003416600 4 1 -0.000068828 0.000932426 -0.000337071 5 1 0.000154768 0.000055028 -0.000940219 6 6 0.000131256 -0.000306093 0.001844466 7 1 -0.000075906 -0.000070371 0.000304620 8 1 0.000302274 -0.000149475 0.000178140 9 6 0.000129770 0.000306731 0.001843547 10 1 -0.000075998 0.000070223 0.000304337 11 1 0.000301896 0.000149772 0.000177992 12 6 -0.000622044 -0.000147396 0.001531244 13 1 -0.000259937 0.000239824 0.000835637 14 6 0.000439387 -0.003135954 -0.003416000 15 1 -0.000068558 -0.000932362 -0.000337025 16 1 0.000154832 -0.000054989 -0.000940074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416600 RMS 0.001135305 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029671795 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16570 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239360 0.669542 -0.295356 2 1 0 -1.992449 1.283210 -0.770861 3 6 0 -0.095264 1.361785 0.393587 4 1 0 -0.173581 1.203738 1.490324 5 1 0 -0.118983 2.454469 0.240698 6 6 0 1.233730 0.771583 -0.122938 7 1 0 2.071381 1.153720 0.486114 8 1 0 1.408588 1.137751 -1.152669 9 6 0 1.233995 -0.771211 -0.122841 10 1 0 2.071691 -1.152981 0.486381 11 1 0 1.409130 -1.137447 -1.152500 12 6 0 -1.239150 -0.669906 -0.295375 13 1 0 -1.992048 -1.283794 -0.770898 14 6 0 -0.094861 -1.361820 0.393578 15 1 0 -0.173282 -1.203841 1.490318 16 1 0 -0.118243 -2.454506 0.240645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.504261 2.227426 0.000000 4 H 2.147069 2.903025 1.110830 0.000000 5 H 2.174526 2.430015 1.103583 1.768863 0.000000 6 C 2.481192 3.330134 1.543166 2.184009 2.189559 7 H 3.436005 4.255757 2.178578 2.459835 2.559272 8 H 2.822381 3.425491 2.168564 3.081075 2.451263 9 C 2.867580 3.879499 2.565794 2.912730 3.516778 10 H 3.859503 4.902338 3.320896 3.406357 4.227660 11 H 3.318795 4.192370 3.301476 3.869190 4.144634 12 C 1.339448 2.146673 2.431237 2.799053 3.362122 13 H 2.146672 2.567003 3.457297 3.822010 4.301896 14 C 2.431243 3.457303 2.723605 2.791260 3.819427 15 H 2.799057 3.822005 2.791298 2.407579 3.866230 16 H 3.362124 4.301896 3.819424 3.866201 4.908975 6 7 8 9 10 6 C 0.000000 7 H 1.103917 0.000000 8 H 1.106797 1.767812 0.000000 9 C 1.542794 2.185727 2.176043 0.000000 10 H 2.185725 2.306701 2.893724 1.103918 0.000000 11 H 2.176041 2.893627 2.275197 1.106796 1.767812 12 C 2.867535 3.859527 3.318598 2.481225 3.436012 13 H 3.879442 4.902347 4.192130 3.330176 4.255801 14 C 2.565804 3.321010 3.301377 1.543167 2.178571 15 H 2.912830 3.406615 3.869205 2.184005 2.459752 16 H 3.516770 4.227766 4.144496 2.189555 2.559329 11 12 13 14 15 11 H 0.000000 12 C 2.822525 0.000000 13 H 3.425645 1.081590 0.000000 14 C 2.168568 1.504261 2.227423 0.000000 15 H 3.081058 2.147059 2.902999 1.110831 0.000000 16 H 2.451197 2.174523 2.430007 1.103584 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809366 4.6164978 2.6886961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093749692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138668099709E-03 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771309 0.000063171 0.001577537 2 1 -0.000217333 -0.000129502 0.000456981 3 6 0.000192149 0.002407040 -0.002749890 4 1 -0.000013877 0.000741535 -0.000326761 5 1 0.000065637 -0.000061849 -0.000736663 6 6 0.000516460 0.000002232 0.001322434 7 1 -0.000087262 -0.000042668 0.000275821 8 1 0.000315739 -0.000064657 0.000180754 9 6 0.000515644 -0.000001803 0.001321664 10 1 -0.000087291 0.000042535 0.000275613 11 1 0.000315492 0.000064864 0.000180617 12 6 -0.000771516 -0.000063830 0.001577716 13 1 -0.000217397 0.000129383 0.000457003 14 6 0.000192829 -0.002406832 -0.002749524 15 1 -0.000013618 -0.000741474 -0.000326726 16 1 0.000065654 0.000061854 -0.000736574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749890 RMS 0.000917326 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 = 0.025175216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42632 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243181 0.669389 -0.287912 2 1 0 -2.008684 1.279318 -0.749327 3 6 0 -0.094279 1.372052 0.380542 4 1 0 -0.174620 1.242273 1.480860 5 1 0 -0.115723 2.460975 0.199098 6 6 0 1.236486 0.771389 -0.116905 7 1 0 2.067692 1.151673 0.502736 8 1 0 1.427244 1.135183 -1.144892 9 6 0 1.236748 -0.771016 -0.116812 10 1 0 2.068000 -1.150940 0.502990 11 1 0 1.427773 -1.134867 -1.144728 12 6 0 -1.242972 -0.669755 -0.287929 13 1 0 -2.008286 -1.279909 -0.749362 14 6 0 -0.093873 -1.372086 0.380534 15 1 0 -0.174307 -1.242374 1.480855 16 1 0 -0.114979 -2.461009 0.199050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503510 2.224894 0.000000 4 H 2.144429 2.887715 1.110855 0.000000 5 H 2.172124 2.424691 1.104144 1.769637 0.000000 6 C 2.487649 3.345009 1.542461 2.183073 2.187014 7 H 3.437965 4.266240 2.176607 2.448040 2.563936 8 H 2.842982 3.461626 2.167507 3.077663 2.438192 9 C 2.872993 3.890601 2.571329 2.932208 3.517774 10 H 3.860446 4.908544 3.325046 3.422432 4.231657 11 H 3.335186 4.218278 3.305712 3.887437 4.137430 12 C 1.339144 2.144315 2.436252 2.815287 3.362939 13 H 2.144314 2.559227 3.460203 3.833748 4.298323 14 C 2.436257 3.460207 2.744138 2.837624 3.837414 15 H 2.815291 3.833742 2.837660 2.484647 3.919326 16 H 3.362939 4.298323 3.837411 3.919297 4.921983 6 7 8 9 10 6 C 0.000000 7 H 1.104298 0.000000 8 H 1.107019 1.767802 0.000000 9 C 1.542404 2.184271 2.174127 0.000000 10 H 2.184269 2.302613 2.890059 1.104299 0.000000 11 H 2.174125 2.889965 2.270050 1.107018 1.767801 12 C 2.872953 3.860473 3.335003 2.487679 3.437968 13 H 3.890549 4.908558 4.218054 3.345047 4.266277 14 C 2.571339 3.325155 3.305619 1.542462 2.176601 15 H 2.932305 3.422680 3.887453 2.183070 2.447962 16 H 3.517766 4.231755 4.137297 2.187010 2.563992 11 12 13 14 15 11 H 0.000000 12 C 2.843117 0.000000 13 H 3.461770 1.082087 0.000000 14 C 2.167511 1.503510 2.224891 0.000000 15 H 3.077645 2.144419 2.887690 1.110855 0.000000 16 H 2.438129 2.172120 2.424684 1.104145 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664561 4.6144410 2.6679323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856690621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716014086663E-03 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644965 0.000059879 0.001279680 2 1 -0.000156170 -0.000088321 0.000344636 3 6 0.000135788 0.001725837 -0.002148150 4 1 -0.000000033 0.000566346 -0.000314938 5 1 0.000045200 -0.000124162 -0.000555221 6 6 0.000455378 0.000027457 0.001008884 7 1 -0.000091113 -0.000038225 0.000213842 8 1 0.000255958 -0.000046271 0.000171381 9 6 0.000454886 -0.000027186 0.001008272 10 1 -0.000091107 0.000038110 0.000213693 11 1 0.000255786 0.000046420 0.000171258 12 6 -0.000645110 -0.000060303 0.001279957 13 1 -0.000156213 0.000088247 0.000344687 14 6 0.000136345 -0.001725688 -0.002147910 15 1 0.000000188 -0.000566302 -0.000314909 16 1 0.000045182 0.000124160 -0.000555164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148150 RMS 0.000705412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033017422 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68759 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247251 0.669226 -0.280287 2 1 0 -2.024587 1.275761 -0.727430 3 6 0 -0.093298 1.381649 0.367237 4 1 0 -0.175399 1.280346 1.470480 5 1 0 -0.112619 2.466042 0.157462 6 6 0 1.239434 0.771191 -0.110844 7 1 0 2.063544 1.149625 0.519965 8 1 0 1.446652 1.132957 -1.136540 9 6 0 1.239693 -0.770817 -0.110755 10 1 0 2.063849 -1.148898 0.520206 11 1 0 1.447170 -1.132630 -1.136381 12 6 0 -1.247043 -0.669595 -0.280302 13 1 0 -2.024192 -1.276359 -0.727461 14 6 0 -0.092888 -1.381682 0.367231 15 1 0 -0.175071 -1.280445 1.470475 16 1 0 -0.111872 -2.466074 0.157417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222473 0.000000 4 H 2.141850 2.872339 1.110923 0.000000 5 H 2.169692 2.419799 1.104667 1.770264 0.000000 6 C 2.494536 3.359852 1.541880 2.182104 2.184618 7 H 3.439847 4.276064 2.174656 2.435864 2.569056 8 H 2.864494 3.498180 2.166711 3.073976 2.425466 9 C 2.878776 3.901832 2.576519 2.951281 3.518230 10 H 3.861314 4.914355 3.328716 3.437802 4.235138 11 H 3.352534 4.245078 3.309910 3.905241 4.130062 12 C 1.338821 2.142174 2.440908 2.831242 3.363150 13 H 2.142173 2.552120 3.462906 3.845221 4.294505 14 C 2.440913 3.462910 2.763330 2.882770 3.853489 15 H 2.831246 3.845216 2.882805 2.560792 3.970400 16 H 3.363150 4.294504 3.853484 3.970370 4.932117 6 7 8 9 10 6 C 0.000000 7 H 1.104667 0.000000 8 H 1.107188 1.767722 0.000000 9 C 1.542009 2.182805 2.172424 0.000000 10 H 2.182803 2.298523 2.886626 1.104668 0.000000 11 H 2.172421 2.886535 2.265587 1.107187 1.767721 12 C 2.878740 3.861343 3.352362 2.494563 3.439847 13 H 3.901786 4.914372 4.244869 3.359887 4.276096 14 C 2.576529 3.328820 3.309822 1.541881 2.174650 15 H 2.951374 3.438039 3.905256 2.182101 2.435791 16 H 3.518222 4.235228 4.129934 2.184615 2.569111 11 12 13 14 15 11 H 0.000000 12 C 2.864621 0.000000 13 H 3.498317 1.082624 0.000000 14 C 2.166715 1.502810 2.222471 0.000000 15 H 3.073957 2.141841 2.872314 1.110924 0.000000 16 H 2.425407 2.169689 2.419793 1.104667 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537035 4.6108808 2.6477616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650937027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115149986860E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000468355 0.000068069 0.000958319 2 1 -0.000090727 -0.000069901 0.000268439 3 6 0.000091148 0.001208771 -0.001582053 4 1 0.000005359 0.000417969 -0.000293873 5 1 0.000031458 -0.000160762 -0.000394933 6 6 0.000330588 0.000039094 0.000744052 7 1 -0.000084740 -0.000031144 0.000149614 8 1 0.000185262 -0.000036337 0.000150494 9 6 0.000330286 -0.000038911 0.000743610 10 1 -0.000084717 0.000031053 0.000149515 11 1 0.000185144 0.000036438 0.000150389 12 6 -0.000468448 -0.000068344 0.000958572 13 1 -0.000090754 0.000069864 0.000268493 14 6 0.000091552 -0.001208677 -0.001581891 15 1 0.000005528 -0.000417939 -0.000293849 16 1 0.000031418 0.000160758 -0.000394899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582053 RMS 0.000516256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045038816 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94890 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251285 0.669060 -0.272568 2 1 0 -2.040037 1.272419 -0.705049 3 6 0 -0.092322 1.390823 0.353790 4 1 0 -0.176082 1.318386 1.459280 5 1 0 -0.109613 2.469912 0.115724 6 6 0 1.242339 0.770994 -0.104744 7 1 0 2.059008 1.147628 0.537333 8 1 0 1.466144 1.130853 -1.127792 9 6 0 1.242595 -0.770618 -0.104657 10 1 0 2.059311 -1.146907 0.537564 11 1 0 1.466651 -1.130514 -1.127637 12 6 0 -1.251078 -0.669431 -0.272581 13 1 0 -2.039645 -1.273024 -0.705076 14 6 0 -0.091909 -1.390855 0.353786 15 1 0 -0.175739 -1.318483 1.459276 16 1 0 -0.108864 -2.469942 0.115681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.502152 2.220080 0.000000 4 H 2.139389 2.856706 1.111022 0.000000 5 H 2.167315 2.415408 1.105174 1.770756 0.000000 6 C 2.501343 3.374284 1.541351 2.181221 2.182362 7 H 3.441367 4.285004 2.172799 2.423792 2.574705 8 H 2.886015 3.534411 2.165985 3.070019 2.412970 9 C 2.884494 3.912819 2.581474 2.970266 3.518249 10 H 3.861877 4.919541 3.332172 3.453145 4.238345 11 H 3.369983 4.271947 3.313935 3.922731 4.122332 12 C 1.338491 2.140156 2.445343 2.847170 3.362915 13 H 2.140155 2.545442 3.465449 3.856515 4.290490 14 C 2.445347 3.465453 2.781678 2.927317 3.868141 15 H 2.847176 3.856512 2.927353 2.636869 4.020130 16 H 3.362915 4.290489 3.868136 4.020100 4.939855 6 7 8 9 10 6 C 0.000000 7 H 1.105018 0.000000 8 H 1.107346 1.767601 0.000000 9 C 1.541612 2.181364 2.170799 0.000000 10 H 2.181363 2.294536 2.883305 1.105018 0.000000 11 H 2.170797 2.883218 2.261366 1.107345 1.767600 12 C 2.884462 3.861908 3.369822 2.501368 3.441365 13 H 3.912777 4.919562 4.271752 3.374317 4.285031 14 C 2.581484 3.332271 3.313852 1.541352 2.172794 15 H 2.970356 3.453372 3.922747 2.181219 2.423724 16 H 3.518239 4.238428 4.122208 2.182359 2.574759 11 12 13 14 15 11 H 0.000000 12 C 2.886134 0.000000 13 H 3.534541 1.083150 0.000000 14 C 2.165988 1.502152 2.220078 0.000000 15 H 3.069999 2.139381 2.856681 1.111023 0.000000 16 H 2.412915 2.167312 2.415403 1.105174 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416737 4.6071101 2.6283821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490017405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146067207390E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-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 -0.000290215 0.000077245 0.000665888 2 1 -0.000031654 -0.000056934 0.000196947 3 6 0.000049711 0.000807865 -0.001061848 4 1 0.000009424 0.000290378 -0.000272676 5 1 0.000019793 -0.000186926 -0.000253031 6 6 0.000199851 0.000050544 0.000507457 7 1 -0.000074947 -0.000024381 0.000090670 8 1 0.000118017 -0.000028709 0.000126623 9 6 0.000199676 -0.000050420 0.000507178 10 1 -0.000074916 0.000024310 0.000090616 11 1 0.000117943 0.000028769 0.000126537 12 6 -0.000290263 -0.000077417 0.000666068 13 1 -0.000031669 0.000056925 0.000196990 14 6 0.000049968 -0.000807812 -0.001061752 15 1 0.000009543 -0.000290357 -0.000272658 16 1 0.000019738 0.000186920 -0.000253010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061848 RMS 0.000351331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066042701 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21023 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255131 0.668895 -0.264761 2 1 0 -2.054829 1.269206 -0.682415 3 6 0 -0.091366 1.399749 0.340268 4 1 0 -0.176686 1.356724 1.447285 5 1 0 -0.106719 2.472713 0.073782 6 6 0 1.245072 0.770809 -0.098614 7 1 0 2.054091 1.145675 0.554651 8 1 0 1.485422 1.128798 -1.118732 9 6 0 1.245326 -0.770432 -0.098531 10 1 0 2.054392 -1.144960 0.554871 11 1 0 1.485920 -1.128449 -1.118582 12 6 0 -1.254925 -0.669268 -0.264772 13 1 0 -2.054439 -1.269817 -0.682437 14 6 0 -0.090949 -1.399780 0.340265 15 1 0 -0.176328 -1.356821 1.447281 16 1 0 -0.105967 -2.472741 0.073742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217681 0.000000 4 H 2.137114 2.840898 1.111134 0.000000 5 H 2.165000 2.411514 1.105669 1.771112 0.000000 6 C 2.507789 3.388004 1.540860 2.180481 2.180261 7 H 3.442340 4.292880 2.171059 2.411992 2.580961 8 H 2.907131 3.569799 2.165261 3.065779 2.400648 9 C 2.889910 3.923273 2.586305 2.989392 3.517913 10 H 3.861969 4.923898 3.335547 3.468795 4.241392 11 H 3.387154 4.298359 3.317809 3.940053 4.114195 12 C 1.338162 2.138212 2.449647 2.863281 3.362297 13 H 2.138212 2.539023 3.467876 3.867866 4.286259 14 C 2.449651 3.467879 2.799529 2.971727 3.881684 15 H 2.863290 3.867866 2.971763 2.713545 4.068990 16 H 3.362296 4.286257 3.881678 4.068959 4.945454 6 7 8 9 10 6 C 0.000000 7 H 1.105347 0.000000 8 H 1.107504 1.767451 0.000000 9 C 1.541241 2.179958 2.169224 0.000000 10 H 2.179957 2.290636 2.880044 1.105348 0.000000 11 H 2.169222 2.879960 2.257248 1.107504 1.767450 12 C 2.889881 3.862002 3.387003 2.507813 3.442336 13 H 3.923235 4.923922 4.298177 3.388035 4.292902 14 C 2.586315 3.335641 3.317730 1.540861 2.171055 15 H 2.989478 3.469012 3.940069 2.180479 2.411927 16 H 3.517901 4.241469 4.114074 2.180259 2.581015 11 12 13 14 15 11 H 0.000000 12 C 2.907244 0.000000 13 H 3.569923 1.083663 0.000000 14 C 2.165265 1.501518 2.217679 0.000000 15 H 3.065758 2.137107 2.840874 1.111134 0.000000 16 H 2.400596 2.164997 2.411509 1.105669 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296495 4.6038749 2.6098526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375619738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165866165841E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134943 0.000085601 0.000405559 2 1 0.000016784 -0.000045894 0.000130915 3 6 0.000013650 0.000482335 -0.000596946 4 1 0.000012922 0.000177155 -0.000252948 5 1 0.000009952 -0.000206423 -0.000126825 6 6 0.000086620 0.000060622 0.000298307 7 1 -0.000063706 -0.000018466 0.000039098 8 1 0.000058698 -0.000022280 0.000102852 9 6 0.000086543 -0.000060549 0.000298180 10 1 -0.000063675 0.000018418 0.000039082 11 1 0.000058660 0.000022305 0.000102791 12 6 -0.000134954 -0.000085689 0.000405651 13 1 0.000016780 0.000045906 0.000130941 14 6 0.000013787 -0.000482318 -0.000596904 15 1 0.000012996 -0.000177141 -0.000252938 16 1 0.000009886 0.000206417 -0.000126814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596946 RMS 0.000211504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109219349 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47156 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258740 0.668732 -0.256866 2 1 0 -2.068903 1.266092 -0.659628 3 6 0 -0.090432 1.408479 0.326692 4 1 0 -0.177205 1.395433 1.434468 5 1 0 -0.103946 2.474465 0.031631 6 6 0 1.247591 0.770642 -0.092461 7 1 0 2.048795 1.143760 0.571866 8 1 0 1.504394 1.126777 -1.109390 9 6 0 1.247844 -0.770264 -0.092380 10 1 0 2.049093 -1.143048 0.572080 11 1 0 1.504885 -1.126419 -1.109241 12 6 0 -1.258535 -0.669106 -0.256875 13 1 0 -2.068515 -1.266708 -0.659647 14 6 0 -0.090013 -1.408510 0.326689 15 1 0 -0.176833 -1.395530 1.434463 16 1 0 -0.103193 -2.474490 0.031591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215276 0.000000 4 H 2.135046 2.824976 1.111246 0.000000 5 H 2.162742 2.408124 1.106150 1.771335 0.000000 6 C 2.513784 3.400924 1.540400 2.179890 2.178317 7 H 3.442708 4.299649 2.169442 2.400520 2.587841 8 H 2.927714 3.604184 2.164522 3.061236 2.388503 9 C 2.894949 3.933106 2.591047 3.008699 3.517240 10 H 3.861536 4.927368 3.338874 3.484824 4.244297 11 H 3.403929 4.324144 3.321543 3.957223 4.105641 12 C 1.337838 2.136328 2.453849 2.879624 3.361301 13 H 2.136328 2.532800 3.470202 3.879351 4.281795 14 C 2.453853 3.470205 2.816990 3.016102 3.894194 15 H 2.879634 3.879353 3.016138 2.790963 4.117051 16 H 3.361300 4.281793 3.894188 4.117019 4.948955 6 7 8 9 10 6 C 0.000000 7 H 1.105656 0.000000 8 H 1.107666 1.767281 0.000000 9 C 1.540906 2.178585 2.167693 0.000000 10 H 2.178584 2.286808 2.876829 1.105656 0.000000 11 H 2.167690 2.876746 2.253196 1.107666 1.767280 12 C 2.894922 3.861570 3.403785 2.513807 3.442701 13 H 3.933072 4.927395 4.323970 3.400954 4.299668 14 C 2.591057 3.338966 3.321466 1.540402 2.169438 15 H 3.008784 3.485038 3.957239 2.179888 2.400458 16 H 3.517227 4.244370 4.105520 2.178315 2.587896 11 12 13 14 15 11 H 0.000000 12 C 2.927824 0.000000 13 H 3.604304 1.084169 0.000000 14 C 2.164526 1.500903 2.215273 0.000000 15 H 3.061213 2.135039 2.824951 1.111247 0.000000 16 H 2.388453 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174220 4.6014109 2.5921797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308403959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCreverse.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967515807E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011135 0.000092998 0.000175502 2 1 0.000055145 -0.000036420 0.000072197 3 6 -0.000016498 0.000211288 -0.000190008 4 1 0.000015860 0.000075210 -0.000233850 5 1 0.000001831 -0.000219731 -0.000015055 6 6 -0.000001519 0.000068624 0.000115676 7 1 -0.000052040 -0.000013426 -0.000005046 8 1 0.000008342 -0.000016728 0.000080577 9 6 -0.000001516 -0.000068605 0.000115690 10 1 -0.000052028 0.000013402 -0.000005040 11 1 0.000008332 0.000016727 0.000080556 12 6 -0.000011118 -0.000093019 0.000175519 13 1 0.000055146 0.000036446 0.000072206 14 6 -0.000016454 -0.000211306 -0.000190014 15 1 0.000015893 -0.000075200 -0.000233861 16 1 0.000001761 0.000219739 -0.000015050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233861 RMS 0.000105502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228162046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73291 # 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 REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73291 2 -0.11452 -5.47156 3 -0.11432 -5.21023 4 -0.11401 -4.94890 5 -0.11358 -4.68759 6 -0.11300 -4.42632 7 -0.11226 -4.16570 8 -0.11120 -3.91534 9 -0.10886 -3.65743 10 -0.10460 -3.39649 11 -0.09858 -3.13527 12 -0.09109 -2.87400 13 -0.08243 -2.61271 14 -0.07289 -2.35143 15 -0.06274 -2.09014 16 -0.05221 -1.82887 17 -0.04158 -1.56760 18 -0.03114 -1.30634 19 -0.02126 -1.04508 20 -0.01249 -0.78382 21 -0.00557 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258740 0.668732 -0.256866 2 1 0 -2.068903 1.266092 -0.659628 3 6 0 -0.090432 1.408479 0.326692 4 1 0 -0.177205 1.395433 1.434468 5 1 0 -0.103946 2.474465 0.031631 6 6 0 1.247591 0.770642 -0.092461 7 1 0 2.048795 1.143760 0.571866 8 1 0 1.504394 1.126777 -1.109390 9 6 0 1.247844 -0.770264 -0.092380 10 1 0 2.049093 -1.143048 0.572080 11 1 0 1.504885 -1.126419 -1.109241 12 6 0 -1.258535 -0.669106 -0.256875 13 1 0 -2.068515 -1.266708 -0.659647 14 6 0 -0.090013 -1.408510 0.326689 15 1 0 -0.176833 -1.395530 1.434463 16 1 0 -0.103193 -2.474490 0.031591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215276 0.000000 4 H 2.135046 2.824976 1.111246 0.000000 5 H 2.162742 2.408124 1.106150 1.771335 0.000000 6 C 2.513784 3.400924 1.540400 2.179890 2.178317 7 H 3.442708 4.299649 2.169442 2.400520 2.587841 8 H 2.927714 3.604184 2.164522 3.061236 2.388503 9 C 2.894949 3.933106 2.591047 3.008699 3.517240 10 H 3.861536 4.927368 3.338874 3.484824 4.244297 11 H 3.403929 4.324144 3.321543 3.957223 4.105641 12 C 1.337838 2.136328 2.453849 2.879624 3.361301 13 H 2.136328 2.532800 3.470202 3.879351 4.281795 14 C 2.453853 3.470205 2.816990 3.016102 3.894194 15 H 2.879634 3.879353 3.016138 2.790963 4.117051 16 H 3.361300 4.281793 3.894188 4.117019 4.948955 6 7 8 9 10 6 C 0.000000 7 H 1.105656 0.000000 8 H 1.107666 1.767281 0.000000 9 C 1.540906 2.178585 2.167693 0.000000 10 H 2.178584 2.286808 2.876829 1.105656 0.000000 11 H 2.167690 2.876746 2.253196 1.107666 1.767280 12 C 2.894922 3.861570 3.403785 2.513807 3.442701 13 H 3.933072 4.927395 4.323970 3.400954 4.299668 14 C 2.591057 3.338966 3.321466 1.540402 2.169438 15 H 3.008784 3.485038 3.957239 2.179888 2.400458 16 H 3.517227 4.244370 4.105520 2.178315 2.587896 11 12 13 14 15 11 H 0.000000 12 C 2.927824 0.000000 13 H 3.604304 1.084169 0.000000 14 C 2.164526 1.500903 2.215273 0.000000 15 H 3.061213 2.135039 2.824951 1.111247 0.000000 16 H 2.388453 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174220 4.6014109 2.5921797 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243537 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243538 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877754 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.140913 5 H 0.128597 6 C -0.243537 7 H 0.122245 8 H 0.128372 9 C -0.243538 10 H 0.122246 11 H 0.128371 12 C -0.156308 13 H 0.134608 14 C -0.254888 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C 0.007080 9 C 0.007078 12 C -0.021700 14 C 0.014621 APT charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.140913 5 H 0.128597 6 C -0.243537 7 H 0.122245 8 H 0.128372 9 C -0.243538 10 H 0.122246 11 H 0.128371 12 C -0.156308 13 H 0.134608 14 C -0.254888 15 H 0.140912 16 H 0.128597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C 0.007080 9 C 0.007078 12 C -0.021700 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0000 Z= 0.2494 Tot= 0.5167 N-N= 1.465308403959D+02 E-N=-2.511307738835D+02 KE=-2.116453026845D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.002 41.015 2.546 0.000 21.043 This type of calculation cannot be archived. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 14:28:51 2018.