Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11460. 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 09-Nov-2016 ****************************************** %chk=H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.85239 0.09355 -0.00122 H -0.3251 0.64993 0.76351 H -1.0161 0.64563 -0.91883 C -0.85225 -1.28816 -0.00105 H -1.01551 -1.84037 -0.9187 H -0.32441 -1.84422 0.76357 C -2.68887 0.81253 0.76263 C -2.68796 -2.00785 0.76253 C -3.56874 -1.3035 -0.03233 C -3.56902 0.10764 -0.03239 H -2.57508 1.88292 0.65372 H -2.57403 -3.07826 0.65385 H -4.1547 -1.82098 -0.79142 H -4.1551 0.62477 -0.79164 H -2.37309 -1.63776 1.73329 H -2.37359 0.44269 1.73334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852391 0.093547 -0.001225 2 1 0 -0.325095 0.649929 0.763511 3 1 0 -1.016100 0.645635 -0.918834 4 6 0 -0.852253 -1.288163 -0.001054 5 1 0 -1.015513 -1.840373 -0.918704 6 1 0 -0.324408 -1.844219 0.763568 7 6 0 -2.688867 0.812530 0.762629 8 6 0 -2.687963 -2.007848 0.762535 9 6 0 -3.568735 -1.303501 -0.032325 10 6 0 -3.569018 0.107643 -0.032394 11 1 0 -2.575078 1.882921 0.653720 12 1 0 -2.574026 -3.078263 0.653853 13 1 0 -4.154700 -1.820976 -0.791422 14 1 0 -4.155103 0.624775 -0.791643 15 1 0 -2.373089 -1.637764 1.733289 16 1 0 -2.373592 0.442688 1.733344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083332 1.818734 0.000000 4 C 1.381711 2.149106 2.146798 0.000000 5 H 2.146724 3.083525 2.486008 1.083361 0.000000 6 H 2.149096 2.494148 3.083551 1.082804 1.818703 7 C 2.114959 2.369358 2.377671 2.892970 3.558776 8 C 2.892839 3.556252 3.558525 2.114438 2.377331 9 C 3.054707 3.869166 3.331812 2.716705 2.755511 10 C 2.716843 3.383870 2.755467 3.054517 3.331772 11 H 2.568748 2.568024 2.536576 3.667783 4.332168 12 H 3.667906 4.355356 4.332193 2.568630 2.536586 13 H 3.898084 4.815502 3.993897 3.437256 3.141826 14 H 3.437277 4.133776 3.141648 3.897843 3.993761 15 H 2.884180 3.219982 3.753543 2.333047 2.986156 16 H 2.333384 2.275932 2.986306 2.884173 3.753679 6 7 8 9 10 6 H 0.000000 7 C 3.556540 0.000000 8 C 2.369213 2.820378 0.000000 9 C 3.384004 2.425636 1.379734 0.000000 10 C 3.869214 1.379708 2.425587 1.411145 0.000000 11 H 4.355360 1.081918 3.893927 3.407536 2.147156 12 H 2.568206 3.894007 1.081934 2.147107 3.407484 13 H 4.133965 3.391032 2.144999 1.089662 2.153769 14 H 4.815479 2.144963 3.390969 2.153750 1.089670 15 H 2.275978 2.654399 1.085575 2.158402 2.755781 16 H 3.220181 1.085573 2.654511 2.755927 2.158502 11 12 13 14 15 11 H 0.000000 12 H 4.961184 0.000000 13 H 4.278142 2.483570 0.000000 14 H 2.483644 4.278055 2.445751 0.000000 15 H 3.688020 1.811242 3.095460 3.830136 0.000000 16 H 1.811203 3.688166 3.830270 3.095562 2.080451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992058 3.8663520 2.4558356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479928491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860237107 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18494 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280346 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862547 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153957 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153864 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 H 0.000000 0.862500 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280346 2 H 0.137453 3 H 0.143845 4 C -0.280294 5 H 0.143839 6 H 0.137451 7 C -0.268462 8 C -0.268383 9 C -0.153957 10 C -0.153864 11 H 0.134662 12 H 0.134653 13 H 0.137506 14 H 0.137500 15 H 0.149198 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000952 4 C 0.000997 7 C 0.015399 8 C 0.015467 9 C -0.016451 10 C -0.016364 APT charges: 1 1 C -0.280346 2 H 0.137453 3 H 0.143845 4 C -0.280294 5 H 0.143839 6 H 0.137451 7 C -0.268462 8 C -0.268383 9 C -0.153957 10 C -0.153864 11 H 0.134662 12 H 0.134653 13 H 0.137506 14 H 0.137500 15 H 0.149198 16 H 0.149200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000952 4 C 0.000997 7 C 0.015399 8 C 0.015467 9 C -0.016451 10 C -0.016364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440479928491D+02 E-N=-2.461459474210D+02 KE=-2.102713391851D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.005 60.143 7.641 0.003 24.976 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026361 0.000063697 0.000025918 2 1 0.000001266 -0.000005045 0.000005609 3 1 -0.000008477 0.000006052 0.000004697 4 6 0.000022939 -0.000078630 -0.000019735 5 1 -0.000012456 -0.000008242 0.000008122 6 1 -0.000012247 0.000008223 0.000012551 7 6 0.000065934 0.000032430 0.000019116 8 6 0.000023270 -0.000035364 0.000046814 9 6 -0.000029031 0.000070754 -0.000044314 10 6 -0.000051769 -0.000056043 -0.000026098 11 1 -0.000016214 0.000003906 0.000000690 12 1 0.000005960 0.000002943 -0.000003823 13 1 0.000000944 0.000002031 -0.000003372 14 1 -0.000000270 -0.000001311 -0.000001956 15 1 0.000024940 0.000000089 -0.000007739 16 1 0.000011571 -0.000005489 -0.000016481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078630 RMS 0.000028473 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 1.499142 0.683875 -0.256271 2 1 0 2.000013 1.250226 0.519315 3 1 0 1.309234 1.245921 -1.163143 4 6 0 1.499285 -0.683231 -0.256102 5 1 0 1.309814 -1.245417 -1.163010 6 1 0 2.000699 -1.249271 0.519380 7 6 0 -0.370788 1.415009 0.518605 8 6 0 -0.369893 -1.415093 0.518512 9 6 0 -1.231743 -0.711723 -0.278628 10 6 0 -1.232026 0.711113 -0.278697 11 1 0 -0.244906 2.483725 0.408616 12 1 0 -0.243856 -2.483827 0.408751 13 1 0 -1.814096 -1.220700 -1.046662 14 1 0 -1.814487 1.219749 -1.046886 15 1 0 -0.024404 -1.036232 1.475754 16 1 0 -0.024924 1.036415 1.475818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083124 0.000000 3 H 1.083687 1.818752 0.000000 4 C 1.367106 2.142488 2.140203 0.000000 5 H 2.140138 3.087851 2.491338 1.083713 0.000000 6 H 2.142487 2.499497 3.087878 1.083140 1.818728 7 C 2.152121 2.376521 2.383137 2.915468 3.567929 8 C 2.915347 3.566564 3.567692 2.151621 2.382797 9 C 3.066908 3.863962 3.327356 2.731269 2.743441 10 C 2.731396 3.372468 2.743404 3.066718 3.327306 11 H 2.592920 2.563871 2.533364 3.676092 4.335165 12 H 3.676226 4.357789 4.335200 2.592820 2.533373 13 H 3.902521 4.806785 3.981580 3.448528 3.126174 14 H 3.448532 4.123630 3.125994 3.902275 3.981430 15 H 2.877476 3.200145 3.735048 2.333573 2.964282 16 H 2.333922 2.249663 2.964453 2.877489 3.735197 6 7 8 9 10 6 H 0.000000 7 C 3.566839 0.000000 8 C 2.376385 2.830102 0.000000 9 C 3.372604 2.428953 1.368557 0.000000 10 C 3.864007 1.368536 2.428903 1.422835 0.000000 11 H 4.357783 1.081710 3.902368 3.414240 2.142186 12 H 2.564059 3.902448 1.081723 2.142140 3.414192 13 H 4.123829 3.388238 2.138523 1.089986 2.158813 14 H 4.806756 2.138494 3.388173 2.158794 1.089993 15 H 2.249685 2.654185 1.085915 2.154258 2.754934 16 H 3.200357 1.085915 2.654304 2.755082 2.154353 11 12 13 14 15 11 H 0.000000 12 H 4.967552 0.000000 13 H 4.278195 2.485834 0.000000 14 H 2.485902 4.278111 2.440448 0.000000 15 H 3.684765 1.811681 3.098323 3.828519 0.000000 16 H 1.811633 3.684924 3.828656 3.098416 2.072647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834087 3.8276872 2.4375921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9267569380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 4.412925 1.129345 -0.469446 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) = 0.111881368980 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010422604 -0.002342240 -0.004137615 2 1 -0.000454139 0.000016004 0.000064334 3 1 -0.000370433 0.000028042 0.000294556 4 6 0.010476379 0.002336404 -0.004184539 5 1 -0.000374919 -0.000030309 0.000298349 6 1 -0.000467893 -0.000012819 0.000071686 7 6 -0.010021639 0.003836609 0.003843742 8 6 -0.010069454 -0.003847893 0.003872984 9 6 0.000117930 -0.002495641 0.000578425 10 6 0.000095684 0.002509755 0.000596046 11 1 -0.000438146 0.000215759 0.000280901 12 1 -0.000416153 -0.000209444 0.000276480 13 1 0.000234990 0.000165497 -0.000296736 14 1 0.000234498 -0.000164644 -0.000295474 15 1 0.000522544 0.000064396 -0.000627684 16 1 0.000508150 -0.000069475 -0.000635457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010476379 RMS 0.003358778 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 = 0.000023829 at pt 19 Maximum DWI gradient std dev = 0.034143672 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.26117 # 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 1.516420 0.678875 -0.263110 2 1 0 1.993479 1.252217 0.521995 3 1 0 1.302452 1.248086 -1.159875 4 6 0 1.516649 -0.678232 -0.263006 5 1 0 1.303009 -1.247628 -1.159742 6 1 0 1.994034 -1.251260 0.522147 7 6 0 -0.387895 1.421100 0.524308 8 6 0 -0.387066 -1.421200 0.524274 9 6 0 -1.231177 -0.716328 -0.277274 10 6 0 -1.231503 0.715738 -0.277322 11 1 0 -0.254543 2.488542 0.414375 12 1 0 -0.253233 -2.488596 0.414417 13 1 0 -1.810289 -1.218095 -1.052707 14 1 0 -1.810747 1.217166 -1.052882 15 1 0 -0.013869 -1.034238 1.467404 16 1 0 -0.014482 1.034355 1.467429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082911 0.000000 3 H 1.083499 1.818302 0.000000 4 C 1.357108 2.137809 2.135640 0.000000 5 H 2.135629 3.090990 2.495715 1.083508 0.000000 6 H 2.137795 2.503478 3.090990 1.082923 1.818318 7 C 2.190283 2.387356 2.392421 2.941827 3.580125 8 C 2.941692 3.579688 3.579933 2.189964 2.392153 9 C 3.081571 3.861659 3.325234 2.748127 2.735531 10 C 2.748206 3.365595 2.735547 3.081509 3.325240 11 H 2.621105 2.567818 2.537957 3.691129 4.343131 12 H 3.691014 4.364971 4.342965 2.620840 2.537689 13 H 3.910109 4.801124 3.972744 3.461734 3.115278 14 H 3.461724 4.117475 3.115190 3.909987 3.972670 15 H 2.875973 3.186083 3.720793 2.337422 2.946456 16 H 2.337689 2.230072 2.946646 2.876060 3.720922 6 7 8 9 10 6 H 0.000000 7 C 3.579818 0.000000 8 C 2.387158 2.842301 0.000000 9 C 3.365593 2.433569 1.360826 0.000000 10 C 3.861647 1.360817 2.433544 1.432066 0.000000 11 H 4.365070 1.081342 3.913531 3.421021 2.139096 12 H 2.567648 3.913557 1.081348 2.139099 3.421004 13 H 4.117541 3.387557 2.133937 1.090155 2.162390 14 H 4.801062 2.133922 3.387516 2.162375 1.090158 15 H 2.229862 2.656692 1.085591 2.151002 2.754836 16 H 3.186178 1.085581 2.656711 2.754855 2.151003 11 12 13 14 15 11 H 0.000000 12 H 4.977138 0.000000 13 H 4.279234 2.488182 0.000000 14 H 2.488174 4.279192 2.435262 0.000000 15 H 3.684668 1.811417 3.100305 3.827458 0.000000 16 H 1.811412 3.684701 3.827473 3.100315 2.068594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606104 3.7815149 2.4151702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7322957978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000351 -0.000001 -0.000114 Rot= 1.000000 -0.000001 0.000045 -0.000001 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) = 0.109548281685 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016003582 -0.003382013 -0.006353518 2 1 -0.000434114 0.000087186 0.000081240 3 1 -0.000379324 0.000085337 0.000287635 4 6 0.016027250 0.003389226 -0.006365501 5 1 -0.000378165 -0.000084939 0.000287760 6 1 -0.000434571 -0.000086591 0.000079530 7 6 -0.015308748 0.005875942 0.005773622 8 6 -0.015324394 -0.005888564 0.005789582 9 6 0.000044337 -0.003473957 0.000856619 10 6 0.000034210 0.003477653 0.000859954 11 1 -0.000835380 0.000403443 0.000506549 12 1 -0.000834583 -0.000403165 0.000505688 13 1 0.000276936 0.000218994 -0.000429984 14 1 0.000274756 -0.000218251 -0.000428378 15 1 0.000633447 0.000049673 -0.000725564 16 1 0.000634760 -0.000049974 -0.000725236 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027250 RMS 0.005109775 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 = 0.000017181 at pt 45 Maximum DWI gradient std dev = 0.020854752 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.52237 # 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 1.534133 0.675046 -0.270123 2 1 0 1.989643 1.254015 0.523365 3 1 0 1.298437 1.249880 -1.157606 4 6 0 1.534382 -0.674393 -0.270029 5 1 0 1.299005 -1.249420 -1.157478 6 1 0 1.990205 -1.253060 0.523508 7 6 0 -0.404853 1.427579 0.530530 8 6 0 -0.404037 -1.427691 0.530509 9 6 0 -1.231153 -0.720112 -0.276306 10 6 0 -1.231487 0.719526 -0.276351 11 1 0 -0.266845 2.494172 0.421463 12 1 0 -0.265530 -2.494230 0.421500 13 1 0 -1.807275 -1.215519 -1.058301 14 1 0 -1.807753 1.214597 -1.058457 15 1 0 -0.006011 -1.033600 1.460128 16 1 0 -0.006613 1.033718 1.460148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082736 0.000000 3 H 1.083334 1.817538 0.000000 4 C 1.349439 2.134361 2.132203 0.000000 5 H 2.132195 3.093445 2.499300 1.083339 0.000000 6 H 2.134349 2.507075 3.093444 1.082742 1.817549 7 C 2.228681 2.400789 2.404699 2.969817 3.594277 8 C 2.969684 3.594622 3.594098 2.228405 2.404461 9 C 3.097307 3.861370 3.325114 2.765920 2.730995 10 C 2.765985 3.361682 2.731008 3.097270 3.325135 11 H 2.651609 2.576841 2.547907 3.709769 4.354242 12 H 3.709642 4.375560 4.354070 2.651358 2.547645 13 H 3.919243 4.797588 3.966548 3.475753 3.108047 14 H 3.475743 4.113870 3.107972 3.919154 3.966501 15 H 2.878417 3.177002 3.710579 2.344202 2.932832 16 H 2.344437 2.216108 2.933005 2.878511 3.710705 6 7 8 9 10 6 H 0.000000 7 C 3.594742 0.000000 8 C 2.400612 2.855270 0.000000 9 C 3.361678 2.438510 1.354895 0.000000 10 C 3.861368 1.354888 2.438491 1.439638 0.000000 11 H 4.375664 1.081001 3.925777 3.427593 2.137019 12 H 2.576674 3.925797 1.081005 2.137020 3.427578 13 H 4.113925 3.387793 2.130355 1.090349 2.165035 14 H 4.797543 2.130345 3.387760 2.165023 1.090352 15 H 2.215919 2.660944 1.085322 2.148127 2.755104 16 H 3.177095 1.085316 2.660961 2.755121 2.148130 11 12 13 14 15 11 H 0.000000 12 H 4.988402 0.000000 13 H 4.280705 2.490359 0.000000 14 H 2.490356 4.280668 2.430116 0.000000 15 H 3.686738 1.810949 3.101633 3.826739 0.000000 16 H 1.810943 3.686766 3.826753 3.101643 2.067318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352576 3.7318825 2.3909803 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4988071130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000377 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106585192207 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018570714 -0.002840079 -0.007347581 2 1 -0.000205191 0.000098354 -0.000001311 3 1 -0.000179156 0.000095164 0.000200641 4 6 0.018590543 0.002850770 -0.007357926 5 1 -0.000178438 -0.000095066 0.000200222 6 1 -0.000204697 -0.000098512 -0.000001697 7 6 -0.017277735 0.006996881 0.006915398 8 6 -0.017291703 -0.007010171 0.006928195 9 6 -0.000416412 -0.003231373 0.000645034 10 6 -0.000424099 0.003234079 0.000648325 11 1 -0.001227530 0.000538990 0.000697779 12 1 -0.001226988 -0.000539587 0.000697583 13 1 0.000229766 0.000234693 -0.000448094 14 1 0.000228114 -0.000234075 -0.000446599 15 1 0.000506232 -0.000056283 -0.000664770 16 1 0.000506581 0.000056215 -0.000665198 ------------------------------------------------------------------- Cartesian Forces: Max 0.018590543 RMS 0.005836640 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 = 0.000010768 at pt 45 Maximum DWI gradient std dev = 0.011175428 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.78358 # 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 1.552122 0.672314 -0.277222 2 1 0 1.988974 1.255540 0.523338 3 1 0 1.297471 1.251386 -1.156448 4 6 0 1.552387 -0.671651 -0.277137 5 1 0 1.298047 -1.250925 -1.156325 6 1 0 1.989543 -1.254585 0.523476 7 6 0 -0.421547 1.434317 0.537120 8 6 0 -0.420743 -1.434442 0.537110 9 6 0 -1.231616 -0.723107 -0.275689 10 6 0 -1.231956 0.722523 -0.275731 11 1 0 -0.282360 2.500624 0.429950 12 1 0 -0.281043 -2.500689 0.429987 13 1 0 -1.805168 -1.213026 -1.063308 14 1 0 -1.805663 1.212110 -1.063448 15 1 0 -0.000861 -1.034483 1.454203 16 1 0 -0.001459 1.034600 1.454219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082538 0.000000 3 H 1.083148 1.816556 0.000000 4 C 1.343965 2.132002 2.129846 0.000000 5 H 2.129841 3.095321 2.502311 1.083153 0.000000 6 H 2.131994 2.510125 3.095320 1.082543 1.816566 7 C 2.266974 2.417181 2.420054 2.999088 3.610441 8 C 2.998959 3.611500 3.610274 2.266736 2.419843 9 C 3.113904 3.863378 3.327258 2.784479 2.730075 10 C 2.784532 3.361103 2.730085 3.113887 3.327290 11 H 2.684797 2.591894 2.563810 3.732237 4.368990 12 H 3.732102 4.389869 4.368816 2.684562 2.563557 13 H 3.929864 4.796538 3.963379 3.490606 3.104840 14 H 3.490594 4.113277 3.104775 3.929801 3.963355 15 H 2.884917 3.173351 3.704911 2.354095 2.923844 16 H 2.354306 2.208434 2.924004 2.885018 3.705035 6 7 8 9 10 6 H 0.000000 7 C 3.611611 0.000000 8 C 2.417026 2.868759 0.000000 9 C 3.361101 2.443635 1.350613 0.000000 10 C 3.863385 1.350608 2.443619 1.445630 0.000000 11 H 4.389976 1.080679 3.938956 3.433868 2.135734 12 H 2.591732 3.938971 1.080682 2.135736 3.433856 13 H 4.113325 3.388835 2.127674 1.090563 2.166841 14 H 4.796509 2.127668 3.388809 2.166832 1.090565 15 H 2.208258 2.667019 1.085048 2.145749 2.755964 16 H 3.173443 1.085043 2.667032 2.755976 2.145751 11 12 13 14 15 11 H 0.000000 12 H 5.001313 0.000000 13 H 4.282518 2.492181 0.000000 14 H 2.492178 4.282487 2.425136 0.000000 15 H 3.691248 1.810326 3.102461 3.826624 0.000000 16 H 1.810319 3.691272 3.826635 3.102468 2.069083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079057 3.6793687 2.3653170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2285126829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103402480675 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019252029 -0.002083894 -0.007588646 2 1 0.000077337 0.000093141 -0.000104709 3 1 0.000077492 0.000087828 0.000088770 4 6 0.019268165 0.002095122 -0.007596661 5 1 0.000078210 -0.000087526 0.000088418 6 1 0.000078059 -0.000093080 -0.000105228 7 6 -0.017512360 0.007282001 0.007287642 8 6 -0.017523474 -0.007294813 0.007298169 9 6 -0.000805120 -0.002654498 0.000423192 10 6 -0.000810731 0.002656196 0.000426026 11 1 -0.001539171 0.000615486 0.000827846 12 1 -0.001539110 -0.000616354 0.000828029 13 1 0.000155096 0.000227956 -0.000407858 14 1 0.000153767 -0.000227428 -0.000406565 15 1 0.000294710 -0.000181196 -0.000529059 16 1 0.000295100 0.000181060 -0.000529367 ------------------------------------------------------------------- Cartesian Forces: Max 0.019268165 RMS 0.005979678 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 = 0.000006175 at pt 34 Maximum DWI gradient std dev = 0.007663998 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04481 # 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 1.570228 0.670372 -0.284338 2 1 0 1.991301 1.256833 0.522022 3 1 0 1.299380 1.252641 -1.156355 4 6 0 1.570507 -0.669698 -0.284259 5 1 0 1.299963 -1.252176 -1.156235 6 1 0 1.991878 -1.255877 0.522155 7 6 0 -0.437967 1.441092 0.543876 8 6 0 -0.437173 -1.441229 0.543875 9 6 0 -1.232431 -0.725467 -0.275291 10 6 0 -1.232776 0.724884 -0.275331 11 1 0 -0.300872 2.507670 0.439591 12 1 0 -0.299555 -2.507746 0.439632 13 1 0 -1.803889 -1.210631 -1.067687 14 1 0 -1.804397 1.209720 -1.067812 15 1 0 0.001767 -1.036801 1.449681 16 1 0 0.001173 1.036917 1.449694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082338 0.000000 3 H 1.082964 1.815412 0.000000 4 C 1.340070 2.130417 2.128250 0.000000 5 H 2.128248 3.096711 2.504817 1.082967 0.000000 6 H 2.130411 2.512710 3.096710 1.082341 1.815421 7 C 2.304950 2.436344 2.438170 3.029061 3.628288 8 C 3.028936 3.630083 3.628131 2.304744 2.437983 9 C 3.131030 3.867515 3.331554 2.803508 2.732491 10 C 2.803549 3.363542 2.732498 3.131028 3.331596 11 H 2.720433 2.612556 2.585140 3.757883 4.387001 12 H 3.757746 4.407591 4.386830 2.720215 2.584900 13 H 3.941633 4.797814 3.963060 3.506126 3.105393 14 H 3.506112 4.115473 3.105336 3.941592 3.963055 15 H 2.895053 3.174831 3.703615 2.366909 2.919332 16 H 2.367099 2.206705 2.919481 2.895158 3.703738 6 7 8 9 10 6 H 0.000000 7 C 3.630188 0.000000 8 C 2.436210 2.882322 0.000000 9 C 3.363544 2.448712 1.347510 0.000000 10 C 3.867531 1.347507 2.448700 1.450352 0.000000 11 H 4.407698 1.080397 3.952627 3.439773 2.134920 12 H 2.612404 3.952638 1.080399 2.134921 3.439763 13 H 4.115519 3.390356 2.125611 1.090797 2.167998 14 H 4.797798 2.125607 3.390335 2.167991 1.090799 15 H 2.206545 2.674660 1.084765 2.143760 2.757409 16 H 3.174924 1.084762 2.674672 2.757418 2.143760 11 12 13 14 15 11 H 0.000000 12 H 5.015416 0.000000 13 H 4.284473 2.493499 0.000000 14 H 2.493497 4.284447 2.420350 0.000000 15 H 3.697992 1.809606 3.102863 3.827122 0.000000 16 H 1.809600 3.698013 3.827131 3.102867 2.073719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797531 3.6250670 2.3387780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9315310686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100221915297 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018864899 -0.001442646 -0.007400106 2 1 0.000330695 0.000081762 -0.000196187 3 1 0.000309256 0.000074736 -0.000014101 4 6 0.018877921 0.001453659 -0.007406407 5 1 0.000309939 -0.000074333 -0.000014421 6 1 0.000331469 -0.000081565 -0.000196685 7 6 -0.016862548 0.007038532 0.007159822 8 6 -0.016871390 -0.007050330 0.007168431 9 6 -0.001062250 -0.002057953 0.000276664 10 6 -0.001066381 0.002058936 0.000279089 11 1 -0.001751166 0.000638698 0.000895354 12 1 -0.001751311 -0.000639717 0.000895699 13 1 0.000082427 0.000211718 -0.000345651 14 1 0.000081353 -0.000211289 -0.000344557 15 1 0.000088368 -0.000289414 -0.000378327 16 1 0.000088718 0.000289205 -0.000378617 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877921 RMS 0.005805405 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= -0.0001526210 Current lowest Hessian eigenvalue = 0.0000210832 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003511 at pt 34 Maximum DWI gradient std dev = 0.005495962 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30607 # 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 1.588359 0.668979 -0.291423 2 1 0 1.996301 1.257934 0.519593 3 1 0 1.303822 1.253685 -1.157212 4 6 0 1.588649 -0.668294 -0.291350 5 1 0 1.304413 -1.253215 -1.157096 6 1 0 1.996887 -1.256975 0.519720 7 6 0 -0.454125 1.447751 0.550659 8 6 0 -0.453339 -1.447899 0.550666 9 6 0 -1.233505 -0.727327 -0.275013 10 6 0 -1.233853 0.726745 -0.275051 11 1 0 -0.322021 2.515079 0.450101 12 1 0 -0.320706 -2.515166 0.450146 13 1 0 -1.803327 -1.208328 -1.071461 14 1 0 -1.803846 1.207421 -1.071574 15 1 0 0.002203 -1.040387 1.446490 16 1 0 0.001612 1.040501 1.446500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082143 0.000000 3 H 1.082790 1.814172 0.000000 4 C 1.337273 2.129357 2.127169 0.000000 5 H 2.127168 3.097719 2.506901 1.082792 0.000000 6 H 2.129353 2.514909 3.097718 1.082145 1.814180 7 C 2.342505 2.457964 2.458631 3.059339 3.647480 8 C 3.059218 3.650101 3.647331 2.342326 2.458464 9 C 3.148468 3.873539 3.337770 2.822818 2.737819 10 C 2.822850 3.368607 2.737822 3.148479 3.337820 11 H 2.758169 2.638155 2.611117 3.786063 4.407767 12 H 3.785925 4.428276 4.407600 2.757968 2.610893 13 H 3.954272 4.801153 3.965253 3.522174 3.109243 14 H 3.522159 4.120131 3.109191 3.954248 3.965264 15 H 2.908292 3.180856 3.706244 2.382300 2.918854 16 H 2.382471 2.210253 2.918992 2.908400 3.706364 6 7 8 9 10 6 H 0.000000 7 C 3.650200 0.000000 8 C 2.457848 2.895651 0.000000 9 C 3.368614 2.453596 1.345224 0.000000 10 C 3.873563 1.345222 2.453587 1.454073 0.000000 11 H 4.428382 1.080162 3.966428 3.445256 2.134343 12 H 2.638015 3.966437 1.080164 2.134344 3.445249 13 H 4.120176 3.392105 2.123948 1.091049 2.168658 14 H 4.801149 2.123946 3.392088 2.168652 1.091050 15 H 2.210108 2.683576 1.084475 2.142091 2.759401 16 H 3.180949 1.084472 2.683586 2.759409 2.142091 11 12 13 14 15 11 H 0.000000 12 H 5.030245 0.000000 13 H 4.286394 2.494249 0.000000 14 H 2.494247 4.286373 2.415749 0.000000 15 H 3.706649 1.808852 3.102937 3.828198 0.000000 16 H 1.808847 3.706667 3.828206 3.102940 2.080888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516675 3.5698031 2.3118010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6164395052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971611166571E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017905899 -0.000980402 -0.006980921 2 1 0.000524107 0.000069324 -0.000262408 3 1 0.000484078 0.000060985 -0.000094699 4 6 0.017916237 0.000990777 -0.006985856 5 1 0.000484712 -0.000060528 -0.000094986 6 1 0.000524848 -0.000069029 -0.000262858 7 6 -0.015787223 0.006501876 0.006744920 8 6 -0.015794185 -0.006512457 0.006751888 9 6 -0.001208971 -0.001550362 0.000206107 10 6 -0.001212023 0.001550832 0.000208136 11 1 -0.001864114 0.000620705 0.000909023 12 1 -0.001864348 -0.000621787 0.000909420 13 1 0.000023195 0.000192364 -0.000281341 14 1 0.000022327 -0.000192030 -0.000280433 15 1 -0.000077424 -0.000367304 -0.000242853 16 1 -0.000077114 0.000367037 -0.000243138 ------------------------------------------------------------------- Cartesian Forces: Max 0.017916237 RMS 0.005466904 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004121139 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56736 # 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 1.606471 0.667960 -0.298454 2 1 0 2.003599 1.258877 0.516249 3 1 0 1.310390 1.254556 -1.158880 4 6 0 1.606771 -0.667266 -0.298385 5 1 0 1.310989 -1.254080 -1.158768 6 1 0 2.004193 -1.257914 0.516371 7 6 0 -0.470046 1.454198 0.557387 8 6 0 -0.469266 -1.454357 0.557400 9 6 0 -1.234781 -0.728797 -0.274783 10 6 0 -1.235132 0.728215 -0.274819 11 1 0 -0.345365 2.522633 0.461197 12 1 0 -0.344053 -2.522734 0.461246 13 1 0 -1.803360 -1.206105 -1.074695 14 1 0 -1.803888 1.205202 -1.074797 15 1 0 0.000812 -1.045033 1.444486 16 1 0 0.000225 1.045143 1.444492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081958 0.000000 3 H 1.082632 1.812902 0.000000 4 C 1.335226 2.128644 2.126427 0.000000 5 H 2.126426 3.098442 2.508635 1.082634 0.000000 6 H 2.128641 2.516791 3.098441 1.081960 1.812908 7 C 2.379613 2.481685 2.481005 3.089680 3.667702 8 C 3.089563 3.671293 3.667561 2.379456 2.480857 9 C 3.166102 3.881196 3.345625 2.842316 2.745596 10 C 2.842340 3.375910 2.745593 3.166123 3.345682 11 H 2.797596 2.667909 2.640870 3.816183 4.430728 12 H 3.816047 4.451413 4.430565 2.797413 2.640662 13 H 3.967571 4.806264 3.969556 3.538643 3.115853 14 H 3.538628 4.126895 3.115804 3.967562 3.969582 15 H 2.924094 3.190733 3.712226 2.399877 2.921848 16 H 2.400032 2.218293 2.921974 2.924202 3.712343 6 7 8 9 10 6 H 0.000000 7 C 3.671389 0.000000 8 C 2.481587 2.908555 0.000000 9 C 3.375921 2.458209 1.343495 0.000000 10 C 3.881226 1.343493 2.458202 1.457011 0.000000 11 H 4.451517 1.079978 3.980082 3.450293 2.133856 12 H 2.667783 3.980089 1.079979 2.133857 3.450287 13 H 4.126940 3.393910 2.122538 1.091313 2.168935 14 H 4.806271 2.122536 3.393897 2.168930 1.091314 15 H 2.218164 2.693475 1.084178 2.140696 2.761878 16 H 3.190826 1.084175 2.693484 2.761885 2.140696 11 12 13 14 15 11 H 0.000000 12 H 5.045367 0.000000 13 H 4.288146 2.494434 0.000000 14 H 2.494432 4.288130 2.411307 0.000000 15 H 3.716845 1.808118 3.102781 3.829789 0.000000 16 H 1.808114 3.716860 3.829796 3.102783 2.090176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242277 3.5141519 2.2846814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2899029727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942822049968E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016666298 -0.000665104 -0.006449168 2 1 0.000654668 0.000057534 -0.000302317 3 1 0.000598091 0.000048431 -0.000150847 4 6 0.016674373 0.000674652 -0.006453006 5 1 0.000598660 -0.000047956 -0.000151104 6 1 0.000655336 -0.000057178 -0.000302705 7 6 -0.014527492 0.005831743 0.006189769 8 6 -0.014532918 -0.005841093 0.006195347 9 6 -0.001285043 -0.001149202 0.000186698 10 6 -0.001287304 0.001149309 0.000188358 11 1 -0.001890230 0.000574395 0.000881734 12 1 -0.001890494 -0.000575476 0.000882124 13 1 -0.000020254 0.000172740 -0.000224149 14 1 -0.000020952 -0.000172492 -0.000223407 15 1 -0.000196504 -0.000413289 -0.000133524 16 1 -0.000196236 0.000412988 -0.000133802 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674373 RMS 0.005051445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001076 at pt 34 Maximum DWI gradient std dev = 0.003253876 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 1.82867 # 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 1.624559 0.667199 -0.305417 2 1 0 2.012841 1.259688 0.512176 3 1 0 1.318696 1.255281 -1.161219 4 6 0 1.624866 -0.666494 -0.305352 5 1 0 1.319302 -1.254799 -1.161109 6 1 0 2.013444 -1.258720 0.512293 7 6 0 -0.485760 1.460379 0.564014 8 6 0 -0.484985 -1.460547 0.564032 9 6 0 -1.236237 -0.729960 -0.274555 10 6 0 -1.236590 0.729378 -0.274589 11 1 0 -0.370441 2.530147 0.472624 12 1 0 -0.369133 -2.530262 0.472679 13 1 0 -1.803876 -1.203951 -1.077472 14 1 0 -1.804413 1.203050 -1.077566 15 1 0 -0.002079 -1.050524 1.443504 16 1 0 -0.002662 1.050631 1.443507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082492 1.811659 0.000000 4 C 1.333693 2.128157 2.125904 0.000000 5 H 2.125904 3.098956 2.510081 1.082494 0.000000 6 H 2.128156 2.518408 3.098955 1.081789 1.811663 7 C 2.416296 2.507184 2.504906 3.119956 3.688697 8 C 3.119843 3.693441 3.688561 2.416159 2.504775 9 C 3.183890 3.890264 3.354853 2.861973 2.755397 10 C 2.861991 3.385119 2.755390 3.183919 3.354916 11 H 2.838300 2.701049 2.673558 3.847729 4.455349 12 H 3.847596 4.476503 4.455191 2.838133 2.673365 13 H 3.981386 4.812881 3.975587 3.555461 3.124711 14 H 3.555446 4.135446 3.124665 3.981390 3.975625 15 H 2.941980 3.203803 3.720990 2.419282 2.927761 16 H 2.419422 2.230098 2.927877 2.942087 3.721105 6 7 8 9 10 6 H 0.000000 7 C 3.693534 0.000000 8 C 2.507102 2.920926 0.000000 9 C 3.385136 2.462518 1.342149 0.000000 10 C 3.890301 1.342148 2.462513 1.459339 0.000000 11 H 4.476606 1.079840 3.993384 3.454878 2.133380 12 H 2.700937 3.993389 1.079841 2.133381 3.454873 13 H 4.135491 3.395667 2.121285 1.091585 2.168916 14 H 4.812899 2.121284 3.395657 2.168912 1.091586 15 H 2.229985 2.704087 1.083876 2.139541 2.764763 16 H 3.203895 1.083875 2.704094 2.764769 2.139540 11 12 13 14 15 11 H 0.000000 12 H 5.060409 0.000000 13 H 4.289641 2.494105 0.000000 14 H 2.494103 4.289628 2.407001 0.000000 15 H 3.728204 1.807444 3.102472 3.831814 0.000000 16 H 1.807441 3.728217 3.831820 3.102473 2.101156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977860 3.4584754 2.2575993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9566746578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916164204323E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015313074 -0.000452987 -0.005873346 2 1 0.000731314 0.000046809 -0.000320232 3 1 0.000659886 0.000037620 -0.000185361 4 6 0.015319290 0.000461643 -0.005876307 5 1 0.000660379 -0.000037151 -0.000185587 6 1 0.000731891 -0.000046421 -0.000320554 7 6 -0.013211536 0.005123815 0.005583188 8 6 -0.013215723 -0.005132004 0.005587610 9 6 -0.001322078 -0.000843297 0.000195837 10 6 -0.001323753 0.000843146 0.000197166 11 1 -0.001846358 0.000511135 0.000826327 12 1 -0.001846617 -0.000512170 0.000826679 13 1 -0.000049428 0.000153909 -0.000177084 14 1 -0.000049985 -0.000153734 -0.000176487 15 1 -0.000275292 -0.000431236 -0.000050792 16 1 -0.000275064 0.000430922 -0.000051058 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319290 RMS 0.004608361 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002728355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.09000 # 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 1.642637 0.666618 -0.312310 2 1 0 2.023736 1.260382 0.507530 3 1 0 1.328405 1.255887 -1.164100 4 6 0 1.642951 -0.665903 -0.312248 5 1 0 1.329018 -1.255398 -1.163993 6 1 0 2.024346 -1.259409 0.507642 7 6 0 -0.501296 1.466264 0.570521 8 6 0 -0.500526 -1.466443 0.570544 9 6 0 -1.237873 -0.730884 -0.274296 10 6 0 -1.238228 0.730302 -0.274329 11 1 0 -0.396797 2.537467 0.484172 12 1 0 -0.395492 -2.537597 0.484232 13 1 0 -1.804777 -1.201856 -1.079881 14 1 0 -1.805321 1.200957 -1.079967 15 1 0 -0.006215 -1.056658 1.443396 16 1 0 -0.006796 1.056760 1.443395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082370 1.810483 0.000000 4 C 1.332522 2.127818 2.125528 0.000000 5 H 2.125528 3.099318 2.511286 1.082371 0.000000 6 H 2.127817 2.519791 3.099318 1.081634 1.810487 7 C 2.452605 2.534195 2.530015 3.150114 3.710261 8 C 3.150004 3.716375 3.710129 2.452485 2.529899 9 C 3.201842 3.900575 3.365233 2.881807 2.766876 10 C 2.881819 3.395983 2.766865 3.201878 3.365302 11 H 2.879887 2.736873 2.708426 3.880263 4.481151 12 H 3.880134 4.503094 4.480998 2.879734 2.708249 13 H 3.995625 4.820788 3.983017 3.572581 3.135381 14 H 3.572566 4.145522 3.135337 3.995640 3.983067 15 H 2.961570 3.219507 3.732038 2.440231 2.936124 16 H 2.440356 2.245076 2.936229 2.961675 3.732150 6 7 8 9 10 6 H 0.000000 7 C 3.716466 0.000000 8 C 2.534127 2.932707 0.000000 9 C 3.396004 2.466520 1.341075 0.000000 10 C 3.900618 1.341075 2.466516 1.461186 0.000000 11 H 4.503194 1.079746 4.006185 3.459018 2.132880 12 H 2.736774 4.006188 1.079747 2.132881 3.459014 13 H 4.145567 3.397316 2.120137 1.091861 2.168669 14 H 4.820815 2.120136 3.397308 2.168666 1.091862 15 H 2.244977 2.715171 1.083576 2.138592 2.767970 16 H 3.219598 1.083574 2.715177 2.767975 2.138592 11 12 13 14 15 11 H 0.000000 12 H 5.075064 0.000000 13 H 4.290828 2.493339 0.000000 14 H 2.493337 4.290818 2.402813 0.000000 15 H 3.740374 1.806851 3.102069 3.834184 0.000000 16 H 1.806849 3.740385 3.834188 3.102070 2.113418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725460 3.4029820 2.2306542 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6199858690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891769893132E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013940607 -0.000309737 -0.005292589 2 1 0.000766141 0.000037249 -0.000321746 3 1 0.000681549 0.000028627 -0.000202668 4 6 0.013945324 0.000317508 -0.005294852 5 1 0.000681964 -0.000028177 -0.000202862 6 1 0.000766623 -0.000036850 -0.000322007 7 6 -0.011907798 0.004430362 0.004974718 8 6 -0.011911002 -0.004437497 0.004978195 9 6 -0.001340243 -0.000614890 0.000218204 10 6 -0.001341479 0.000614558 0.000219247 11 1 -0.001749871 0.000439920 0.000753635 12 1 -0.001750109 -0.000440881 0.000753937 13 1 -0.000067098 0.000136151 -0.000140075 14 1 -0.000067539 -0.000136034 -0.000139600 15 1 -0.000323630 -0.000426732 0.000009357 16 1 -0.000323440 0.000426421 0.000009110 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945324 RMS 0.004165150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002443272 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.35133 # 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 1.660734 0.666166 -0.319134 2 1 0 2.036056 1.260972 0.502431 3 1 0 1.339252 1.256392 -1.167415 4 6 0 1.661054 -0.665441 -0.319075 5 1 0 1.339870 -1.255896 -1.167311 6 1 0 2.036673 -1.259991 0.502540 7 6 0 -0.516681 1.471838 0.576901 8 6 0 -0.515915 -1.472026 0.576928 9 6 0 -1.239707 -0.731619 -0.273988 10 6 0 -1.240064 0.731036 -0.274019 11 1 0 -0.424002 2.544470 0.495664 12 1 0 -0.422700 -2.544614 0.495728 13 1 0 -1.805982 -1.199815 -1.082006 14 1 0 -1.806532 1.198918 -1.082084 15 1 0 -0.011427 -1.063242 1.444040 16 1 0 -0.012005 1.063340 1.444035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082265 1.809404 0.000000 4 C 1.331608 2.127573 2.125249 0.000000 5 H 2.125249 3.099570 2.512289 1.082266 0.000000 6 H 2.127572 2.520963 3.099570 1.081495 1.809407 7 C 2.488598 2.562514 2.556079 3.180136 3.732237 8 C 3.180030 3.739971 3.732110 2.488492 2.555978 9 C 3.219999 3.912015 3.376600 2.901866 2.779768 10 C 2.901873 3.408323 2.779752 3.220040 3.376674 11 H 2.921993 2.774761 2.744821 3.913411 4.507718 12 H 3.913286 4.530785 4.507568 2.921853 2.744658 13 H 4.010234 4.829820 3.991584 3.589979 3.147508 14 H 3.589965 4.156924 3.147465 4.010258 3.991644 15 H 2.982576 3.237404 3.744961 2.462522 2.946570 16 H 2.462634 2.262793 2.946665 2.982678 3.745070 6 7 8 9 10 6 H 0.000000 7 C 3.740059 0.000000 8 C 2.562460 2.943864 0.000000 9 C 3.408348 2.470222 1.340200 0.000000 10 C 3.912063 1.340199 2.470219 1.462655 0.000000 11 H 4.530883 1.079689 4.018369 3.462730 2.132349 12 H 2.774674 4.018372 1.079689 2.132350 3.462727 13 H 4.156970 3.398823 2.119064 1.092139 2.168246 14 H 4.829854 2.119063 3.398817 2.168244 1.092140 15 H 2.262708 2.726508 1.083280 2.137818 2.771409 16 H 3.237493 1.083279 2.726514 2.771413 2.137818 11 12 13 14 15 11 H 0.000000 12 H 5.089085 0.000000 13 H 4.291688 2.492227 0.000000 14 H 2.492226 4.291680 2.398734 0.000000 15 H 3.753029 1.806351 3.101610 3.836805 0.000000 16 H 1.806349 3.753037 3.836809 3.101610 2.126582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486249 3.3477765 2.2038951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2819662335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869661014551E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012601486 -0.000212006 -0.004728833 2 1 0.000770396 0.000028918 -0.000312004 3 1 0.000674538 0.000021344 -0.000207113 4 6 0.012605016 0.000218932 -0.004730545 5 1 0.000674876 -0.000020922 -0.000207276 6 1 0.000770788 -0.000028520 -0.000312212 7 6 -0.010652467 0.003777120 0.004390419 8 6 -0.010654905 -0.003783313 0.004393133 9 6 -0.001350888 -0.000446748 0.000244379 10 6 -0.001351792 0.000446289 0.000245181 11 1 -0.001616647 0.000367452 0.000671998 12 1 -0.001616856 -0.000368323 0.000672246 13 1 -0.000076092 0.000119439 -0.000111757 14 1 -0.000076435 -0.000119365 -0.000111386 15 1 -0.000350586 -0.000405406 0.000051997 16 1 -0.000350432 0.000405109 0.000051773 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605016 RMS 0.003736846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327568 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.61267 # 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 1.678883 0.665809 -0.325893 2 1 0 2.049635 1.261464 0.496970 3 1 0 1.351029 1.256813 -1.171073 4 6 0 1.679208 -0.665074 -0.325837 5 1 0 1.351653 -1.256310 -1.170971 6 1 0 2.050258 -1.260476 0.497075 7 6 0 -0.531936 1.477086 0.583152 8 6 0 -0.531173 -1.477283 0.583184 9 6 0 -1.241769 -0.732204 -0.273614 10 6 0 -1.242127 0.731620 -0.273644 11 1 0 -0.451647 2.551059 0.506957 12 1 0 -0.450348 -2.551218 0.507025 13 1 0 -1.807423 -1.197832 -1.083919 14 1 0 -1.807979 1.196936 -1.083991 15 1 0 -0.017614 -1.070100 1.445352 16 1 0 -0.018190 1.070192 1.445344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808435 0.000000 4 C 1.330884 2.127387 2.125036 0.000000 5 H 2.125036 3.099740 2.513123 1.082176 0.000000 6 H 2.127386 2.521940 3.099740 1.081372 1.808437 7 C 2.524332 2.591993 2.582902 3.210026 3.754506 8 C 3.209924 3.764137 3.754382 2.524239 2.582813 9 C 3.238423 3.924519 3.388839 2.922215 2.793883 10 C 2.922219 3.422028 2.793862 3.238468 3.388917 11 H 2.964281 2.814172 2.782175 3.946847 4.534688 12 H 3.946726 4.559228 4.534543 2.964153 2.782026 13 H 4.025183 4.839860 4.001088 3.607647 3.160817 14 H 3.607633 4.169507 3.160776 4.025214 4.001157 15 H 3.004795 3.257167 3.759440 2.486033 2.958837 16 H 2.486134 2.282958 2.958923 3.004894 3.759546 6 7 8 9 10 6 H 0.000000 7 C 3.764224 0.000000 8 C 2.591950 2.954369 0.000000 9 C 3.422057 2.473636 1.339474 0.000000 10 C 3.924571 1.339474 2.473633 1.463824 0.000000 11 H 4.559323 1.079662 4.029848 3.466035 2.131796 12 H 2.814097 4.029850 1.079662 2.131796 3.466033 13 H 4.169553 3.400174 2.118051 1.092414 2.167693 14 H 4.839901 2.118051 3.400169 2.167691 1.092415 15 H 2.282886 2.737896 1.082993 2.137188 2.774991 16 H 3.257254 1.082992 2.737900 2.774994 2.137188 11 12 13 14 15 11 H 0.000000 12 H 5.102277 0.000000 13 H 4.292226 2.490865 0.000000 14 H 2.490864 4.292220 2.394768 0.000000 15 H 3.765868 1.805943 3.101120 3.839588 0.000000 16 H 1.805941 3.765875 3.839591 3.101120 2.140291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260950 3.2928988 2.1773410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9439984978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849789536306E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011324429 -0.000144620 -0.004193976 2 1 0.000753133 0.000021845 -0.000295066 3 1 0.000648136 0.000015596 -0.000202405 4 6 0.011327039 0.000150763 -0.004195259 5 1 0.000648404 -0.000015206 -0.000202538 6 1 0.000753442 -0.000021460 -0.000295228 7 6 -0.009464286 0.003174986 0.003843187 8 6 -0.009466137 -0.003180346 0.003845292 9 6 -0.001359288 -0.000324288 0.000268830 10 6 -0.001359940 0.000323742 0.000269437 11 1 -0.001460340 0.000298377 0.000587485 12 1 -0.001460519 -0.000299151 0.000587683 13 1 -0.000078960 0.000103656 -0.000090467 14 1 -0.000079224 -0.000103614 -0.000090180 15 1 -0.000363005 -0.000372195 0.000081701 16 1 -0.000362883 0.000371916 0.000081502 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327039 RMS 0.003331458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # 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 1.697122 0.665523 -0.332590 2 1 0 2.064352 1.261866 0.491213 3 1 0 1.363582 1.257164 -1.174997 4 6 0 1.697450 -0.664779 -0.332535 5 1 0 1.364211 -1.256653 -1.174897 6 1 0 2.064981 -1.260871 0.491315 7 6 0 -0.547072 1.481992 0.589276 8 6 0 -0.546311 -1.482197 0.589311 9 6 0 -1.244101 -0.732670 -0.273163 10 6 0 -1.244460 0.732086 -0.273193 11 1 0 -0.479352 2.557159 0.517928 12 1 0 -0.478056 -2.557333 0.517999 13 1 0 -1.809052 -1.195914 -1.085687 14 1 0 -1.809612 1.195018 -1.085754 15 1 0 -0.024735 -1.077059 1.447277 16 1 0 -0.025308 1.077146 1.447265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082098 1.807583 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.124870 3.099849 2.513818 1.082099 0.000000 6 H 2.127237 2.522737 3.099848 1.081266 1.807584 7 C 2.559856 2.622520 2.610327 3.239790 3.776968 8 C 3.239691 3.788808 3.776847 2.559774 2.610248 9 C 3.257188 3.938060 3.401876 2.942934 2.809088 10 C 2.942934 3.437037 2.809064 3.257236 3.401958 11 H 3.006444 2.854633 2.819997 3.980281 4.561748 12 H 3.980164 4.588119 4.561606 3.006326 2.819860 13 H 4.040465 4.850831 4.011381 3.625590 3.175098 14 H 3.625576 4.183168 3.175057 4.040504 4.011458 15 H 3.028087 3.278554 3.775227 2.510703 2.972746 16 H 2.510793 2.305393 2.972823 3.028182 3.775330 6 7 8 9 10 6 H 0.000000 7 C 3.788894 0.000000 8 C 2.622487 2.964189 0.000000 9 C 3.437070 2.476768 1.338866 0.000000 10 C 3.938115 1.338866 2.476767 1.464757 0.000000 11 H 4.588213 1.079658 4.040542 3.468955 2.131233 12 H 2.854569 4.040543 1.079658 2.131233 3.468953 13 H 4.183215 3.401364 2.117095 1.092684 2.167048 14 H 4.850878 2.117095 3.401361 2.167047 1.092685 15 H 2.305333 2.749135 1.082720 2.136673 2.778624 16 H 3.278639 1.082720 2.749139 2.778627 2.136673 11 12 13 14 15 11 H 0.000000 12 H 5.114492 0.000000 13 H 4.292463 2.489342 0.000000 14 H 2.489340 4.292459 2.390932 0.000000 15 H 3.778612 1.805621 3.100616 3.842443 0.000000 16 H 1.805620 3.778618 3.842446 3.100616 2.154205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050117 3.2383508 2.1509961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6069932050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832062217815E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010124435 -0.000097774 -0.003694164 2 1 0.000721166 0.000016025 -0.000273882 3 1 0.000609341 0.000011163 -0.000191466 4 6 0.010126337 0.000103199 -0.003695114 5 1 0.000609548 -0.000010809 -0.000191573 6 1 0.000721404 -0.000015658 -0.000274005 7 6 -0.008352601 0.002627496 0.003338940 8 6 -0.008354009 -0.002632121 0.003340564 9 6 -0.001367042 -0.000235637 0.000288221 10 6 -0.001367504 0.000235031 0.000288668 11 1 -0.001292247 0.000235673 0.000504424 12 1 -0.001292397 -0.000236348 0.000504577 13 1 -0.000077723 0.000088709 -0.000074530 14 1 -0.000077923 -0.000088689 -0.000074311 15 1 -0.000365441 -0.000331191 0.000101912 16 1 -0.000365344 0.000330932 0.000101740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126337 RMS 0.002953081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.13536 # 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 1.715487 0.665292 -0.339226 2 1 0 2.080124 1.262187 0.485210 3 1 0 1.376791 1.257458 -1.179119 4 6 0 1.715818 -0.664538 -0.339173 5 1 0 1.377424 -1.256939 -1.179022 6 1 0 2.080757 -1.261184 0.485309 7 6 0 -0.562093 1.486533 0.595273 8 6 0 -0.561335 -1.486746 0.595311 9 6 0 -1.246752 -0.733043 -0.272630 10 6 0 -1.247111 0.732458 -0.272658 11 1 0 -0.506757 2.562714 0.528477 12 1 0 -0.505464 -2.562901 0.528552 13 1 0 -1.810831 -1.194076 -1.087364 14 1 0 -1.811395 1.193181 -1.087427 15 1 0 -0.032780 -1.083953 1.449780 16 1 0 -0.033352 1.084035 1.449765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806846 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514397 1.082033 0.000000 6 H 2.127109 2.523370 3.099911 1.081175 1.806847 7 C 2.595206 2.654008 2.638222 3.269430 3.799538 8 C 3.269334 3.813929 3.799419 2.595132 2.638153 9 C 3.276375 3.952640 3.415669 2.964109 2.825299 10 C 2.964107 3.453328 2.825272 3.276427 3.415754 11 H 3.048193 2.895720 2.857854 4.013454 4.588620 12 H 4.013340 4.617190 4.588482 3.048085 2.857728 13 H 4.056091 4.862689 4.022359 3.643824 3.190191 14 H 3.643812 4.197841 3.190152 4.056135 4.022442 15 H 3.052350 3.301384 3.792125 2.536505 2.988176 16 H 2.536586 2.329997 2.988245 3.052442 3.792224 6 7 8 9 10 6 H 0.000000 7 C 3.814013 0.000000 8 C 2.653984 2.973279 0.000000 9 C 3.453364 2.479623 1.338352 0.000000 10 C 3.952699 1.338351 2.479621 1.465500 0.000000 11 H 4.617281 1.079671 4.050379 3.471509 2.130676 12 H 2.895665 4.050380 1.079671 2.130676 3.471508 13 H 4.197888 3.402393 2.116197 1.092945 2.166347 14 H 4.862741 2.116197 3.402391 2.166346 1.092945 15 H 2.329948 2.760028 1.082464 2.136249 2.782219 16 H 3.301466 1.082464 2.760031 2.782221 2.136249 11 12 13 14 15 11 H 0.000000 12 H 5.125615 0.000000 13 H 4.292438 2.487740 0.000000 14 H 2.487739 4.292435 2.387257 0.000000 15 H 3.790994 1.805375 3.100112 3.845286 0.000000 16 H 1.805374 3.790998 3.845289 3.100111 2.167988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854292 3.1841171 2.1248591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2715932354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816356415088E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009008530 -0.000065076 -0.003232211 2 1 0.000679486 0.000011384 -0.000250514 3 1 0.000563244 0.000007810 -0.000176531 4 6 0.009009893 0.000069850 -0.003232906 5 1 0.000563401 -0.000007491 -0.000176614 6 1 0.000679666 -0.000011041 -0.000250607 7 6 -0.007321824 0.002134885 0.002879885 8 6 -0.007322904 -0.002138862 0.002881129 9 6 -0.001373272 -0.000171617 0.000300579 10 6 -0.001373590 0.000170971 0.000300903 11 1 -0.001121551 0.000181033 0.000425890 12 1 -0.001121676 -0.000181612 0.000426007 13 1 -0.000074040 0.000074561 -0.000062464 14 1 -0.000074190 -0.000074556 -0.000062300 15 1 -0.000360625 -0.000285752 0.000114949 16 1 -0.000360549 0.000285514 0.000114804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009893 RMS 0.002603619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.39670 # 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 1.734010 0.665104 -0.345800 2 1 0 2.096886 1.262434 0.478998 3 1 0 1.390562 1.257704 -1.183382 4 6 0 1.734344 -0.664340 -0.345748 5 1 0 1.391198 -1.257178 -1.183286 6 1 0 2.097523 -1.261422 0.479095 7 6 0 -0.576994 1.490680 0.601141 8 6 0 -0.576238 -1.490901 0.601181 9 6 0 -1.249777 -0.733340 -0.272009 10 6 0 -1.250136 0.732753 -0.272037 11 1 0 -0.533531 2.567681 0.538525 12 1 0 -0.532240 -2.567882 0.538602 13 1 0 -1.812740 -1.192340 -1.088993 14 1 0 -1.813307 1.191445 -1.089051 15 1 0 -0.041759 -1.090614 1.452840 16 1 0 -0.042329 1.090690 1.452821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806217 0.000000 4 C 1.329445 2.126993 2.124634 0.000000 5 H 2.124635 3.099939 2.514882 1.081977 0.000000 6 H 2.126993 2.523856 3.099939 1.081098 1.806218 7 C 2.630402 2.686382 2.666473 3.298939 3.822131 8 C 3.298845 3.839449 3.822015 2.630336 2.666412 9 C 3.296070 3.968283 3.430196 2.985829 2.842460 10 C 2.985825 3.470904 2.842431 3.296123 3.430284 11 H 3.089267 2.937057 2.895364 4.046129 4.615058 12 H 4.046018 4.646200 4.614922 3.089167 2.895248 13 H 4.072084 4.875416 4.033952 3.662377 3.205981 14 H 3.662365 4.213481 3.205942 4.072133 4.034041 15 H 3.077501 3.325508 3.809962 2.563430 3.005041 16 H 2.563502 2.356707 3.005102 3.077588 3.810058 6 7 8 9 10 6 H 0.000000 7 C 3.839531 0.000000 8 C 2.686366 2.981580 0.000000 9 C 3.470943 2.482195 1.337914 0.000000 10 C 3.968345 1.337914 2.482194 1.466093 0.000000 11 H 4.646289 1.079695 4.059290 3.473717 2.130139 12 H 2.937011 4.059291 1.079695 2.130140 3.473717 13 H 4.213529 3.403265 2.115364 1.093193 2.165623 14 H 4.875472 2.115363 3.403264 2.165622 1.093193 15 H 2.356668 2.770369 1.082228 2.135897 2.785686 16 H 3.325588 1.082228 2.770371 2.785687 2.135896 11 12 13 14 15 11 H 0.000000 12 H 5.135563 0.000000 13 H 4.292196 2.486134 0.000000 14 H 2.486133 4.292194 2.383785 0.000000 15 H 3.802753 1.805193 3.099618 3.848036 0.000000 16 H 1.805193 3.802757 3.848038 3.099618 2.181304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674086 3.1301797 2.0989303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9383192138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802530631301E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007979091 -0.000042269 -0.002809027 2 1 0.000631765 0.000007800 -0.000226380 3 1 0.000513499 0.000005308 -0.000159285 4 6 0.007980047 0.000046456 -0.002809527 5 1 0.000513614 -0.000005023 -0.000159349 6 1 0.000631896 -0.000007481 -0.000226449 7 6 -0.006373833 0.001696450 0.002466227 8 6 -0.006374669 -0.001699858 0.002467170 9 6 -0.001375627 -0.000125321 0.000304864 10 6 -0.001375828 0.000124652 0.000305087 11 1 -0.000955572 0.000135106 0.000354068 12 1 -0.000955679 -0.000135595 0.000354157 13 1 -0.000069262 0.000061260 -0.000053000 14 1 -0.000069370 -0.000061266 -0.000052881 15 1 -0.000350064 -0.000238663 0.000122222 16 1 -0.000350007 0.000238445 0.000122104 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980047 RMS 0.002283733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.65803 # 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 1.752722 0.664951 -0.352307 2 1 0 2.114587 1.262616 0.472609 3 1 0 1.404819 1.257913 -1.187729 4 6 0 1.753058 -0.664176 -0.352256 5 1 0 1.405458 -1.257379 -1.187635 6 1 0 2.115228 -1.261595 0.472705 7 6 0 -0.591759 1.494398 0.606877 8 6 0 -0.591005 -1.494627 0.606919 9 6 0 -1.253232 -0.733576 -0.271302 10 6 0 -1.253593 0.732988 -0.271329 11 1 0 -0.559374 2.572032 0.548015 12 1 0 -0.558085 -2.572247 0.548095 13 1 0 -1.814778 -1.190732 -1.090600 14 1 0 -1.815348 1.189837 -1.090655 15 1 0 -0.051675 -1.096873 1.456431 16 1 0 -0.052243 1.096942 1.456410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805690 0.000000 4 C 1.329127 2.126883 2.124551 0.000000 5 H 2.124551 3.099943 2.515292 1.081930 0.000000 6 H 2.126883 2.524211 3.099943 1.081035 1.805690 7 C 2.665448 2.719571 2.694970 3.328295 3.844662 8 C 3.328205 3.865315 3.844549 2.665389 2.694917 9 C 3.316353 3.985021 3.445447 3.008181 2.860536 10 C 3.008174 3.489783 2.860504 3.316408 3.445537 11 H 3.129429 2.978309 2.932195 4.078097 4.640844 12 H 4.077990 4.674938 4.640711 3.129336 2.932087 13 H 4.088483 4.889013 4.046122 3.681286 3.222387 14 H 3.681275 4.230069 3.222348 4.088535 4.046215 15 H 3.103450 3.350789 3.828574 2.591454 3.023257 16 H 2.591519 2.385469 3.023311 3.103534 3.828667 6 7 8 9 10 6 H 0.000000 7 C 3.865395 0.000000 8 C 2.719561 2.989026 0.000000 9 C 3.489824 2.484475 1.337541 0.000000 10 C 3.985084 1.337541 2.484474 1.466565 0.000000 11 H 4.675025 1.079726 4.067209 3.475596 2.129635 12 H 2.978270 4.067210 1.079726 2.129636 3.475596 13 H 4.230117 3.403988 2.114603 1.093424 2.164910 14 H 4.889073 2.114602 3.403986 2.164910 1.093424 15 H 2.385438 2.779950 1.082015 2.135600 2.788934 16 H 3.350866 1.082014 2.779952 2.788936 2.135600 11 12 13 14 15 11 H 0.000000 12 H 5.144279 0.000000 13 H 4.291794 2.484588 0.000000 14 H 2.484588 4.291793 2.380569 0.000000 15 H 3.813639 1.805063 3.099147 3.850615 0.000000 16 H 1.805063 3.813642 3.850616 3.099147 2.193816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510184 3.0765306 2.0732146 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6076674238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790431988297E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007035805 -0.000026445 -0.002424444 2 1 0.000580749 0.000005112 -0.000202460 3 1 0.000462720 0.000003455 -0.000140994 4 6 0.007036464 0.000030106 -0.002424799 5 1 0.000462802 -0.000003203 -0.000141041 6 1 0.000580843 -0.000004820 -0.000202509 7 6 -0.005509183 0.001311520 0.002096997 8 6 -0.005509849 -0.001314427 0.002097711 9 6 -0.001371033 -0.000091692 0.000300820 10 6 -0.001371155 0.000091011 0.000300970 11 1 -0.000799987 0.000097766 0.000290421 12 1 -0.000800075 -0.000098171 0.000290486 13 1 -0.000064449 0.000048932 -0.000045114 14 1 -0.000064526 -0.000048943 -0.000045028 15 1 -0.000334588 -0.000192276 0.000124541 16 1 -0.000334539 0.000192076 0.000124445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036464 RMS 0.001993348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.91937 # 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 1.771642 0.664824 -0.358737 2 1 0 2.133183 1.262742 0.466072 3 1 0 1.419493 1.258092 -1.192109 4 6 0 1.771979 -0.664040 -0.358687 5 1 0 1.420134 -1.257549 -1.192016 6 1 0 2.133826 -1.261712 0.466166 7 6 0 -0.606366 1.497653 0.612475 8 6 0 -0.605613 -1.497889 0.612519 9 6 0 -1.257175 -0.733764 -0.270510 10 6 0 -1.257536 0.733174 -0.270537 11 1 0 -0.584032 2.575751 0.556922 12 1 0 -0.582746 -2.575978 0.557003 13 1 0 -1.816969 -1.189283 -1.092196 14 1 0 -1.817540 1.188387 -1.092249 15 1 0 -0.062506 -1.102566 1.460517 16 1 0 -0.063072 1.102629 1.460493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805253 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126778 2.524454 3.099929 1.080984 1.805254 7 C 2.700329 2.753497 2.723603 3.357469 3.867044 8 C 3.357381 3.891470 3.866933 2.700276 2.723557 9 C 3.337299 4.002889 3.461414 3.031240 2.879498 10 C 3.031232 3.509988 2.879464 3.337355 3.461506 11 H 3.168481 3.019190 2.968071 4.109182 4.665796 12 H 4.109078 4.703223 4.665667 3.168395 2.967971 13 H 4.105338 4.903501 4.058855 3.700603 3.239361 14 H 3.700593 4.247601 3.239323 4.105393 4.058952 15 H 3.130088 3.377078 3.847785 2.620523 3.042724 16 H 2.620581 2.416205 3.042772 3.130167 3.847876 6 7 8 9 10 6 H 0.000000 7 C 3.891549 0.000000 8 C 2.753493 2.995542 0.000000 9 C 3.510030 2.486451 1.337221 0.000000 10 C 4.002954 1.337221 2.486450 1.466938 0.000000 11 H 4.703309 1.079760 4.074076 3.477162 2.129175 12 H 3.019157 4.074077 1.079760 2.129175 3.477162 13 H 4.247649 3.404569 2.113924 1.093633 2.164239 14 H 4.903564 2.113924 3.404568 2.164238 1.093633 15 H 2.416182 2.788565 1.081825 2.135347 2.791879 16 H 3.377152 1.081825 2.788567 2.791880 2.135346 11 12 13 14 15 11 H 0.000000 12 H 5.151729 0.000000 13 H 4.291294 2.483161 0.000000 14 H 2.483160 4.291293 2.377670 0.000000 15 H 3.823414 1.804973 3.098710 3.852950 0.000000 16 H 1.804973 3.823415 3.852951 3.098710 2.205196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363306 3.0231804 2.0477240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2801645079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779901979781E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006176849 -0.000015575 -0.002077681 2 1 0.000528571 0.000003150 -0.000179444 3 1 0.000412744 0.000002084 -0.000122589 4 6 0.006177293 0.000018765 -0.002077927 5 1 0.000412799 -0.000001863 -0.000122623 6 1 0.000528635 -0.000002885 -0.000179478 7 6 -0.004727669 0.000979705 0.001770447 8 6 -0.004728214 -0.000982171 0.001770982 9 6 -0.001356393 -0.000067065 0.000288988 10 6 -0.001356457 0.000066384 0.000289083 11 1 -0.000658905 0.000068323 0.000235709 12 1 -0.000658981 -0.000068655 0.000235758 13 1 -0.000060382 0.000037758 -0.000038031 14 1 -0.000060436 -0.000037773 -0.000037970 15 1 -0.000314748 -0.000148600 0.000122426 16 1 -0.000314707 0.000148418 0.000122351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177293 RMS 0.001731893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.18070 # 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 1.790782 0.664719 -0.365075 2 1 0 2.152632 1.262821 0.459413 3 1 0 1.434520 1.258246 -1.196470 4 6 0 1.791120 -0.663926 -0.365026 5 1 0 1.435164 -1.257695 -1.196378 6 1 0 2.153277 -1.261781 0.459507 7 6 0 -0.620782 1.500408 0.617925 8 6 0 -0.620031 -1.500652 0.617971 9 6 0 -1.261657 -0.733913 -0.269643 10 6 0 -1.262017 0.733320 -0.269670 11 1 0 -0.607312 2.578832 0.565249 12 1 0 -0.606028 -2.579071 0.565333 13 1 0 -1.819363 -1.188021 -1.093771 14 1 0 -1.819936 1.187124 -1.093821 15 1 0 -0.074194 -1.107544 1.465034 16 1 0 -0.074759 1.107600 1.465007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804897 0.000000 4 C 1.328645 2.126674 2.124431 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126674 2.524602 3.099904 1.080945 1.804898 7 C 2.735014 2.788081 2.752260 3.386415 3.889182 8 C 3.386330 3.917854 3.889073 2.734967 2.752219 9 C 3.358967 4.021919 3.478085 3.055068 2.899314 10 C 3.055059 3.531538 2.899279 3.359023 3.478177 11 H 3.206273 3.059474 3.002779 4.139247 4.689774 12 H 4.139146 4.730915 4.689647 3.206192 3.002686 13 H 4.122716 4.918918 4.072164 3.720394 3.256889 14 H 3.720384 4.266095 3.256851 4.122773 4.072264 15 H 3.157270 3.404212 3.867400 2.650531 3.063302 16 H 2.650583 2.448792 3.063344 3.157346 3.867487 6 7 8 9 10 6 H 0.000000 7 C 3.917932 0.000000 8 C 2.788083 3.001061 0.000000 9 C 3.531582 2.488109 1.336949 0.000000 10 C 4.021985 1.336948 2.488109 1.467233 0.000000 11 H 4.730998 1.079793 4.079844 3.478432 2.128765 12 H 3.059447 4.079845 1.079793 2.128765 3.478431 13 H 4.266143 3.405018 2.113337 1.093818 2.163638 14 H 4.918982 2.113337 3.405018 2.163637 1.093818 15 H 2.448775 2.796027 1.081660 2.135128 2.794441 16 H 3.404283 1.081660 2.796028 2.794442 2.135128 11 12 13 14 15 11 H 0.000000 12 H 5.157902 0.000000 13 H 4.290756 2.481900 0.000000 14 H 2.481899 4.290756 2.375145 0.000000 15 H 3.831865 1.804910 3.098318 3.854978 0.000000 16 H 1.804910 3.831867 3.854979 3.098318 2.215144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234108 2.9701646 2.0224762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563793882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770781312753E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005399533 -0.000008192 -0.001767558 2 1 0.000476902 0.000001750 -0.000157829 3 1 0.000364823 0.000001060 -0.000104735 4 6 0.005399820 0.000010964 -0.001767723 5 1 0.000364860 -0.000000867 -0.000104760 6 1 0.000476945 -0.000001512 -0.000157852 7 6 -0.004028355 0.000700646 0.001484144 8 6 -0.004028812 -0.000702730 0.001484542 9 6 -0.001329224 -0.000048861 0.000270733 10 6 -0.001329244 0.000048191 0.000270789 11 1 -0.000534939 0.000045754 0.000190012 12 1 -0.000535002 -0.000046021 0.000190048 13 1 -0.000057521 0.000027933 -0.000031268 14 1 -0.000057557 -0.000027951 -0.000031226 15 1 -0.000291133 -0.000109299 0.000116371 16 1 -0.000291096 0.000109135 0.000116313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399820 RMS 0.001498401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.44202 # 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 1.810143 0.664633 -0.371304 2 1 0 2.172894 1.262862 0.452659 3 1 0 1.449834 1.258380 -1.200758 4 6 0 1.810482 -0.663829 -0.371256 5 1 0 1.450479 -1.257821 -1.200667 6 1 0 2.173540 -1.261812 0.452751 7 6 0 -0.634973 1.502641 0.623214 8 6 0 -0.634223 -1.502893 0.623261 9 6 0 -1.266716 -0.734029 -0.268710 10 6 0 -1.267076 0.733435 -0.268736 11 1 0 -0.629094 2.581283 0.573031 12 1 0 -0.627812 -2.581533 0.573116 13 1 0 -1.822040 -1.186970 -1.095291 14 1 0 -1.822615 1.186072 -1.095340 15 1 0 -0.086631 -1.111685 1.469892 16 1 0 -0.087195 1.111734 1.469863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516201 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804612 7 C 2.769461 2.823242 2.780819 3.415086 3.910985 8 C 3.415004 3.944415 3.910878 2.769418 2.780783 9 C 3.381396 4.042136 3.495433 3.079706 2.919940 10 C 3.079696 3.554448 2.919903 3.381453 3.495526 11 H 3.242714 3.099010 3.036173 4.168209 4.712680 12 H 4.168111 4.757924 4.712555 3.242639 3.036085 13 H 4.140693 4.935314 4.086077 3.740738 3.274981 14 H 3.740729 4.285590 3.274945 4.140752 4.086178 15 H 3.184817 3.432009 3.887197 2.681313 3.084793 16 H 2.681359 2.483051 3.084831 3.184889 3.887282 6 7 8 9 10 6 H 0.000000 7 C 3.944490 0.000000 8 C 2.823248 3.005534 0.000000 9 C 3.554493 2.489442 1.336716 0.000000 10 C 4.042201 1.336716 2.489442 1.467464 0.000000 11 H 4.758004 1.079825 4.084488 3.479423 2.128412 12 H 3.098988 4.084488 1.079825 2.128412 3.479423 13 H 4.285638 3.405349 2.112850 1.093973 2.163130 14 H 4.935380 2.112850 3.405348 2.163130 1.093973 15 H 2.483040 2.802185 1.081520 2.134938 2.796559 16 H 3.432078 1.081520 2.802186 2.796560 2.134938 11 12 13 14 15 11 H 0.000000 12 H 5.162817 0.000000 13 H 4.290240 2.480841 0.000000 14 H 2.480840 4.290239 2.373043 0.000000 15 H 3.838833 1.804865 3.097979 3.856649 0.000000 16 H 1.804865 3.838834 3.856650 3.097979 2.223418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123033 2.9175452 1.9974913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368921591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762914196858E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004700582 -0.000003234 -0.001492592 2 1 0.000427068 0.000000762 -0.000137967 3 1 0.000319754 0.000000277 -0.000087863 4 6 0.004700762 0.000005635 -0.001492700 5 1 0.000319776 -0.000000109 -0.000087880 6 1 0.000427095 -0.000000548 -0.000137982 7 6 -0.003409385 0.000473518 0.001235043 8 6 -0.003409780 -0.000475271 0.001235338 9 6 -0.001288178 -0.000035293 0.000248136 10 6 -0.001288171 0.000034643 0.000248167 11 1 -0.000429217 0.000028906 0.000152749 12 1 -0.000429271 -0.000029120 0.000152776 13 1 -0.000055999 0.000019622 -0.000024625 14 1 -0.000056022 -0.000019642 -0.000024597 15 1 -0.000264523 -0.000075633 0.000107020 16 1 -0.000264490 0.000075488 0.000106976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700762 RMS 0.001291537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400269 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.70335 # 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 1.829718 0.664561 -0.377402 2 1 0 2.193936 1.262872 0.445829 3 1 0 1.465360 1.258497 -1.204919 4 6 0 1.830058 -0.663748 -0.377353 5 1 0 1.466006 -1.257931 -1.204828 6 1 0 2.194583 -1.261812 0.445921 7 6 0 -0.648903 1.504346 0.628323 8 6 0 -0.648155 -1.504605 0.628371 9 6 0 -1.272379 -0.734121 -0.267719 10 6 0 -1.272740 0.733523 -0.267745 11 1 0 -0.649338 2.583131 0.580319 12 1 0 -0.648058 -2.583391 0.580406 13 1 0 -1.825105 -1.186146 -1.096706 14 1 0 -1.825680 1.185247 -1.096753 15 1 0 -0.099660 -1.114915 1.474970 16 1 0 -0.100222 1.114957 1.474940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081804 1.804386 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516428 1.081804 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804386 7 C 2.803619 2.858906 2.809150 3.443437 3.932359 8 C 3.443357 3.971112 3.932255 2.803580 2.809118 9 C 3.404607 4.063554 3.513416 3.105171 2.941310 10 C 3.105161 3.578720 2.941273 3.404663 3.513508 11 H 3.277782 3.137734 3.068171 4.196041 4.734467 12 H 4.195946 4.784222 4.734345 3.277712 3.068089 13 H 4.159356 4.952756 4.100628 3.761726 3.293668 14 H 3.761717 4.306147 3.293632 4.159415 4.100731 15 H 3.212525 3.460286 3.906940 2.712649 3.106941 16 H 2.712691 2.518751 3.106974 3.212594 3.907021 6 7 8 9 10 6 H 0.000000 7 C 3.971185 0.000000 8 C 2.858915 3.008951 0.000000 9 C 3.578766 2.490451 1.336517 0.000000 10 C 4.063620 1.336517 2.490451 1.467644 0.000000 11 H 4.784300 1.079852 4.088018 3.480159 2.128119 12 H 3.137717 4.088018 1.079852 2.128119 3.480159 13 H 4.306194 3.405572 2.112467 1.094099 2.162733 14 H 4.952823 2.112467 3.405572 2.162733 1.094099 15 H 2.518744 2.806957 1.081404 2.134769 2.798195 16 H 3.460352 1.081404 2.806958 2.798196 2.134769 11 12 13 14 15 11 H 0.000000 12 H 5.166522 0.000000 13 H 4.289789 2.480007 0.000000 14 H 2.480006 4.289789 2.371393 0.000000 15 H 3.844228 1.804829 3.097701 3.857934 0.000000 16 H 1.804829 3.844228 3.857934 3.097701 2.229872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030149 2.8654074 1.9727858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222270344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756152087519E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004076224 0.000000086 -0.001250985 2 1 0.000380081 0.000000055 -0.000120099 3 1 0.000277973 -0.000000352 -0.000072205 4 6 0.004076328 0.000001988 -0.001251052 5 1 0.000277985 0.000000497 -0.000072216 6 1 0.000380096 0.000000134 -0.000120109 7 6 -0.002867712 0.000296440 0.001019621 8 6 -0.002868058 -0.000297907 0.001019838 9 6 -0.001233364 -0.000025117 0.000223692 10 6 -0.001233338 0.000024496 0.000223704 11 1 -0.000341509 0.000016690 0.000122809 12 1 -0.000341555 -0.000016860 0.000122828 13 1 -0.000055659 0.000012916 -0.000018138 14 1 -0.000055673 -0.000012938 -0.000018121 15 1 -0.000235925 -0.000048365 0.000095232 16 1 -0.000235894 0.000048238 0.000095199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076328 RMS 0.001109614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.96467 # 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 1.849492 0.664501 -0.383342 2 1 0 2.215738 1.262859 0.438940 3 1 0 1.481011 1.258601 -1.208889 4 6 0 1.849833 -0.663678 -0.383295 5 1 0 1.481657 -1.258026 -1.208799 6 1 0 2.216385 -1.261788 0.439031 7 6 0 -0.662540 1.505541 0.633228 8 6 0 -0.661794 -1.505806 0.633277 9 6 0 -1.278660 -0.734192 -0.266676 10 6 0 -1.279020 0.733591 -0.266702 11 1 0 -0.668085 2.584419 0.587166 12 1 0 -0.666808 -2.584689 0.587254 13 1 0 -1.828679 -1.185549 -1.097948 14 1 0 -1.829256 1.184649 -1.097994 15 1 0 -0.113082 -1.117223 1.480126 16 1 0 -0.113643 1.117258 1.480094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804212 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126382 2.524647 3.099803 1.080887 1.804213 7 C 2.837440 2.895017 2.837109 3.471432 3.953219 8 C 3.471355 3.997932 3.953117 2.837405 2.837080 9 C 3.428599 4.086186 3.531964 3.131459 2.963334 10 C 3.131448 3.604356 2.963296 3.428655 3.532056 11 H 3.311520 3.175677 3.098745 4.222776 4.755130 12 H 4.222684 4.809853 4.755011 3.311454 3.098668 13 H 4.178791 4.971321 4.115851 3.783455 3.312985 14 H 3.783446 4.327846 3.312949 4.178851 4.115954 15 H 3.240179 3.488877 3.926382 2.744281 3.129431 16 H 2.744318 2.555624 3.129462 3.240244 3.926461 6 7 8 9 10 6 H 0.000000 7 C 3.998003 0.000000 8 C 2.895029 3.011347 0.000000 9 C 3.604403 2.491151 1.336349 0.000000 10 C 4.086252 1.336349 2.491151 1.467783 0.000000 11 H 4.809930 1.079875 4.090490 3.480665 2.127885 12 H 3.175664 4.090490 1.079875 2.127886 3.480664 13 H 4.327894 3.405704 2.112186 1.094193 2.162451 14 H 4.971389 2.112185 3.405703 2.162451 1.094193 15 H 2.555621 2.810343 1.081311 2.134619 2.799345 16 H 3.488940 1.081311 2.810344 2.799345 2.134619 11 12 13 14 15 11 H 0.000000 12 H 5.169108 0.000000 13 H 4.289435 2.479403 0.000000 14 H 2.479403 4.289435 2.370198 0.000000 15 H 3.848059 1.804796 3.097484 3.858830 0.000000 16 H 1.804796 3.848060 3.858830 3.097484 2.234481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954999 2.8138527 1.9483667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127680281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750356672287E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003522157 0.000002346 -0.001040595 2 1 0.000336657 -0.000000483 -0.000104375 3 1 0.000239651 -0.000000897 -0.000057829 4 6 0.003522209 -0.000000561 -0.001040633 5 1 0.000239657 0.000001021 -0.000057836 6 1 0.000336665 0.000000651 -0.000104380 7 6 -0.002398904 0.000165961 0.000834099 8 6 -0.002399208 -0.000167184 0.000834257 9 6 -0.001166353 -0.000017463 0.000199839 10 6 -0.001166315 0.000016877 0.000199840 11 1 -0.000270468 0.000008178 0.000098785 12 1 -0.000270507 -0.000008312 0.000098800 13 1 -0.000056137 0.000007804 -0.000011995 14 1 -0.000056145 -0.000007827 -0.000011984 15 1 -0.000206494 -0.000027696 0.000082016 16 1 -0.000206465 0.000027585 0.000081992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522209 RMS 0.000950653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.22600 # 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 1.869449 0.664451 -0.389101 2 1 0 2.238302 1.262830 0.431994 3 1 0 1.496679 1.258691 -1.212601 4 6 0 1.869789 -0.663617 -0.389053 5 1 0 1.497325 -1.258108 -1.212511 6 1 0 2.238950 -1.261748 0.432084 7 6 0 -0.675857 1.506273 0.637899 8 6 0 -0.675113 -1.506546 0.637949 9 6 0 -1.285556 -0.734247 -0.265577 10 6 0 -1.285916 0.733643 -0.265604 11 1 0 -0.685441 2.585216 0.593607 12 1 0 -0.684166 -2.585494 0.593696 13 1 0 -1.832895 -1.185164 -1.098942 14 1 0 -1.833472 1.184262 -1.098987 15 1 0 -0.126676 -1.118669 1.485207 16 1 0 -0.127234 1.118696 1.485173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804082 0.000000 4 C 1.328068 2.126292 2.124315 0.000000 5 H 2.124315 3.099769 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804082 7 C 2.870884 2.931550 2.864535 3.499053 3.973480 8 C 3.498979 4.024903 3.973380 2.870852 2.864509 9 C 3.453356 4.110048 3.550984 3.158550 2.985890 10 C 3.158538 3.631362 2.985852 3.453411 3.551075 11 H 3.344027 3.212957 3.127891 4.248499 4.774690 12 H 4.248410 4.834932 4.774574 3.343964 3.127817 13 H 4.199084 4.991101 4.131757 3.806025 3.332955 14 H 3.806017 4.350795 3.332919 4.199144 4.131860 15 H 3.267577 3.517658 3.945287 2.775932 3.151905 16 H 2.775966 2.593400 3.151932 3.267640 3.945363 6 7 8 9 10 6 H 0.000000 7 C 4.024972 0.000000 8 C 2.931564 3.012819 0.000000 9 C 3.631409 2.491573 1.336206 0.000000 10 C 4.110113 1.336206 2.491573 1.467890 0.000000 11 H 4.835006 1.079894 4.092015 3.480973 2.127707 12 H 3.212948 4.092015 1.079894 2.127707 3.480973 13 H 4.350843 3.405758 2.111998 1.094259 2.162281 14 H 4.991168 2.111998 3.405758 2.162281 1.094259 15 H 2.593400 2.812446 1.081239 2.134485 2.800042 16 H 3.517717 1.081239 2.812446 2.800042 2.134485 11 12 13 14 15 11 H 0.000000 12 H 5.170710 0.000000 13 H 4.289189 2.479017 0.000000 14 H 2.479017 4.289189 2.369426 0.000000 15 H 3.850445 1.804762 3.097326 3.859365 0.000000 16 H 1.804762 3.850446 3.859366 3.097326 2.237365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896525 2.7629890 1.9242261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086899763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745401847477E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033537 0.000003975 -0.000858956 2 1 0.000297230 -0.000000955 -0.000090873 3 1 0.000204786 -0.000001425 -0.000044671 4 6 0.003033559 -0.000002442 -0.000858975 5 1 0.000204787 0.000001531 -0.000044674 6 1 0.000297232 0.000001103 -0.000090876 7 6 -0.001997193 0.000076807 0.000674772 8 6 -0.001997457 -0.000077824 0.000674886 9 6 -0.001089894 -0.000011711 0.000178458 10 6 -0.001089849 0.000011165 0.000178451 11 1 -0.000213993 0.000002612 0.000079264 12 1 -0.000214027 -0.000002718 0.000079275 13 1 -0.000056983 0.000004170 -0.000006425 14 1 -0.000056987 -0.000004194 -0.000006418 15 1 -0.000177387 -0.000013259 0.000068390 16 1 -0.000177361 0.000013165 0.000068372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033559 RMS 0.000812480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.48732 # 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 1.889568 0.664409 -0.394651 2 1 0 2.261664 1.262790 0.424980 3 1 0 1.512233 1.258771 -1.215969 4 6 0 1.889909 -0.663565 -0.394604 5 1 0 1.512880 -1.258179 -1.215879 6 1 0 2.262312 -1.261696 0.425071 7 6 0 -0.688835 1.506620 0.642298 8 6 0 -0.688092 -1.506899 0.642349 9 6 0 -1.293057 -0.734290 -0.264413 10 6 0 -1.293416 0.733682 -0.264439 11 1 0 -0.701554 2.585610 0.599645 12 1 0 -0.700282 -2.585896 0.599734 13 1 0 -1.837883 -1.184960 -1.099610 14 1 0 -1.838460 1.184055 -1.099655 15 1 0 -0.140210 -1.119379 1.490059 16 1 0 -0.140767 1.119399 1.490024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081762 1.803989 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.124301 3.099739 2.516950 1.081762 0.000000 6 H 2.126208 2.524485 3.099739 1.080884 1.803989 7 C 2.903919 2.968522 2.891243 3.526300 3.993054 8 C 3.526228 4.052096 3.992957 2.903889 2.891219 9 C 3.478854 4.135170 3.570350 3.186412 3.008824 10 C 3.186400 3.659760 3.008786 3.478908 3.570440 11 H 3.375434 3.249772 3.155599 4.273330 4.793178 12 H 4.273244 4.859634 4.793064 3.375374 3.155529 13 H 4.220311 5.012199 4.148329 3.829533 3.353579 14 H 3.829524 4.375126 3.353543 4.220371 4.148432 15 H 3.294546 3.546564 3.963426 2.807330 3.173967 16 H 2.807361 2.631834 3.173992 3.294606 3.963500 6 7 8 9 10 6 H 0.000000 7 C 4.052163 0.000000 8 C 2.968538 3.013519 0.000000 9 C 3.659807 2.491764 1.336085 0.000000 10 C 4.135234 1.336085 2.491764 1.467973 0.000000 11 H 4.859705 1.079907 4.092754 3.481122 2.127576 12 H 3.249765 4.092754 1.079907 2.127576 3.481121 13 H 4.375173 3.405754 2.111892 1.094300 2.162208 14 H 5.012266 2.111891 3.405753 2.162208 1.094300 15 H 2.631837 2.813460 1.081184 2.134366 2.800354 16 H 3.546621 1.081183 2.813460 2.800354 2.134366 11 12 13 14 15 11 H 0.000000 12 H 5.171506 0.000000 13 H 4.289045 2.478817 0.000000 14 H 2.478816 4.289045 2.369015 0.000000 15 H 3.851608 1.804724 3.097221 3.859595 0.000000 16 H 1.804724 3.851608 3.859596 3.097221 2.238778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853113 2.7129221 1.9003406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099399740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741174552478E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002605125 0.000005305 -0.000703348 2 1 0.000261947 -0.000001457 -0.000079631 3 1 0.000173260 -0.000002010 -0.000032554 4 6 0.002605127 -0.000003991 -0.000703354 5 1 0.000173259 0.000002100 -0.000032556 6 1 0.000261947 0.000001587 -0.000079633 7 6 -0.001655796 0.000022001 0.000538333 8 6 -0.001656022 -0.000022844 0.000538417 9 6 -0.001007417 -0.000007361 0.000160490 10 6 -0.001007369 0.000006860 0.000160480 11 1 -0.000169641 -0.000000643 0.000063070 12 1 -0.000169671 0.000000559 0.000063079 13 1 -0.000057782 0.000001803 -0.000001602 14 1 -0.000057783 -0.000001828 -0.000001599 15 1 -0.000149603 -0.000004208 0.000055210 16 1 -0.000149580 0.000004129 0.000055198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605127 RMS 0.000692881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260904 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.74865 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909833 0.664374 -0.399965 2 1 0 2.285898 1.262743 0.417869 3 1 0 1.527508 1.258839 -1.218891 4 6 0 1.910174 -0.663520 -0.399918 5 1 0 1.528155 -1.258240 -1.218801 6 1 0 2.286546 -1.261637 0.417960 7 6 0 -0.701457 1.506677 0.646380 8 6 0 -0.700716 -1.506962 0.646432 9 6 0 -1.301148 -0.734324 -0.263163 10 6 0 -1.301507 0.733712 -0.263189 11 1 0 -0.716588 2.585704 0.605246 12 1 0 -0.715318 -2.585998 0.605335 13 1 0 -1.843767 -1.184893 -1.099878 14 1 0 -1.844344 1.183986 -1.099922 15 1 0 -0.153461 -1.119531 1.494535 16 1 0 -0.154015 1.119544 1.494500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327893 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517079 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080890 1.803928 7 C 2.936520 3.005995 2.917009 3.553183 4.011836 8 C 3.553113 4.079628 4.011741 2.936493 2.916988 9 C 3.505063 4.161608 3.589904 3.215012 3.031944 10 C 3.215000 3.689605 3.031905 3.505117 3.589993 11 H 3.405884 3.286375 3.181825 4.297405 4.810605 12 H 4.297321 4.884184 4.810493 3.405828 3.181758 13 H 4.242545 5.034741 4.165512 3.854069 3.374816 14 H 3.854061 4.400999 3.374780 4.242604 4.165615 15 H 3.320939 3.575600 3.980576 2.838219 3.195194 16 H 2.838248 2.670733 3.195217 3.320996 3.980647 6 7 8 9 10 6 H 0.000000 7 C 4.079693 0.000000 8 C 3.006013 3.013639 0.000000 9 C 3.689652 2.491783 1.335983 0.000000 10 C 4.161671 1.335983 2.491782 1.468036 0.000000 11 H 4.884252 1.079917 4.092904 3.481153 2.127483 12 H 3.286370 4.092904 1.079917 2.127483 3.481153 13 H 4.401046 3.405707 2.111846 1.094322 2.162208 14 H 5.034808 2.111846 3.405707 2.162207 1.094322 15 H 2.670738 2.813651 1.081143 2.134262 2.800378 16 H 3.575654 1.081143 2.813652 2.800378 2.134261 11 12 13 14 15 11 H 0.000000 12 H 5.171702 0.000000 13 H 4.288984 2.478759 0.000000 14 H 2.478758 4.288984 2.368879 0.000000 15 H 3.851846 1.804684 3.097158 3.859597 0.000000 16 H 1.804684 3.851846 3.859597 3.097158 2.239076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822795 2.6637495 1.8766765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162975624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000218 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737574548710E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002231398 0.000006611 -0.000570918 2 1 0.000230747 -0.000002101 -0.000070690 3 1 0.000144937 -0.000002744 -0.000021212 4 6 0.002231395 -0.000005487 -0.000570919 5 1 0.000144934 0.000002819 -0.000021212 6 1 0.000230745 0.000002216 -0.000070690 7 6 -0.001367407 -0.000006581 0.000422015 8 6 -0.001367598 0.000005884 0.000422076 9 6 -0.000922492 -0.000004063 0.000145916 10 6 -0.000922443 0.000003606 0.000145904 11 1 -0.000134986 -0.000002173 0.000049404 12 1 -0.000135012 0.000002106 0.000049411 13 1 -0.000058234 0.000000432 0.000002386 14 1 -0.000058232 -0.000000458 0.000002387 15 1 -0.000123885 0.000000635 0.000043074 16 1 -0.000123868 -0.000000701 0.000043067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231398 RMS 0.000589723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393352 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 6.00997 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930225 0.664344 -0.405014 2 1 0 2.311129 1.262694 0.410607 3 1 0 1.542296 1.258897 -1.221237 4 6 0 1.930565 -0.663480 -0.404966 5 1 0 1.542942 -1.258290 -1.221147 6 1 0 2.311777 -1.261575 0.410698 7 6 0 -0.713706 1.506546 0.650097 8 6 0 -0.712967 -1.506837 0.650149 9 6 0 -1.309814 -0.734350 -0.261802 10 6 0 -1.310173 0.733734 -0.261829 11 1 0 -0.730698 2.585605 0.610348 12 1 0 -0.729431 -2.585906 0.610438 13 1 0 -1.850666 -1.184918 -1.099675 14 1 0 -1.851242 1.184008 -1.099719 15 1 0 -0.166215 -1.119323 1.498501 16 1 0 -0.166768 1.119329 1.498465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517187 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 2.968658 3.044084 2.941558 3.579712 4.029681 8 C 3.579645 4.107656 4.029588 2.968633 2.941538 9 C 3.531955 4.189457 3.609443 3.244315 3.055008 10 C 3.244302 3.720994 3.054969 3.532008 3.609531 11 H 3.435507 3.323056 3.206455 4.320849 4.826939 12 H 4.320768 4.908834 4.826830 3.435455 3.206392 13 H 4.265848 5.058882 4.183204 3.879720 3.396573 14 H 3.879711 4.428612 3.396538 4.265906 4.183305 15 H 3.346625 3.604823 3.996488 2.868357 3.215123 16 H 2.868383 2.709974 3.215145 3.346680 3.996557 6 7 8 9 10 6 H 0.000000 7 C 4.107718 0.000000 8 C 3.044103 3.013383 0.000000 9 C 3.721041 2.491690 1.335896 0.000000 10 C 4.189519 1.335896 2.491690 1.468084 0.000000 11 H 4.908900 1.079925 4.092674 3.481109 2.127418 12 H 3.323055 4.092674 1.079925 2.127418 3.481109 13 H 4.428660 3.405636 2.111841 1.094332 2.162254 14 H 5.058948 2.111841 3.405635 2.162254 1.094332 15 H 2.709981 2.813312 1.081113 2.134172 2.800218 16 H 3.604875 1.081113 2.813312 2.800218 2.134172 11 12 13 14 15 11 H 0.000000 12 H 5.171511 0.000000 13 H 4.288979 2.478794 0.000000 14 H 2.478794 4.288979 2.368926 0.000000 15 H 3.851486 1.804642 3.097127 3.859455 0.000000 16 H 1.804642 3.851487 3.859455 3.097127 2.238653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803574 2.6155603 1.8531995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275103751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734513442705E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906855 0.000008172 -0.000458824 2 1 0.000203365 -0.000003033 -0.000064149 3 1 0.000119695 -0.000003755 -0.000010268 4 6 0.001906848 -0.000007213 -0.000458820 5 1 0.000119691 0.000003817 -0.000010267 6 1 0.000203362 0.000003133 -0.000064148 7 6 -0.001124770 -0.000017301 0.000323558 8 6 -0.001124926 0.000016727 0.000323602 9 6 -0.000838358 -0.000001573 0.000133997 10 6 -0.000838309 0.000001159 0.000133984 11 1 -0.000107856 -0.000002535 0.000037822 12 1 -0.000107876 0.000002482 0.000037827 13 1 -0.000058176 -0.000000235 0.000005562 14 1 -0.000058173 0.000000209 0.000005562 15 1 -0.000100693 0.000002566 0.000032284 16 1 -0.000100679 -0.000002619 0.000032278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906855 RMS 0.000501053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828369 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.27129 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950719 0.664319 -0.409763 2 1 0 2.337534 1.262644 0.403110 3 1 0 1.556329 1.258944 -1.222841 4 6 0 1.951060 -0.663445 -0.409715 5 1 0 1.556975 -1.258330 -1.222751 6 1 0 2.338181 -1.261513 0.403201 7 6 0 -0.725560 1.506321 0.653395 8 6 0 -0.724822 -1.506619 0.653447 9 6 0 -1.319046 -0.734371 -0.260309 10 6 0 -1.319404 0.733750 -0.260336 11 1 0 -0.744010 2.585407 0.614879 12 1 0 -0.742745 -2.585715 0.614970 13 1 0 -1.858690 -1.184990 -1.098935 14 1 0 -1.859266 1.184076 -1.098979 15 1 0 -0.178270 -1.118938 1.501825 16 1 0 -0.178821 1.118937 1.501788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081766 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517273 1.081766 0.000000 6 H 2.125998 2.524157 3.099679 1.080917 1.803888 7 C 3.000290 3.082947 2.964536 3.605881 4.046379 8 C 3.605816 4.136365 4.046288 3.000267 2.964518 9 C 3.559500 4.218859 3.628713 3.274286 3.077714 10 C 3.274272 3.754076 3.077676 3.559551 3.628799 11 H 3.464395 3.360127 3.229284 4.343757 4.842079 12 H 4.343679 4.933850 4.841972 3.464345 3.229223 13 H 4.290280 5.084816 4.201253 3.906562 3.418696 14 H 3.906553 4.458203 3.418660 4.290338 4.201353 15 H 3.371464 3.634333 4.010856 2.897500 3.233237 16 H 2.897524 2.749507 3.233257 3.371516 4.010923 6 7 8 9 10 6 H 0.000000 7 C 4.136425 0.000000 8 C 3.082968 3.012940 0.000000 9 C 3.754123 2.491542 1.335821 0.000000 10 C 4.218920 1.335821 2.491542 1.468122 0.000000 11 H 4.933913 1.079931 4.092252 3.481027 2.127372 12 H 3.360129 4.092252 1.079931 2.127372 3.481027 13 H 4.458251 3.405554 2.111858 1.094334 2.162324 14 H 5.084881 2.111858 3.405554 2.162324 1.094334 15 H 2.749514 2.812711 1.081093 2.134099 2.799974 16 H 3.634383 1.081093 2.812711 2.799974 2.134099 11 12 13 14 15 11 H 0.000000 12 H 5.171122 0.000000 13 H 4.289005 2.478878 0.000000 14 H 2.478878 4.289005 2.369066 0.000000 15 H 3.850832 1.804599 3.097116 3.859249 0.000000 16 H 1.804599 3.850832 3.859249 3.097116 2.237875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793800 2.5684390 1.8298885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434778498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913353468E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626209 0.000010335 -0.000364348 2 1 0.000179371 -0.000004463 -0.000060242 3 1 0.000097483 -0.000005241 0.000000804 4 6 0.001626202 -0.000009518 -0.000364343 5 1 0.000097478 0.000005292 0.000000805 6 1 0.000179367 0.000004551 -0.000060241 7 6 -0.000921133 -0.000017718 0.000240989 8 6 -0.000921260 0.000017247 0.000241021 9 6 -0.000757630 0.000000250 0.000123744 10 6 -0.000757585 -0.000000622 0.000123732 11 1 -0.000086456 -0.000002238 0.000028110 12 1 -0.000086474 0.000002195 0.000028115 13 1 -0.000057557 -0.000000462 0.000008039 14 1 -0.000057553 0.000000436 0.000008038 15 1 -0.000080237 0.000002781 0.000022890 16 1 -0.000080226 -0.000002824 0.000022886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626209 RMS 0.000425129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978559 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.53261 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971284 0.664298 -0.414171 2 1 0 2.365350 1.262598 0.395258 3 1 0 1.569269 1.258979 -1.223486 4 6 0 1.971624 -0.663413 -0.414123 5 1 0 1.569915 -1.258358 -1.223396 6 1 0 2.365997 -1.261453 0.395348 7 6 0 -0.736983 1.506074 0.656220 8 6 0 -0.736247 -1.506378 0.656273 9 6 0 -1.328838 -0.734388 -0.258667 10 6 0 -1.329195 0.733762 -0.258693 11 1 0 -0.756605 2.585183 0.618772 12 1 0 -0.755343 -2.585498 0.618864 13 1 0 -1.867951 -1.185076 -1.097597 14 1 0 -1.868526 1.184157 -1.097641 15 1 0 -0.189425 -1.118515 1.504377 16 1 0 -0.189974 1.118509 1.504340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517338 1.081782 0.000000 6 H 2.125944 2.524051 3.099674 1.080937 1.803909 7 C 3.031342 3.122795 2.985490 3.631648 4.061628 8 C 3.631585 4.165964 4.061539 3.031320 2.985473 9 C 3.587661 4.250011 3.647384 3.304883 3.099679 10 C 3.304869 3.789061 3.099641 3.587711 3.647469 11 H 3.492585 3.397910 3.249988 4.366176 4.855831 12 H 4.366100 4.959493 4.855726 3.492538 3.249930 13 H 4.315899 5.112784 4.219447 3.934668 3.440947 14 H 3.934657 4.490056 3.440911 4.315955 4.219546 15 H 3.395278 3.664249 4.023272 2.925388 3.248934 16 H 2.925411 2.789356 3.248954 3.395328 4.023338 6 7 8 9 10 6 H 0.000000 7 C 4.166022 0.000000 8 C 3.122817 3.012452 0.000000 9 C 3.789108 2.491381 1.335757 0.000000 10 C 4.250070 1.335757 2.491381 1.468150 0.000000 11 H 4.959554 1.079937 4.091784 3.480934 2.127337 12 H 3.397914 4.091784 1.079937 2.127337 3.480934 13 H 4.490104 3.405474 2.111883 1.094334 2.162396 14 H 5.112848 2.111883 3.405474 2.162396 1.094334 15 H 2.789365 2.812056 1.081079 2.134043 2.799719 16 H 3.664297 1.081079 2.812056 2.799719 2.134043 11 12 13 14 15 11 H 0.000000 12 H 5.170681 0.000000 13 H 4.289040 2.478975 0.000000 14 H 2.478975 4.289040 2.369233 0.000000 15 H 3.850113 1.804559 3.097120 3.859039 0.000000 16 H 1.804559 3.850114 3.859039 3.097120 2.237024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792502 2.5224749 1.8067463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644345586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705544592E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001384562 0.000013597 -0.000284980 2 1 0.000158158 -0.000006717 -0.000059440 3 1 0.000078389 -0.000007512 0.000012761 4 6 0.001384554 -0.000012902 -0.000284973 5 1 0.000078383 0.000007554 0.000012761 6 1 0.000158153 0.000006793 -0.000059439 7 6 -0.000750573 -0.000013718 0.000172388 8 6 -0.000750676 0.000013332 0.000172413 9 6 -0.000682145 0.000001431 0.000114361 10 6 -0.000682103 -0.000001764 0.000114351 11 1 -0.000069398 -0.000001690 0.000020141 12 1 -0.000069413 0.000001655 0.000020144 13 1 -0.000056395 -0.000000447 0.000010001 14 1 -0.000056390 0.000000422 0.000010000 15 1 -0.000062557 0.000002207 0.000014756 16 1 -0.000062549 -0.000002241 0.000014754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384562 RMS 0.000360422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563801 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.79391 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991869 0.664281 -0.418189 2 1 0 2.394876 1.262557 0.386879 3 1 0 1.580683 1.259002 -1.222889 4 6 0 1.992209 -0.663386 -0.418141 5 1 0 1.581328 -1.258375 -1.222798 6 1 0 2.395523 -1.261397 0.386970 7 6 0 -0.747921 1.505849 0.658518 8 6 0 -0.747187 -1.506158 0.658571 9 6 0 -1.339187 -0.734401 -0.256868 10 6 0 -1.339544 0.733771 -0.256895 11 1 0 -0.768520 2.584977 0.621977 12 1 0 -0.767260 -2.585298 0.622070 13 1 0 -1.878556 -1.185154 -1.095600 14 1 0 -1.879130 1.184231 -1.095645 15 1 0 -0.199476 -1.118140 1.506020 16 1 0 -0.200024 1.118128 1.505982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.061696 3.163882 3.003834 3.656923 4.075007 8 C 3.656863 4.196684 4.074920 3.061676 3.003819 9 C 3.616389 4.283162 3.665036 3.336053 3.120413 10 C 3.336039 3.826219 3.120374 3.616438 3.665120 11 H 3.520052 3.436734 3.268103 4.388090 4.867889 12 H 4.388017 4.986021 4.867787 3.520008 3.268047 13 H 4.342751 5.143079 4.237503 3.964091 3.462995 14 H 3.964079 4.524504 3.462959 4.342806 4.237601 15 H 3.417835 3.694706 4.033201 2.951724 3.261499 16 H 2.951746 2.829621 3.261518 3.417883 4.033265 6 7 8 9 10 6 H 0.000000 7 C 4.196740 0.000000 8 C 3.163905 3.012007 0.000000 9 C 3.826265 2.491234 1.335702 0.000000 10 C 4.283220 1.335702 2.491234 1.468172 0.000000 11 H 4.986080 1.079944 4.091355 3.480848 2.127310 12 H 3.436740 4.091355 1.079944 2.127310 3.480848 13 H 4.524552 3.405402 2.111908 1.094335 2.162461 14 H 5.143141 2.111908 3.405402 2.162461 1.094335 15 H 2.829631 2.811471 1.081071 2.134003 2.799499 16 H 3.694752 1.081071 2.811471 2.799499 2.134003 11 12 13 14 15 11 H 0.000000 12 H 5.170276 0.000000 13 H 4.289073 2.479066 0.000000 14 H 2.479066 4.289073 2.369386 0.000000 15 H 3.849470 1.804522 3.097132 3.858861 0.000000 16 H 1.804522 3.849470 3.858861 3.097132 2.236268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799553 2.4777748 1.7838085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9910947169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829151203E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177483 0.000018723 -0.000218453 2 1 0.000138882 -0.000010302 -0.000062583 3 1 0.000062737 -0.000011063 0.000026710 4 6 0.001177485 -0.000018132 -0.000218450 5 1 0.000062730 0.000011098 0.000026710 6 1 0.000138875 0.000010368 -0.000062582 7 6 -0.000608106 -0.000009125 0.000115747 8 6 -0.000608183 0.000008811 0.000115763 9 6 -0.000612995 0.000001924 0.000105499 10 6 -0.000612954 -0.000002223 0.000105488 11 1 -0.000055661 -0.000001161 0.000013755 12 1 -0.000055670 0.000001133 0.000013756 13 1 -0.000054727 -0.000000304 0.000011685 14 1 -0.000054724 0.000000279 0.000011684 15 1 -0.000047590 0.000001419 0.000007637 16 1 -0.000047582 -0.000001445 0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177485 RMS 0.000305611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011457205 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 7.05520 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012399 0.664267 -0.421755 2 1 0 2.426469 1.262523 0.377744 3 1 0 1.590034 1.259010 -1.220683 4 6 0 2.012739 -0.663362 -0.421707 5 1 0 1.590679 -1.258378 -1.220592 6 1 0 2.427115 -1.261348 0.377835 7 6 0 -0.758302 1.505662 0.660228 8 6 0 -0.757568 -1.505977 0.660281 9 6 0 -1.350087 -0.734412 -0.254916 10 6 0 -1.350443 0.733777 -0.254943 11 1 0 -0.779741 2.584808 0.624455 12 1 0 -0.778484 -2.585134 0.624548 13 1 0 -1.890602 -1.185217 -1.092886 14 1 0 -1.891175 1.184289 -1.092931 15 1 0 -0.208210 -1.117844 1.506608 16 1 0 -0.208757 1.117827 1.506570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124278 0.000000 5 H 2.124278 3.099704 2.517389 1.081849 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804052 7 C 3.091183 3.206506 3.018831 3.681564 4.085965 8 C 3.681505 4.228772 4.085880 3.091165 3.018817 9 C 3.645607 4.318609 3.681134 3.367709 3.139295 10 C 3.367694 3.865867 3.139256 3.645654 3.681217 11 H 3.546700 3.476937 3.283003 4.409422 4.877825 12 H 4.409352 5.013691 4.877725 3.546658 3.282949 13 H 4.370861 5.176030 4.255045 3.994857 3.484390 14 H 3.994845 4.561913 3.484354 4.370915 4.255141 15 H 3.438838 3.725858 4.039955 2.976166 3.270072 16 H 2.976186 2.870471 3.270090 3.438885 4.040017 6 7 8 9 10 6 H 0.000000 7 C 4.228826 0.000000 8 C 3.206529 3.011639 0.000000 9 C 3.865914 2.491110 1.335655 0.000000 10 C 4.318666 1.335655 2.491110 1.468189 0.000000 11 H 5.013747 1.079951 4.091002 3.480777 2.127289 12 H 3.476945 4.091002 1.079951 2.127289 3.480777 13 H 4.561962 3.405340 2.111930 1.094338 2.162512 14 H 5.176091 2.111930 3.405340 2.162512 1.094338 15 H 2.870481 2.811004 1.081069 2.133980 2.799332 16 H 3.725901 1.081069 2.811004 2.799332 2.133980 11 12 13 14 15 11 H 0.000000 12 H 5.169942 0.000000 13 H 4.289098 2.479144 0.000000 14 H 2.479144 4.289098 2.369506 0.000000 15 H 3.848957 1.804489 3.097152 3.858729 0.000000 16 H 1.804489 3.848958 3.858729 3.097152 2.235671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815641 2.4344806 1.7611480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7247521315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229974223E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001071 0.000026872 -0.000162773 2 1 0.000120341 -0.000016001 -0.000071043 3 1 0.000051237 -0.000016662 0.000044267 4 6 0.001001074 -0.000026370 -0.000162764 5 1 0.000051227 0.000016692 0.000044267 6 1 0.000120332 0.000016057 -0.000071043 7 6 -0.000489635 -0.000005918 0.000068936 8 6 -0.000489702 0.000005663 0.000068951 9 6 -0.000550645 0.000001581 0.000097298 10 6 -0.000550620 -0.000001847 0.000097294 11 1 -0.000044517 -0.000000790 0.000008728 12 1 -0.000044530 0.000000768 0.000008732 13 1 -0.000052605 -0.000000065 0.000013371 14 1 -0.000052599 0.000000041 0.000013369 15 1 -0.000035214 0.000000668 0.000001205 16 1 -0.000035212 -0.000000689 0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001074 RMS 0.000259605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020492363 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.31647 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032761 0.664256 -0.424796 2 1 0 2.460519 1.262497 0.367542 3 1 0 1.596680 1.259001 -1.216404 4 6 0 2.033100 -0.663340 -0.424748 5 1 0 1.597325 -1.258366 -1.216313 6 1 0 2.461165 -1.261305 0.367634 7 6 0 -0.768028 1.505515 0.661287 8 6 0 -0.767296 -1.505835 0.661340 9 6 0 -1.361517 -0.734421 -0.252822 10 6 0 -1.361872 0.733780 -0.252849 11 1 0 -0.790216 2.584676 0.626175 12 1 0 -0.788961 -2.585008 0.626269 13 1 0 -1.904167 -1.185264 -1.089399 14 1 0 -1.904739 1.184329 -1.089444 15 1 0 -0.215405 -1.117626 1.505989 16 1 0 -0.215951 1.117605 1.505951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804194 7 C 3.119568 3.250978 3.029577 3.705364 4.093814 8 C 3.705307 4.262484 4.093730 3.119552 3.029563 9 C 3.675186 4.356661 3.695018 3.399711 3.155563 10 C 3.399696 3.908338 3.155524 3.675232 3.695099 11 H 3.572359 3.518853 3.293901 4.430029 4.885088 12 H 4.429962 5.042753 4.884991 3.572320 3.293850 13 H 4.400206 5.211976 4.271591 4.026939 3.504553 14 H 4.026926 4.602651 3.504516 4.400259 4.271686 15 H 3.457930 3.757874 4.042702 2.998316 3.273641 16 H 2.998335 2.912123 3.273659 3.457976 4.042763 6 7 8 9 10 6 H 0.000000 7 C 4.262536 0.000000 8 C 3.251003 3.011351 0.000000 9 C 3.908384 2.491012 1.335616 0.000000 10 C 4.356717 1.335616 2.491012 1.468202 0.000000 11 H 5.042806 1.079960 4.090727 3.480722 2.127273 12 H 3.518863 4.090727 1.079960 2.127273 3.480722 13 H 4.602700 3.405291 2.111949 1.094344 2.162552 14 H 5.212036 2.111949 3.405291 2.162552 1.094344 15 H 2.912134 2.810656 1.081074 2.133971 2.799215 16 H 3.757916 1.081074 2.810656 2.799215 2.133971 11 12 13 14 15 11 H 0.000000 12 H 5.169684 0.000000 13 H 4.289117 2.479210 0.000000 14 H 2.479210 4.289117 2.369593 0.000000 15 H 3.848574 1.804462 3.097181 3.858642 0.000000 16 H 1.804462 3.848574 3.858642 3.097181 2.235231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842098 2.3927901 1.7388782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4673545034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859295191E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851928 0.000039744 -0.000116210 2 1 0.000100802 -0.000024961 -0.000086828 3 1 0.000045178 -0.000025432 0.000067654 4 6 0.000851941 -0.000039317 -0.000116204 5 1 0.000045164 0.000025461 0.000067654 6 1 0.000100789 0.000025005 -0.000086828 7 6 -0.000391887 -0.000004807 0.000029911 8 6 -0.000391940 0.000004601 0.000029922 9 6 -0.000495195 0.000000283 0.000090186 10 6 -0.000495164 -0.000000521 0.000090179 11 1 -0.000035465 -0.000000612 0.000004807 12 1 -0.000035472 0.000000594 0.000004809 13 1 -0.000050021 0.000000292 0.000015343 14 1 -0.000050018 -0.000000314 0.000015341 15 1 -0.000025322 -0.000000008 -0.000004869 16 1 -0.000025319 -0.000000007 -0.000004868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851941 RMS 0.000221640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036680308 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.57770 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052793 0.664247 -0.427232 2 1 0 2.497386 1.262482 0.355885 3 1 0 1.599915 1.258972 -1.209493 4 6 0 2.053132 -0.663321 -0.427184 5 1 0 1.600560 -1.258335 -1.209402 6 1 0 2.498032 -1.261272 0.355977 7 6 0 -0.776984 1.505402 0.661630 8 6 0 -0.776253 -1.505726 0.661684 9 6 0 -1.373425 -0.734429 -0.250605 10 6 0 -1.373780 0.733782 -0.250632 11 1 0 -0.799859 2.584576 0.627107 12 1 0 -0.798606 -2.584913 0.627201 13 1 0 -1.919273 -1.185297 -1.085096 14 1 0 -1.919844 1.184355 -1.085141 15 1 0 -0.220848 -1.117470 1.504020 16 1 0 -0.221394 1.117445 1.503982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125858 2.124294 0.000000 5 H 2.124294 3.099829 2.517307 1.082002 0.000000 6 H 2.125858 2.523753 3.099829 1.081120 1.804404 7 C 3.146554 3.297573 3.035042 3.728060 4.097769 8 C 3.728005 4.298047 4.097687 3.146539 3.035030 9 C 3.704923 4.397574 3.705923 3.431841 3.168336 10 C 3.431825 3.953898 3.168296 3.704969 3.706004 11 H 3.596793 3.562768 3.299885 4.449710 4.889042 12 H 4.449645 5.073423 4.888947 3.596756 3.299835 13 H 4.430678 5.251183 4.286562 4.060211 3.522784 14 H 4.060197 4.646997 3.522746 4.430729 4.286656 15 H 3.474722 3.790934 4.040521 3.017746 3.271089 16 H 3.017764 2.954814 3.271107 3.474766 4.040581 6 7 8 9 10 6 H 0.000000 7 C 4.298097 0.000000 8 C 3.297599 3.011128 0.000000 9 C 3.953945 2.490935 1.335584 0.000000 10 C 4.397629 1.335584 2.490935 1.468211 0.000000 11 H 5.073474 1.079969 4.090517 3.480682 2.127263 12 H 3.562781 4.090517 1.079969 2.127263 3.480682 13 H 4.647047 3.405251 2.111968 1.094353 2.162581 14 H 5.251242 2.111968 3.405251 2.162581 1.094353 15 H 2.954825 2.810403 1.081086 2.133978 2.799141 16 H 3.790974 1.081086 2.810403 2.799141 2.133978 11 12 13 14 15 11 H 0.000000 12 H 5.169489 0.000000 13 H 4.289134 2.479270 0.000000 14 H 2.479270 4.289134 2.369652 0.000000 15 H 3.848295 1.804441 3.097220 3.858593 0.000000 16 H 1.804441 3.848295 3.858593 3.097220 2.234915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880593 2.3529718 1.7171577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2215317366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672789637E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727153 0.000059493 -0.000077323 2 1 0.000077873 -0.000038635 -0.000112405 3 1 0.000046558 -0.000038813 0.000099518 4 6 0.000727181 -0.000059129 -0.000077318 5 1 0.000046538 0.000038844 0.000099517 6 1 0.000077853 0.000038665 -0.000112406 7 6 -0.000312214 -0.000005884 -0.000003175 8 6 -0.000312256 0.000005717 -0.000003167 9 6 -0.000446442 -0.000002164 0.000084675 10 6 -0.000446416 0.000001950 0.000084669 11 1 -0.000028138 -0.000000619 0.000001745 12 1 -0.000028144 0.000000605 0.000001746 13 1 -0.000046989 0.000000807 0.000017859 14 1 -0.000046986 -0.000000828 0.000017857 15 1 -0.000017786 -0.000000675 -0.000010897 16 1 -0.000017784 0.000000664 -0.000010896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727181 RMS 0.000191464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064439807 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.83890 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072284 0.664239 -0.428988 2 1 0 2.537288 1.262477 0.342316 3 1 0 1.599076 1.258921 -1.199334 4 6 0 2.072624 -0.663304 -0.428940 5 1 0 1.599720 -1.258283 -1.199243 6 1 0 2.537934 -1.261247 0.342408 7 6 0 -0.785050 1.505314 0.661207 8 6 0 -0.784320 -1.505643 0.661261 9 6 0 -1.385710 -0.734436 -0.248292 10 6 0 -1.386064 0.733783 -0.248319 11 1 0 -0.808572 2.584501 0.627226 12 1 0 -0.807321 -2.584842 0.627321 13 1 0 -1.935855 -1.185320 -1.079963 14 1 0 -1.936425 1.184370 -1.080009 15 1 0 -0.224368 -1.117358 1.500594 16 1 0 -0.224913 1.117331 1.500556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125884 2.124312 0.000000 5 H 2.124312 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523724 3.099946 1.081216 1.804699 7 C 3.171796 3.346430 3.034201 3.749349 4.097056 8 C 3.749296 4.335585 4.096975 3.171782 3.034190 9 C 3.734524 4.441441 3.713071 3.463779 3.176715 10 C 3.463763 4.002632 3.176675 3.734568 3.713151 11 H 3.619714 3.608837 3.300039 4.468222 4.889054 12 H 4.468159 5.105831 4.888960 3.619680 3.299991 13 H 4.462042 5.293732 4.299337 4.094415 3.538339 14 H 4.094400 4.695020 3.538299 4.462091 4.299429 15 H 3.488838 3.825175 4.032525 3.034046 3.261330 16 H 3.034065 2.998723 3.261348 3.488881 4.032585 6 7 8 9 10 6 H 0.000000 7 C 4.335633 0.000000 8 C 3.346456 3.010957 0.000000 9 C 4.002679 2.490875 1.335559 0.000000 10 C 4.441494 1.335559 2.490875 1.468218 0.000000 11 H 5.105879 1.079978 4.090357 3.480655 2.127260 12 H 3.608852 4.090357 1.079978 2.127260 3.480655 13 H 4.695071 3.405222 2.111990 1.094364 2.162604 14 H 5.293789 2.111990 3.405222 2.162604 1.094364 15 H 2.998735 2.810222 1.081107 2.133998 2.799100 16 H 3.825215 1.081107 2.810222 2.799100 2.133998 11 12 13 14 15 11 H 0.000000 12 H 5.169343 0.000000 13 H 4.289150 2.479328 0.000000 14 H 2.479328 4.289150 2.369690 0.000000 15 H 3.848094 1.804425 3.097270 3.858575 0.000000 16 H 1.804425 3.848094 3.858575 3.097270 2.234690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932785 2.3153583 1.6961859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904810836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629775641E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624235 0.000088198 -0.000044967 2 1 0.000048682 -0.000058425 -0.000149830 3 1 0.000057906 -0.000058196 0.000142060 4 6 0.000624278 -0.000087886 -0.000044960 5 1 0.000057876 0.000058237 0.000142055 6 1 0.000048652 0.000058438 -0.000149834 7 6 -0.000248420 -0.000008936 -0.000031712 8 6 -0.000248456 0.000008802 -0.000031705 9 6 -0.000404140 -0.000005776 0.000081105 10 6 -0.000404122 0.000005583 0.000081102 11 1 -0.000022262 -0.000000780 -0.000000662 12 1 -0.000022267 0.000000769 -0.000000661 13 1 -0.000043531 0.000001506 0.000021053 14 1 -0.000043527 -0.000001525 0.000021051 15 1 -0.000012453 -0.000001392 -0.000017049 16 1 -0.000012451 0.000001383 -0.000017047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624278 RMS 0.000169637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106144317 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.10005 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090996 0.664234 -0.430016 2 1 0 2.580156 1.262483 0.326367 3 1 0 1.593738 1.258843 -1.185357 4 6 0 2.091335 -0.663289 -0.429968 5 1 0 1.594382 -1.258207 -1.185266 6 1 0 2.580801 -1.261233 0.326458 7 6 0 -0.792127 1.505246 0.659998 8 6 0 -0.791399 -1.505578 0.660052 9 6 0 -1.398221 -0.734441 -0.245917 10 6 0 -1.398575 0.733783 -0.245945 11 1 0 -0.816273 2.584445 0.626537 12 1 0 -0.815024 -2.584791 0.626632 13 1 0 -1.953719 -1.185335 -1.074035 14 1 0 -1.954288 1.184378 -1.074081 15 1 0 -0.225895 -1.117279 1.495685 16 1 0 -0.226440 1.117250 1.495647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082296 1.805088 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.124336 3.100107 2.517050 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081340 1.805088 7 C 3.194970 3.397431 3.026285 3.768942 4.091099 8 C 3.768890 4.375031 4.091019 3.194957 3.026275 9 C 3.763618 4.488062 3.715850 3.495131 3.179996 10 C 3.495114 4.054301 3.179955 3.763661 3.715930 11 H 3.640842 3.656968 3.293681 4.485328 4.884656 12 H 4.485267 5.139934 4.884563 3.640810 3.293635 13 H 4.493928 5.339378 4.309391 4.129143 3.550592 14 H 4.129127 4.746423 3.550551 4.493976 4.309482 15 H 3.500014 3.860634 4.018084 3.046934 3.243573 16 H 3.046951 3.043894 3.243590 3.500056 4.018144 6 7 8 9 10 6 H 0.000000 7 C 4.375078 0.000000 8 C 3.397458 3.010824 0.000000 9 C 4.054348 2.490829 1.335539 0.000000 10 C 4.488114 1.335539 2.490829 1.468224 0.000000 11 H 5.139981 1.079988 4.090237 3.480639 2.127264 12 H 3.656985 4.090237 1.079988 2.127264 3.480639 13 H 4.746474 3.405201 2.112014 1.094378 2.162622 14 H 5.339434 2.112014 3.405201 2.162622 1.094378 15 H 3.043905 2.810094 1.081135 2.134031 2.799085 16 H 3.860672 1.081135 2.810094 2.799085 2.134031 11 12 13 14 15 11 H 0.000000 12 H 5.169236 0.000000 13 H 4.289169 2.479389 0.000000 14 H 2.479389 4.289169 2.369713 0.000000 15 H 3.847951 1.804416 3.097332 3.858582 0.000000 16 H 1.804416 3.847951 3.858582 3.097332 2.234529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999859 2.2802878 1.6761773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774995139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693181253E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540880 0.000126537 -0.000018295 2 1 0.000010778 -0.000084783 -0.000198908 3 1 0.000081365 -0.000084034 0.000195178 4 6 0.000540945 -0.000126266 -0.000018286 5 1 0.000081322 0.000084089 0.000195173 6 1 0.000010734 0.000084774 -0.000198914 7 6 -0.000198572 -0.000013476 -0.000056442 8 6 -0.000198602 0.000013367 -0.000056438 9 6 -0.000367986 -0.000010333 0.000079443 10 6 -0.000367972 0.000010158 0.000079439 11 1 -0.000017623 -0.000001051 -0.000002560 12 1 -0.000017628 0.000001041 -0.000002559 13 1 -0.000039761 0.000002357 0.000024811 14 1 -0.000039757 -0.000002374 0.000024808 15 1 -0.000009061 -0.000002166 -0.000023225 16 1 -0.000009061 0.000002159 -0.000023223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540945 RMS 0.000157496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169659512 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.36118 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108725 0.664229 -0.430320 2 1 0 2.625530 1.262501 0.307644 3 1 0 1.583936 1.258738 -1.167177 4 6 0 2.109064 -0.663275 -0.430271 5 1 0 1.584580 -1.258106 -1.167086 6 1 0 2.626176 -1.261229 0.307735 7 6 0 -0.798184 1.505194 0.658041 8 6 0 -0.797456 -1.505530 0.658095 9 6 0 -1.410771 -0.734447 -0.243517 10 6 0 -1.411124 0.733782 -0.243544 11 1 0 -0.822936 2.584406 0.625087 12 1 0 -0.821689 -2.584755 0.625182 13 1 0 -1.972545 -1.185345 -1.067407 14 1 0 -1.973112 1.184379 -1.067454 15 1 0 -0.225526 -1.117224 1.489385 16 1 0 -0.226071 1.117195 1.489348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516843 1.082498 0.000000 6 H 2.125998 2.523729 3.100300 1.081484 1.805555 7 C 3.215878 3.450145 3.011089 3.786657 4.079764 8 C 3.786606 4.416067 4.079684 3.215866 3.011080 9 C 3.791839 4.536883 3.714054 3.525505 3.177943 10 C 3.525487 4.108276 3.177902 3.791881 3.714133 11 H 3.660000 3.706768 3.280646 4.500871 4.875747 12 H 4.500812 5.175474 4.875655 3.659970 3.280603 13 H 4.525878 5.387487 4.316486 4.163897 3.559265 14 H 4.163879 4.800470 3.559223 4.525925 4.316576 15 H 3.508215 3.897195 3.997082 3.056381 3.217634 16 H 3.056399 3.090173 3.217652 3.508257 3.997142 6 7 8 9 10 6 H 0.000000 7 C 4.416112 0.000000 8 C 3.450173 3.010723 0.000000 9 C 4.108323 2.490795 1.335525 0.000000 10 C 4.536934 1.335525 2.490795 1.468229 0.000000 11 H 5.175519 1.079999 4.090148 3.480633 2.127274 12 H 3.706787 4.090148 1.079999 2.127274 3.480633 13 H 4.800522 3.405187 2.112039 1.094393 2.162636 14 H 5.387541 2.112039 3.405186 2.162636 1.094393 15 H 3.090184 2.810008 1.081170 2.134074 2.799091 16 H 3.897232 1.081170 2.810008 2.799091 2.134074 11 12 13 14 15 11 H 0.000000 12 H 5.169160 0.000000 13 H 4.289191 2.479451 0.000000 14 H 2.479451 4.289191 2.369724 0.000000 15 H 3.847853 1.804412 3.097403 3.858609 0.000000 16 H 1.804412 3.847853 3.858609 3.097403 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082045 2.2479899 1.6573048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850705735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000277 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) = 0.720830519275E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474856 0.000172185 0.000003241 2 1 -0.000036293 -0.000116129 -0.000255245 3 1 0.000117061 -0.000114759 0.000254526 4 6 0.000474944 -0.000171947 0.000003254 5 1 0.000117002 0.000114838 0.000254517 6 1 -0.000036352 0.000116090 -0.000255253 7 6 -0.000160807 -0.000018661 -0.000077355 8 6 -0.000160836 0.000018572 -0.000077354 9 6 -0.000337620 -0.000015238 0.000079168 10 6 -0.000337609 0.000015078 0.000079162 11 1 -0.000014046 -0.000001361 -0.000004047 12 1 -0.000014052 0.000001353 -0.000004045 13 1 -0.000035922 0.000003256 0.000028698 14 1 -0.000035918 -0.000003269 0.000028693 15 1 -0.000007204 -0.000002930 -0.000028982 16 1 -0.000007205 0.000002922 -0.000028978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474944 RMS 0.000155814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248419559 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.62233 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125380 0.664225 -0.429971 2 1 0 2.672604 1.262527 0.285926 3 1 0 1.570291 1.258606 -1.144720 4 6 0 2.125720 -0.663263 -0.429922 5 1 0 1.570935 -1.257979 -1.144629 6 1 0 2.673249 -1.261233 0.286018 7 6 0 -0.803289 1.505155 0.655437 8 6 0 -0.802562 -1.505494 0.655491 9 6 0 -1.423188 -0.734452 -0.241122 10 6 0 -1.423540 0.733782 -0.241150 11 1 0 -0.828632 2.584380 0.622980 12 1 0 -0.827387 -2.584732 0.623076 13 1 0 -1.991943 -1.185351 -1.060230 14 1 0 -1.992508 1.184376 -1.060278 15 1 0 -0.223545 -1.117191 1.481914 16 1 0 -0.224090 1.117162 1.481878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082718 1.806061 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516585 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806061 7 C 3.234559 3.503888 2.989186 3.802516 4.063507 8 C 3.802466 4.458171 4.063427 3.234549 2.989178 9 C 3.818939 4.587070 3.708057 3.554639 3.170990 10 C 3.554620 4.163625 3.170947 3.818981 3.708135 11 H 3.677212 3.757599 3.261483 4.514862 4.862724 12 H 4.514805 5.212006 4.862633 3.677184 3.261441 13 H 4.557468 5.437117 4.320830 4.198215 3.564618 14 H 4.198196 4.856093 3.564573 4.557512 4.320919 15 H 3.513715 3.934606 3.970071 3.062713 3.184134 16 H 3.062732 3.137238 3.184152 3.513758 3.970132 6 7 8 9 10 6 H 0.000000 7 C 4.458216 0.000000 8 C 3.503917 3.010649 0.000000 9 C 4.163673 2.490770 1.335514 0.000000 10 C 4.587120 1.335514 2.490770 1.468234 0.000000 11 H 5.212049 1.080010 4.090086 3.480635 2.127287 12 H 3.757620 4.090086 1.080010 2.127287 3.480635 13 H 4.856147 3.405177 2.112065 1.094408 2.162647 14 H 5.437169 2.112065 3.405177 2.162647 1.094408 15 H 3.137249 2.809959 1.081210 2.134124 2.799114 16 H 3.934643 1.081210 2.809959 2.799114 2.134124 11 12 13 14 15 11 H 0.000000 12 H 5.169112 0.000000 13 H 4.289215 2.479511 0.000000 14 H 2.479511 4.289214 2.369727 0.000000 15 H 3.847795 1.804413 3.097479 3.858650 0.000000 16 H 1.804413 3.847795 3.858650 3.097479 2.234353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178329 2.2184558 1.6396287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4137956941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015722574E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423902 0.000219508 0.000019903 2 1 -0.000089795 -0.000148648 -0.000310310 3 1 0.000161875 -0.000146562 0.000311576 4 6 0.000424014 -0.000219297 0.000019919 5 1 0.000161800 0.000146667 0.000311564 6 1 -0.000089871 0.000148579 -0.000310322 7 6 -0.000133330 -0.000023452 -0.000093841 8 6 -0.000133357 0.000023380 -0.000093843 9 6 -0.000312531 -0.000019689 0.000079444 10 6 -0.000312522 0.000019538 0.000079436 11 1 -0.000011380 -0.000001637 -0.000005177 12 1 -0.000011384 0.000001631 -0.000005176 13 1 -0.000032317 0.000004052 0.000032068 14 1 -0.000032314 -0.000004063 0.000032061 15 1 -0.000006395 -0.000003572 -0.000033655 16 1 -0.000006395 0.000003564 -0.000033648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424014 RMS 0.000162587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333290743 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 8.88352 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141037 0.664222 -0.429102 2 1 0 2.720394 1.262562 0.261222 3 1 0 1.553936 1.258450 -1.118271 4 6 0 2.141377 -0.663252 -0.429054 5 1 0 1.554580 -1.257830 -1.118180 6 1 0 2.721039 -1.261245 0.261313 7 6 0 -0.807618 1.505128 0.652337 8 6 0 -0.806891 -1.505470 0.652391 9 6 0 -1.435363 -0.734458 -0.238752 10 6 0 -1.435715 0.733781 -0.238780 11 1 0 -0.833530 2.584367 0.620361 12 1 0 -0.832286 -2.584722 0.620457 13 1 0 -2.011544 -1.185354 -1.052676 14 1 0 -2.012106 1.184370 -1.052725 15 1 0 -0.220390 -1.117180 1.473581 16 1 0 -0.220936 1.117151 1.473545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100685 2.516280 1.082935 0.000000 6 H 2.126146 2.523807 3.100685 1.081763 1.806555 7 C 3.251338 3.557903 2.961898 3.816785 4.043346 8 C 3.816736 4.500750 4.043266 3.251329 2.961890 9 C 3.844890 4.637713 3.698803 3.582507 3.160233 10 C 3.582487 4.219342 3.160189 3.844930 3.698881 11 H 3.692747 3.808743 3.237420 4.527512 4.846449 12 H 4.527456 5.249017 4.846360 3.692722 3.237380 13 H 4.588431 5.487244 4.323092 4.231813 3.567461 14 H 4.231792 4.912141 3.567414 4.588474 4.323179 15 H 3.517091 3.972555 3.938215 3.066596 3.144443 16 H 3.066615 3.184696 3.144462 3.517135 3.938277 6 7 8 9 10 6 H 0.000000 7 C 4.500794 0.000000 8 C 3.557933 3.010598 0.000000 9 C 4.219390 2.490753 1.335504 0.000000 10 C 4.637762 1.335504 2.490753 1.468240 0.000000 11 H 5.249058 1.080023 4.090049 3.480643 2.127303 12 H 3.808766 4.090049 1.080023 2.127303 3.480643 13 H 4.912196 3.405172 2.112087 1.094424 2.162657 14 H 5.487294 2.112087 3.405172 2.162657 1.094424 15 H 3.184706 2.809943 1.081252 2.134178 2.799152 16 H 3.972593 1.081252 2.809943 2.799152 2.134178 11 12 13 14 15 11 H 0.000000 12 H 5.169089 0.000000 13 H 4.289238 2.479567 0.000000 14 H 2.479567 4.289238 2.369724 0.000000 15 H 3.847775 1.804416 3.097555 3.858704 0.000000 16 H 1.804416 3.847775 3.858704 3.097555 2.234331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286521 2.1913720 1.6230536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617556756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231125257E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385780 0.000261477 0.000031736 2 1 -0.000144364 -0.000177586 -0.000354507 3 1 0.000209982 -0.000174675 0.000356686 4 6 0.000385916 -0.000261284 0.000031752 5 1 0.000209892 0.000174807 0.000356672 6 1 -0.000144455 0.000177486 -0.000354521 7 6 -0.000114588 -0.000026987 -0.000105072 8 6 -0.000114613 0.000026924 -0.000105076 9 6 -0.000291880 -0.000022992 0.000079434 10 6 -0.000291873 0.000022851 0.000079424 11 1 -0.000009515 -0.000001819 -0.000005957 12 1 -0.000009519 0.000001814 -0.000005956 13 1 -0.000029176 0.000004616 0.000034355 14 1 -0.000029174 -0.000004626 0.000034347 15 1 -0.000006207 -0.000003994 -0.000036662 16 1 -0.000006207 0.000003987 -0.000036655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385916 RMS 0.000173036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420359307 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140647 0.664222 -0.429038 2 1 0 2.720967 1.262553 0.259273 3 1 0 1.552584 1.258429 -1.116207 4 6 0 2.140986 -0.663252 -0.428990 5 1 0 1.553228 -1.257809 -1.116116 6 1 0 2.721613 -1.261236 0.259364 7 6 0 -0.807568 1.505126 0.652389 8 6 0 -0.806841 -1.505467 0.652443 9 6 0 -1.434997 -0.734459 -0.238877 10 6 0 -1.435349 0.733782 -0.238905 11 1 0 -0.833452 2.584366 0.620402 12 1 0 -0.832208 -2.584720 0.620498 13 1 0 -2.010870 -1.185356 -1.052968 14 1 0 -2.011433 1.184372 -1.053017 15 1 0 -0.220673 -1.117177 1.473822 16 1 0 -0.221219 1.117149 1.473786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516238 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804738 7 C 3.250934 3.558643 2.959579 3.816440 4.041631 8 C 3.816391 4.501328 4.041551 3.250925 2.959572 9 C 3.844177 4.637698 3.696884 3.581741 3.157995 10 C 3.581722 4.219329 3.157951 3.844218 3.696962 11 H 3.692362 3.809396 3.235288 4.527199 4.845002 12 H 4.527143 5.249481 4.844912 3.692337 3.235248 13 H 4.587518 5.486758 4.321376 4.230821 3.565394 14 H 4.230800 4.911601 3.565346 4.587560 4.321463 15 H 3.517114 3.973851 3.936521 3.066623 3.142337 16 H 3.066642 3.186321 3.142356 3.517158 3.936583 6 7 8 9 10 6 H 0.000000 7 C 4.501371 0.000000 8 C 3.558672 3.010594 0.000000 9 C 4.219377 2.490735 1.335472 0.000000 10 C 4.637747 1.335472 2.490735 1.468241 0.000000 11 H 5.249523 1.080024 4.090045 3.480634 2.127286 12 H 3.809419 4.090045 1.080024 2.127286 3.480634 13 H 4.911656 3.405124 2.112009 1.094387 2.162641 14 H 5.486808 2.112009 3.405124 2.162641 1.094387 15 H 3.186331 2.809924 1.081215 2.134102 2.799093 16 H 3.973889 1.081215 2.809924 2.799093 2.134102 11 12 13 14 15 11 H 0.000000 12 H 5.169086 0.000000 13 H 4.289205 2.479506 0.000000 14 H 2.479506 4.289205 2.369728 0.000000 15 H 3.847758 1.804389 3.097437 3.858609 0.000000 16 H 1.804389 3.847758 3.858609 3.097437 2.234326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288582 2.1921492 1.6234494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730688840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216264820E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389034 0.000000418 0.000027763 2 1 0.000103251 -0.000000336 -0.000059048 3 1 -0.000037616 -0.000000779 0.000063642 4 6 0.000389037 -0.000000224 0.000027759 5 1 -0.000037615 0.000000763 0.000063641 6 1 0.000103251 0.000000384 -0.000059049 7 6 -0.000103866 -0.000000564 -0.000083745 8 6 -0.000103878 0.000000504 -0.000083749 9 6 -0.000306503 -0.000000200 0.000059523 10 6 -0.000306483 0.000000055 0.000059514 11 1 -0.000009893 -0.000000015 -0.000006037 12 1 -0.000009897 0.000000010 -0.000006036 13 1 -0.000041749 0.000000010 0.000016375 14 1 -0.000041743 -0.000000029 0.000016372 15 1 0.000007336 -0.000000019 -0.000018464 16 1 0.000007334 0.000000021 -0.000018461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389037 RMS 0.000109840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007624945 Magnitude of analytic gradient = 0.0007609949 Magnitude of difference = 0.0000048534 Angle between gradients (degrees)= 0.3472 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693233563 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.14475 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155953 0.664218 -0.427873 2 1 0 2.767918 1.262602 0.233801 3 1 0 1.536376 1.258279 -1.088432 4 6 0 2.156292 -0.663241 -0.427825 5 1 0 1.537020 -1.257666 -1.088341 6 1 0 2.768564 -1.261264 0.233892 7 6 0 -0.811447 1.505113 0.648914 8 6 0 -0.810720 -1.505456 0.648968 9 6 0 -1.447282 -0.734464 -0.236418 10 6 0 -1.447632 0.733782 -0.236447 11 1 0 -0.837896 2.584366 0.617393 12 1 0 -0.836655 -2.584723 0.617489 13 1 0 -2.031064 -1.185355 -1.044930 14 1 0 -2.031624 1.184362 -1.044981 15 1 0 -0.216605 -1.117191 1.464734 16 1 0 -0.217153 1.117163 1.464700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126196 2.124367 0.000000 5 H 2.124367 3.100794 2.515945 1.083107 0.000000 6 H 2.126196 2.523867 3.100794 1.081840 1.806935 7 C 3.266807 3.611507 2.931137 3.829960 4.020733 8 C 3.829911 4.543255 4.020652 3.266798 2.931130 9 C 3.869918 4.687994 3.687704 3.609356 3.147311 10 C 3.609336 4.274535 3.147265 3.869957 3.687782 11 H 3.707112 3.859546 3.210220 4.539228 4.828143 12 H 4.539174 5.286026 4.828053 3.707089 3.210182 13 H 4.618743 5.536955 4.324333 4.264665 3.569080 14 H 4.264642 4.967596 3.569030 4.618783 4.324419 15 H 3.519149 4.010735 3.903134 3.068956 3.100504 16 H 3.068977 3.232168 3.100525 3.519195 3.903198 6 7 8 9 10 6 H 0.000000 7 C 4.543298 0.000000 8 C 3.611536 3.010569 0.000000 9 C 4.274583 2.490743 1.335495 0.000000 10 C 4.688042 1.335495 2.490743 1.468246 0.000000 11 H 5.286066 1.080037 4.090034 3.480657 2.127318 12 H 3.859571 4.090034 1.080037 2.127318 3.480657 13 H 4.967653 3.405171 2.112106 1.094439 2.162666 14 H 5.537003 2.112106 3.405171 2.162666 1.094439 15 H 3.232176 2.809960 1.081294 2.134236 2.799204 16 H 4.010774 1.081294 2.809960 2.799204 2.134236 11 12 13 14 15 11 H 0.000000 12 H 5.169089 0.000000 13 H 4.289261 2.479614 0.000000 14 H 2.479614 4.289261 2.369716 0.000000 15 H 3.847793 1.804421 3.097632 3.858770 0.000000 16 H 1.804421 3.847793 3.858770 3.097632 2.234354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403531 2.1661336 1.6073266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245732971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467859869E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358256 0.000285570 0.000038567 2 1 -0.000186529 -0.000194313 -0.000372842 3 1 0.000247325 -0.000190523 0.000374966 4 6 0.000358408 -0.000285392 0.000038584 5 1 0.000247225 0.000190673 0.000374949 6 1 -0.000186629 0.000194192 -0.000372859 7 6 -0.000103481 -0.000029216 -0.000110662 8 6 -0.000103503 0.000029162 -0.000110669 9 6 -0.000274261 -0.000025148 0.000078856 10 6 -0.000274254 0.000025013 0.000078841 11 1 -0.000008349 -0.000001920 -0.000006379 12 1 -0.000008352 0.000001916 -0.000006378 13 1 -0.000026366 0.000004949 0.000035466 14 1 -0.000026365 -0.000004956 0.000035454 15 1 -0.000006563 -0.000004205 -0.000037951 16 1 -0.000006562 0.000004196 -0.000037940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374966 RMS 0.000179174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462403205 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155498 0.664219 -0.427801 2 1 0 2.768411 1.262591 0.231626 3 1 0 1.534982 1.258255 -1.086134 4 6 0 2.155838 -0.663242 -0.427753 5 1 0 1.535626 -1.257643 -1.086044 6 1 0 2.769057 -1.261253 0.231716 7 6 0 -0.811402 1.505110 0.648990 8 6 0 -0.810676 -1.505454 0.649044 9 6 0 -1.446841 -0.734465 -0.236577 10 6 0 -1.447191 0.733783 -0.236606 11 1 0 -0.837822 2.584365 0.617454 12 1 0 -0.836580 -2.584722 0.617551 13 1 0 -2.030242 -1.185357 -1.045309 14 1 0 -2.030802 1.184365 -1.045360 15 1 0 -0.216970 -1.117189 1.465055 16 1 0 -0.217517 1.117161 1.465021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515899 1.082277 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804953 7 C 3.266355 3.612212 2.928670 3.829574 4.018916 8 C 3.829525 4.543806 4.018836 3.266346 2.928664 9 C 3.869073 4.687835 3.685641 3.608450 3.144903 10 C 3.608430 4.274363 3.144857 3.869113 3.685719 11 H 3.706681 3.860164 3.207955 4.538877 4.826612 12 H 4.538822 5.286465 4.826522 3.706657 3.207917 13 H 4.617647 5.536252 4.322468 4.263478 3.566833 14 H 4.263454 4.966816 3.566783 4.617688 4.322553 15 H 3.519222 4.012132 3.901364 3.069040 3.098294 16 H 3.069061 3.233911 3.098315 3.519267 3.901428 6 7 8 9 10 6 H 0.000000 7 C 4.543850 0.000000 8 C 3.612241 3.010564 0.000000 9 C 4.274412 2.490724 1.335460 0.000000 10 C 4.687883 1.335460 2.490724 1.468248 0.000000 11 H 5.286505 1.080038 4.090030 3.480647 2.127299 12 H 3.860188 4.090030 1.080038 2.127299 3.480647 13 H 4.966873 3.405119 2.112021 1.094399 2.162648 14 H 5.536300 2.112021 3.405119 2.162648 1.094399 15 H 3.233920 2.809940 1.081255 2.134154 2.799141 16 H 4.012171 1.081255 2.809940 2.799141 2.134154 11 12 13 14 15 11 H 0.000000 12 H 5.169086 0.000000 13 H 4.289225 2.479547 0.000000 14 H 2.479547 4.289225 2.369722 0.000000 15 H 3.847776 1.804393 3.097504 3.858668 0.000000 16 H 1.804393 3.847776 3.858668 3.097504 2.234350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405351 2.1670155 1.6077864 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371697480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450350514E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361852 0.000000607 0.000033332 2 1 0.000098779 -0.000000479 -0.000063320 3 1 -0.000037674 -0.000000935 0.000068710 4 6 0.000361855 -0.000000428 0.000033327 5 1 -0.000037673 0.000000920 0.000068709 6 1 0.000098779 0.000000524 -0.000063320 7 6 -0.000091348 -0.000000322 -0.000086910 8 6 -0.000091355 0.000000270 -0.000086916 9 6 -0.000290742 -0.000000239 0.000057072 10 6 -0.000290722 0.000000103 0.000057060 11 1 -0.000008727 0.000000007 -0.000006400 12 1 -0.000008731 -0.000000011 -0.000006399 13 1 -0.000040049 0.000000020 0.000016155 14 1 -0.000040043 -0.000000038 0.000016151 15 1 0.000007901 -0.000000073 -0.000018626 16 1 0.000007897 0.000000075 -0.000018623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361855 RMS 0.000103688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007205844 Magnitude of analytic gradient = 0.0007183719 Magnitude of difference = 0.0000063963 Angle between gradients (degrees)= 0.4779 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766081995 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 9.40601 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170438 0.664215 -0.426470 2 1 0 2.814550 1.262644 0.204012 3 1 0 1.518870 1.258098 -1.055939 4 6 0 2.170778 -0.663230 -0.426422 5 1 0 1.519514 -1.257493 -1.055849 6 1 0 2.815196 -1.261285 0.204103 7 6 0 -0.815051 1.505106 0.645343 8 6 0 -0.814325 -1.505452 0.645397 9 6 0 -1.458980 -0.734471 -0.234108 10 6 0 -1.459330 0.733783 -0.234137 11 1 0 -0.841998 2.584375 0.614240 12 1 0 -0.840758 -2.584734 0.614337 13 1 0 -2.050321 -1.185355 -1.037131 14 1 0 -2.050878 1.184353 -1.037184 15 1 0 -0.212690 -1.117224 1.455705 16 1 0 -0.213239 1.117198 1.455673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515591 1.083268 0.000000 6 H 2.126237 2.523929 3.100880 1.081899 1.807286 7 C 3.281619 3.664364 2.898716 3.842595 3.997024 8 C 3.842546 4.585402 3.996942 3.281611 2.898711 9 C 3.894355 4.737455 3.676048 3.635547 3.133725 10 C 3.635525 4.328708 3.133678 3.894393 3.676126 11 H 3.720869 3.909681 3.181541 4.550466 4.808938 12 H 4.550412 5.322778 4.808849 3.720848 3.181505 13 H 4.648507 5.585705 4.325498 4.296889 3.570613 14 H 4.296862 5.021861 3.570558 4.648545 4.325582 15 H 3.520711 4.049036 3.866369 3.070738 3.054195 16 H 3.070761 3.279530 3.054218 3.520759 3.866436 6 7 8 9 10 6 H 0.000000 7 C 4.585445 0.000000 8 C 3.664393 3.010558 0.000000 9 C 4.328757 2.490740 1.335485 0.000000 10 C 4.737502 1.335485 2.490740 1.468254 0.000000 11 H 5.322817 1.080053 4.090039 3.480675 2.127330 12 H 3.909707 4.090039 1.080053 2.127330 3.480675 13 H 5.021920 3.405171 2.112119 1.094452 2.162674 14 H 5.585751 2.112119 3.405171 2.162674 1.094452 15 H 3.279536 2.810008 1.081335 2.134293 2.799269 16 H 4.049077 1.081335 2.810008 2.799269 2.134293 11 12 13 14 15 11 H 0.000000 12 H 5.169109 0.000000 13 H 4.289281 2.479648 0.000000 14 H 2.479648 4.289281 2.369708 0.000000 15 H 3.847847 1.804427 3.097703 3.858846 0.000000 16 H 1.804427 3.847847 3.858846 3.097703 2.234422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526029 2.1420739 1.5921522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967140312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728129259E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339328 0.000303407 0.000040353 2 1 -0.000226771 -0.000206941 -0.000379916 3 1 0.000284010 -0.000202103 0.000381004 4 6 0.000339491 -0.000303240 0.000040370 5 1 0.000283904 0.000202271 0.000380985 6 1 -0.000226878 0.000206800 -0.000379934 7 6 -0.000098693 -0.000029437 -0.000109762 8 6 -0.000098711 0.000029389 -0.000109772 9 6 -0.000258867 -0.000025529 0.000076894 10 6 -0.000258861 0.000025399 0.000076875 11 1 -0.000007793 -0.000001882 -0.000006418 12 1 -0.000007796 0.000001879 -0.000006416 13 1 -0.000024082 0.000004942 0.000034917 14 1 -0.000024081 -0.000004947 0.000034903 15 1 -0.000007102 -0.000004123 -0.000037048 16 1 -0.000007099 0.000004114 -0.000037035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381004 RMS 0.000184129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000962 at pt 26 Maximum DWI gradient std dev = 0.511980217 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169930 0.664215 -0.426394 2 1 0 2.814964 1.262632 0.201614 3 1 0 1.517455 1.258076 -1.053423 4 6 0 2.170270 -0.663231 -0.426346 5 1 0 1.518099 -1.257470 -1.053333 6 1 0 2.815610 -1.261272 0.201704 7 6 0 -0.815010 1.505104 0.645442 8 6 0 -0.814284 -1.505450 0.645496 9 6 0 -1.458478 -0.734472 -0.234295 10 6 0 -1.458828 0.733784 -0.234324 11 1 0 -0.841924 2.584374 0.614320 12 1 0 -0.840684 -2.584734 0.614417 13 1 0 -2.049381 -1.185357 -1.037586 14 1 0 -2.049938 1.184356 -1.037638 15 1 0 -0.213119 -1.117223 1.456101 16 1 0 -0.213668 1.117197 1.456069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515546 1.082386 0.000000 6 H 2.125773 2.523904 3.099623 1.081002 1.805179 7 C 3.281127 3.665036 2.896128 3.842174 3.995129 8 C 3.842125 4.585929 3.995047 3.281118 2.896122 9 C 3.893402 4.737167 3.673880 3.634525 3.131193 10 C 3.634504 4.328398 3.131145 3.893440 3.673958 11 H 3.720398 3.910264 3.179167 4.550081 4.807343 12 H 4.550027 5.323193 4.807254 3.720377 3.179131 13 H 4.647263 5.584811 4.323532 4.295542 3.568243 14 H 4.295515 5.020871 3.568190 4.647301 4.323616 15 H 3.520828 4.050523 3.864537 3.070873 3.051892 16 H 3.070895 3.281375 3.051915 3.520876 3.864603 6 7 8 9 10 6 H 0.000000 7 C 4.585972 0.000000 8 C 3.665065 3.010554 0.000000 9 C 4.328447 2.490720 1.335449 0.000000 10 C 4.737214 1.335449 2.490720 1.468256 0.000000 11 H 5.323232 1.080054 4.090036 3.480664 2.127311 12 H 3.910290 4.090036 1.080054 2.127311 3.480664 13 H 5.020930 3.405119 2.112034 1.094413 2.162657 14 H 5.584857 2.112034 3.405119 2.162657 1.094413 15 H 3.281381 2.809990 1.081296 2.134211 2.799207 16 H 4.050564 1.081296 2.809990 2.799207 2.134211 11 12 13 14 15 11 H 0.000000 12 H 5.169108 0.000000 13 H 4.289244 2.479580 0.000000 14 H 2.479580 4.289244 2.369713 0.000000 15 H 3.847833 1.804399 3.097576 3.858744 0.000000 16 H 1.804399 3.847833 3.858744 3.097576 2.234420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527568 2.1430354 1.5926623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102817135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708550085E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343153 0.000000835 0.000033712 2 1 0.000092350 -0.000000659 -0.000065773 3 1 -0.000034338 -0.000001085 0.000071067 4 6 0.000343156 -0.000000667 0.000033706 5 1 -0.000034338 0.000001072 0.000071066 6 1 0.000092350 0.000000700 -0.000065774 7 6 -0.000086367 -0.000000125 -0.000085044 8 6 -0.000086371 0.000000076 -0.000085050 9 6 -0.000276033 -0.000000279 0.000054830 10 6 -0.000276010 0.000000149 0.000054816 11 1 -0.000008174 0.000000024 -0.000006366 12 1 -0.000008177 -0.000000029 -0.000006364 13 1 -0.000037941 0.000000026 0.000015578 14 1 -0.000037935 -0.000000044 0.000015574 15 1 0.000007341 -0.000000123 -0.000017992 16 1 0.000007336 0.000000125 -0.000017987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343156 RMS 0.000098749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870522 Magnitude of analytic gradient = 0.0006841504 Magnitude of difference = 0.0000079560 Angle between gradients (degrees)= 0.6191 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001144 at pt 92 Maximum DWI gradient std dev = 0.822337048 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.66725 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184909 0.664211 -0.425091 2 1 0 2.859699 1.262684 0.172423 3 1 0 1.502847 1.257922 -1.021766 4 6 0 2.185249 -0.663220 -0.425044 5 1 0 1.503492 -1.257322 -1.021676 6 1 0 2.860345 -1.261304 0.172513 7 6 0 -0.818745 1.505108 0.641801 8 6 0 -0.818019 -1.505455 0.641855 9 6 0 -1.470568 -0.734478 -0.231797 10 6 0 -1.470917 0.733785 -0.231827 11 1 0 -0.846140 2.584393 0.611067 12 1 0 -0.844902 -2.584754 0.611165 13 1 0 -2.069236 -1.185355 -1.029395 14 1 0 -2.069790 1.184345 -1.029450 15 1 0 -0.209147 -1.117279 1.446814 16 1 0 -0.209699 1.117254 1.446784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.083384 1.807528 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124272 3.100903 2.515244 1.083384 0.000000 6 H 2.126254 2.523988 3.100903 1.081913 1.807528 7 C 3.296559 3.716186 2.866766 3.855357 3.973784 8 C 3.855308 4.626940 3.973701 3.296551 2.866761 9 C 3.918700 4.785736 3.665366 3.661614 3.121267 10 C 3.661592 4.381482 3.121217 3.918737 3.665443 11 H 3.734699 3.958859 3.153317 4.561779 4.790135 12 H 4.561727 5.359043 4.790046 3.734680 3.153284 13 H 4.678015 5.633086 4.327752 4.328800 3.573461 14 H 4.328770 5.074495 3.573403 4.678050 4.327833 15 H 3.522675 4.087311 3.829672 3.072971 3.007688 16 H 3.072997 3.326612 3.007713 3.522726 3.829743 6 7 8 9 10 6 H 0.000000 7 C 4.626983 0.000000 8 C 3.716215 3.010563 0.000000 9 C 4.381532 2.490741 1.335475 0.000000 10 C 4.785782 1.335475 2.490741 1.468264 0.000000 11 H 5.359081 1.080070 4.090060 3.480695 2.127337 12 H 3.958888 4.090060 1.080070 2.127337 3.480695 13 H 5.074557 3.405174 2.112128 1.094466 2.162683 14 H 5.633129 2.112128 3.405174 2.162683 1.094466 15 H 3.326615 2.810083 1.081372 2.134351 2.799346 16 H 4.087356 1.081372 2.810083 2.799346 2.134351 11 12 13 14 15 11 H 0.000000 12 H 5.169147 0.000000 13 H 4.289298 2.479668 0.000000 14 H 2.479668 4.289298 2.369699 0.000000 15 H 3.847936 1.804433 3.097770 3.858931 0.000000 16 H 1.804432 3.847936 3.858931 3.097770 2.234533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650318 2.1183986 1.5771583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8715927932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018131294E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326407 0.000305810 0.000037208 2 1 -0.000252948 -0.000209043 -0.000366540 3 1 0.000307353 -0.000203214 0.000366049 4 6 0.000326572 -0.000305650 0.000037223 5 1 0.000307247 0.000203392 0.000366029 6 1 -0.000253057 0.000208890 -0.000366559 7 6 -0.000099051 -0.000028207 -0.000102836 8 6 -0.000099068 0.000028163 -0.000102849 9 6 -0.000244114 -0.000024596 0.000073624 10 6 -0.000244106 0.000024471 0.000073600 11 1 -0.000007722 -0.000001767 -0.000006082 12 1 -0.000007724 0.000001764 -0.000006079 13 1 -0.000022004 0.000004686 0.000033011 14 1 -0.000022004 -0.000004689 0.000032995 15 1 -0.000007892 -0.000003829 -0.000034405 16 1 -0.000007889 0.000003819 -0.000034388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366559 RMS 0.000182915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553224454 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184364 0.664212 -0.425006 2 1 0 2.860060 1.262670 0.169854 3 1 0 1.501418 1.257902 -1.019072 4 6 0 2.184704 -0.663220 -0.424959 5 1 0 1.502063 -1.257302 -1.018983 6 1 0 2.860707 -1.261290 0.169944 7 6 0 -0.818702 1.505106 0.641912 8 6 0 -0.817976 -1.505454 0.641966 9 6 0 -1.470029 -0.734479 -0.232006 10 6 0 -1.470378 0.733786 -0.232035 11 1 0 -0.846062 2.584393 0.611154 12 1 0 -0.844823 -2.584754 0.611252 13 1 0 -2.068226 -1.185357 -1.029904 14 1 0 -2.068780 1.184347 -1.029959 15 1 0 -0.209610 -1.117280 1.447259 16 1 0 -0.210161 1.117254 1.447229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515204 1.082496 0.000000 6 H 2.125785 2.523961 3.099637 1.081007 1.805402 7 C 3.296031 3.716841 2.864077 3.854906 3.971829 8 C 3.854857 4.627456 3.971746 3.296024 2.864072 9 C 3.917674 4.785370 3.663134 3.660517 3.118655 10 C 3.660494 4.381088 3.118605 3.917712 3.663212 11 H 3.734194 3.959424 3.150854 4.561366 4.788492 12 H 4.561314 5.359446 4.788404 3.734174 3.150820 13 H 4.676679 5.632074 4.325736 4.327355 3.571030 14 H 4.327325 5.073377 3.570972 4.676714 4.325817 15 H 3.522811 4.088863 3.827779 3.073126 3.005292 16 H 3.073151 3.328527 3.005316 3.522861 3.827849 6 7 8 9 10 6 H 0.000000 7 C 4.627500 0.000000 8 C 3.716871 3.010560 0.000000 9 C 4.381137 2.490723 1.335440 0.000000 10 C 4.785417 1.335440 2.490723 1.468265 0.000000 11 H 5.359485 1.080071 4.090059 3.480685 2.127319 12 H 3.959452 4.090059 1.080071 2.127319 3.480685 13 H 5.073438 3.405125 2.112045 1.094428 2.162667 14 H 5.632118 2.112045 3.405125 2.162667 1.094428 15 H 3.328530 2.810069 1.081335 2.134273 2.799288 16 H 4.088907 1.081335 2.810068 2.799288 2.134273 11 12 13 14 15 11 H 0.000000 12 H 5.169147 0.000000 13 H 4.289263 2.479601 0.000000 14 H 2.479601 4.289263 2.369704 0.000000 15 H 3.847924 1.804407 3.097648 3.858835 0.000000 16 H 1.804407 3.847924 3.858835 3.097648 2.234534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651623 2.1194078 1.5777000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856310628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998393669E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330241 0.000001082 0.000029378 2 1 0.000084086 -0.000000848 -0.000065660 3 1 -0.000028206 -0.000001206 0.000070080 4 6 0.000330246 -0.000000922 0.000029371 5 1 -0.000028206 0.000001196 0.000070078 6 1 0.000084087 0.000000885 -0.000065661 7 6 -0.000087442 0.000000014 -0.000078271 8 6 -0.000087440 -0.000000061 -0.000078279 9 6 -0.000261060 -0.000000304 0.000052398 10 6 -0.000261035 0.000000182 0.000052382 11 1 -0.000008110 0.000000037 -0.000005941 12 1 -0.000008113 -0.000000041 -0.000005939 13 1 -0.000035336 0.000000029 0.000014591 14 1 -0.000035329 -0.000000045 0.000014586 15 1 0.000005811 -0.000000162 -0.000016559 16 1 0.000005806 0.000000163 -0.000016553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330246 RMS 0.000094329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568606 Magnitude of analytic gradient = 0.0006535274 Magnitude of difference = 0.0000090862 Angle between gradients (degrees)= 0.7392 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001216 at pt 96 Maximum DWI gradient std dev = 0.856273482 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.92844 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199739 0.664208 -0.423911 2 1 0 2.903021 1.262717 0.139703 3 1 0 1.489398 1.257760 -0.986927 4 6 0 2.200080 -0.663209 -0.423864 5 1 0 1.490043 -1.257165 -0.986839 6 1 0 2.903668 -1.261318 0.139792 7 6 0 -0.822821 1.505114 0.638456 8 6 0 -0.822095 -1.505464 0.638509 9 6 0 -1.482136 -0.734487 -0.229478 10 6 0 -1.482483 0.733788 -0.229509 11 1 0 -0.850604 2.584416 0.608033 12 1 0 -0.849367 -2.584780 0.608132 13 1 0 -2.087715 -1.185356 -1.021862 14 1 0 -2.088264 1.184338 -1.021921 15 1 0 -0.206451 -1.117352 1.438376 16 1 0 -0.207006 1.117327 1.438349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100873 2.514925 1.083456 0.000000 6 H 2.126247 2.524036 3.100873 1.081887 1.807664 7 C 3.312343 3.766883 2.837148 3.868860 3.952355 8 C 3.868810 4.667775 3.952271 3.312336 2.837144 9 C 3.943394 4.832672 3.656882 3.688031 3.111372 10 C 3.688007 4.432689 3.111319 3.943430 3.656960 11 H 3.749227 4.006984 3.127223 4.573680 4.772839 12 H 4.573629 5.394727 4.772751 3.749210 3.127192 13 H 4.707515 5.678886 4.331948 4.360667 3.578650 14 H 4.360633 5.125275 3.578586 4.707546 4.332026 15 H 3.525878 4.125542 3.794621 3.076617 2.962989 16 H 3.076646 3.373409 2.963017 3.525933 3.794697 6 7 8 9 10 6 H 0.000000 7 C 4.667819 0.000000 8 C 3.766913 3.010578 0.000000 9 C 4.432741 2.490746 1.335463 0.000000 10 C 4.832717 1.335463 2.490746 1.468275 0.000000 11 H 5.394764 1.080088 4.090093 3.480715 2.127339 12 H 4.007014 4.090093 1.080088 2.127339 3.480715 13 H 5.125340 3.405179 2.112131 1.094478 2.162694 14 H 5.678926 2.112131 3.405179 2.162694 1.094478 15 H 3.373408 2.810180 1.081404 2.134407 2.799432 16 H 4.125590 1.081404 2.810179 2.799432 2.134407 11 12 13 14 15 11 H 0.000000 12 H 5.169197 0.000000 13 H 4.289311 2.479672 0.000000 14 H 2.479672 4.289311 2.369694 0.000000 15 H 3.848050 1.804437 3.097830 3.859023 0.000000 16 H 1.804437 3.848050 3.859023 3.097830 2.234679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772540 2.0944379 1.5620335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430305868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347808395E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316467 0.000295075 0.000029952 2 1 -0.000264450 -0.000202068 -0.000337419 3 1 0.000316339 -0.000195530 0.000335298 4 6 0.000316632 -0.000294922 0.000029964 5 1 0.000316235 0.000195707 0.000335276 6 1 -0.000264558 0.000201914 -0.000337440 7 6 -0.000102539 -0.000025583 -0.000090643 8 6 -0.000102550 0.000025542 -0.000090657 9 6 -0.000229021 -0.000022369 0.000068721 10 6 -0.000229010 0.000022248 0.000068692 11 1 -0.000007975 -0.000001583 -0.000005414 12 1 -0.000007977 0.000001580 -0.000005411 13 1 -0.000020133 0.000004195 0.000029805 14 1 -0.000020135 -0.000004197 0.000029785 15 1 -0.000008665 -0.000003346 -0.000030265 16 1 -0.000008661 0.000003336 -0.000030245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337440 RMS 0.000175941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.580192923 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199183 0.664208 -0.423814 2 1 0 2.903341 1.262703 0.137037 3 1 0 1.487992 1.257744 -0.984122 4 6 0 2.199524 -0.663210 -0.423767 5 1 0 1.488637 -1.257150 -0.984034 6 1 0 2.903988 -1.261304 0.137126 7 6 0 -0.822771 1.505114 0.638565 8 6 0 -0.822044 -1.505463 0.638618 9 6 0 -1.481593 -0.734487 -0.229696 10 6 0 -1.481941 0.733789 -0.229727 11 1 0 -0.850517 2.584417 0.608114 12 1 0 -0.849280 -2.584781 0.608213 13 1 0 -2.086705 -1.185358 -1.022390 14 1 0 -2.087254 1.184340 -1.022448 15 1 0 -0.206905 -1.117354 1.438830 16 1 0 -0.207459 1.117329 1.438802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099653 2.514894 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805612 7 C 3.311794 3.767520 2.834419 3.868390 3.950384 8 C 3.868340 4.668279 3.950300 3.311786 2.834415 9 C 3.942353 4.832279 3.654666 3.686918 3.108773 10 C 3.686894 4.432264 3.108721 3.942390 3.654744 11 H 3.748700 4.007530 3.124724 4.573249 4.771186 12 H 4.573198 5.395119 4.771098 3.748683 3.124694 13 H 4.706169 5.677837 4.329974 4.359213 3.576268 14 H 4.359180 5.124119 3.576206 4.706201 4.330052 15 H 3.525998 4.127102 3.792685 3.076753 2.960519 16 H 3.076782 3.375324 2.960546 3.526053 3.792760 6 7 8 9 10 6 H 0.000000 7 C 4.668323 0.000000 8 C 3.767549 3.010577 0.000000 9 C 4.432316 2.490730 1.335432 0.000000 10 C 4.832324 1.335432 2.490730 1.468276 0.000000 11 H 5.395157 1.080090 4.090094 3.480705 2.127322 12 H 4.007560 4.090094 1.080090 2.127322 3.480705 13 H 5.124184 3.405134 2.112056 1.094444 2.162679 14 H 5.677877 2.112056 3.405134 2.162679 1.094444 15 H 3.375324 2.810169 1.081372 2.134337 2.799380 16 H 4.127150 1.081372 2.810169 2.799380 2.134337 11 12 13 14 15 11 H 0.000000 12 H 5.169199 0.000000 13 H 4.289279 2.479611 0.000000 14 H 2.479611 4.289279 2.369698 0.000000 15 H 3.848043 1.804415 3.097721 3.858938 0.000000 16 H 1.804415 3.848043 3.858938 3.097721 2.234683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773742 2.0954472 1.5625781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569604632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329588582E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320077 0.000001256 0.000021472 2 1 0.000074639 -0.000000978 -0.000062785 3 1 -0.000020462 -0.000001243 0.000065789 4 6 0.000320084 -0.000001103 0.000021461 5 1 -0.000020462 0.000001236 0.000065787 6 1 0.000074640 0.000001011 -0.000062787 7 6 -0.000092461 0.000000085 -0.000067425 8 6 -0.000092455 -0.000000133 -0.000067434 9 6 -0.000244800 -0.000000304 0.000049399 10 6 -0.000244772 0.000000190 0.000049379 11 1 -0.000008370 0.000000041 -0.000005181 12 1 -0.000008373 -0.000000045 -0.000005179 13 1 -0.000032243 0.000000025 0.000013201 14 1 -0.000032234 -0.000000040 0.000013194 15 1 0.000003599 -0.000000180 -0.000014449 16 1 0.000003592 0.000000181 -0.000014442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320084 RMS 0.000089945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006264328 Magnitude of analytic gradient = 0.0006231580 Magnitude of difference = 0.0000093354 Angle between gradients (degrees)= 0.8017 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.873150565 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 10.18954 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215216 0.664205 -0.423075 2 1 0 2.944295 1.262742 0.106596 3 1 0 1.479303 1.257623 -0.952439 4 6 0 2.215556 -0.663199 -0.423029 5 1 0 1.479949 -1.257032 -0.952352 6 1 0 2.944942 -1.261325 0.106684 7 6 0 -0.827510 1.505122 0.635457 8 6 0 -0.826784 -1.505474 0.635509 9 6 0 -1.493742 -0.734495 -0.227153 10 6 0 -1.494088 0.733791 -0.227186 11 1 0 -0.855615 2.584441 0.605282 12 1 0 -0.854381 -2.584808 0.605382 13 1 0 -2.105660 -1.185361 -1.014671 14 1 0 -2.106203 1.184334 -1.014734 15 1 0 -0.204981 -1.117435 1.430668 16 1 0 -0.205541 1.117411 1.430645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807700 0.000000 4 C 1.327404 2.126219 2.124123 0.000000 5 H 2.124123 3.100796 2.514655 1.083484 0.000000 6 H 2.126219 2.524066 3.100796 1.081829 1.807700 7 C 3.329536 3.816406 2.811415 3.883588 3.933827 8 C 3.883538 4.707844 3.933741 3.329529 2.811413 9 C 3.968767 4.878167 3.651517 3.715151 3.105124 10 C 3.715124 4.482236 3.105068 3.968803 3.651594 11 H 3.764948 4.053997 3.104639 4.586577 4.757940 12 H 4.586527 5.429766 4.757853 3.764933 3.104612 13 H 4.737177 5.722979 4.338664 4.392676 3.586866 14 H 4.392636 5.174075 3.586796 4.737203 4.338738 15 H 3.530999 4.163693 3.762567 3.082454 2.921859 16 H 3.082489 3.419896 2.921891 3.531061 3.762649 6 7 8 9 10 6 H 0.000000 7 C 4.707889 0.000000 8 C 3.816436 3.010595 0.000000 9 C 4.482289 2.490752 1.335451 0.000000 10 C 4.878211 1.335451 2.490752 1.468287 0.000000 11 H 5.429802 1.080107 4.090128 3.480732 2.127335 12 H 4.054030 4.090128 1.080107 2.127335 3.480732 13 H 5.174146 3.405185 2.112130 1.094489 2.162706 14 H 5.723014 2.112129 3.405185 2.162706 1.094489 15 H 3.419891 2.810286 1.081430 2.134460 2.799520 16 H 4.163748 1.081430 2.810286 2.799520 2.134460 11 12 13 14 15 11 H 0.000000 12 H 5.169249 0.000000 13 H 4.289320 2.479662 0.000000 14 H 2.479662 4.289320 2.369695 0.000000 15 H 3.848178 1.804439 3.097883 3.859116 0.000000 16 H 1.804439 3.848178 3.859116 3.097882 2.234845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889062 2.0697159 1.5465613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060939249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725644088E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306085 0.000273085 0.000020232 2 1 -0.000260566 -0.000187189 -0.000297239 3 1 0.000309921 -0.000180464 0.000293920 4 6 0.000306245 -0.000272939 0.000020240 5 1 0.000309822 0.000180632 0.000293898 6 1 -0.000260668 0.000187043 -0.000297261 7 6 -0.000106701 -0.000021974 -0.000075028 8 6 -0.000106706 0.000021937 -0.000075047 9 6 -0.000212776 -0.000019199 0.000062249 10 6 -0.000212760 0.000019082 0.000062211 11 1 -0.000008337 -0.000001360 -0.000004522 12 1 -0.000008338 0.000001357 -0.000004518 13 1 -0.000018390 0.000003546 0.000025675 14 1 -0.000018393 -0.000003546 0.000025649 15 1 -0.000009223 -0.000002753 -0.000025241 16 1 -0.000009217 0.000002742 -0.000025216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309921 RMS 0.000163785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.588090046 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214675 0.664205 -0.422967 2 1 0 2.944593 1.262728 0.103904 3 1 0 1.477951 1.257612 -0.949588 4 6 0 2.215016 -0.663199 -0.422921 5 1 0 1.478597 -1.257021 -0.949501 6 1 0 2.945240 -1.261311 0.103992 7 6 0 -0.827450 1.505123 0.635551 8 6 0 -0.826723 -1.505475 0.635604 9 6 0 -1.493227 -0.734496 -0.227368 10 6 0 -1.493573 0.733792 -0.227400 11 1 0 -0.855520 2.584444 0.605346 12 1 0 -0.854285 -2.584810 0.605446 13 1 0 -2.104711 -1.185362 -1.015182 14 1 0 -2.105255 1.184336 -1.015245 15 1 0 -0.205391 -1.117439 1.431095 16 1 0 -0.205951 1.117415 1.431072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123714 3.099668 2.514634 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081019 1.805799 7 C 3.328983 3.817029 2.808701 3.883115 3.931880 8 C 3.883064 4.708341 3.931794 3.328976 2.808699 9 C 3.967765 4.877795 3.649382 3.714079 3.102619 10 C 3.714053 4.481835 3.102563 3.967800 3.649460 11 H 3.764418 4.054532 3.102159 4.586143 4.756312 12 H 4.586093 5.430153 4.756224 3.764403 3.102132 13 H 4.735896 5.721972 4.336807 4.391294 3.584626 14 H 4.391255 5.172968 3.584556 4.735923 4.336881 15 H 3.531079 4.165217 3.760607 3.082544 2.919339 16 H 3.082578 3.421756 2.919370 3.531140 3.760688 6 7 8 9 10 6 H 0.000000 7 C 4.708387 0.000000 8 C 3.817059 3.010597 0.000000 9 C 4.481889 2.490739 1.335424 0.000000 10 C 4.877840 1.335424 2.490739 1.468288 0.000000 11 H 5.430190 1.080108 4.090132 3.480724 2.127320 12 H 4.054565 4.090132 1.080108 2.127320 3.480724 13 H 5.173039 3.405147 2.112065 1.094461 2.162693 14 H 5.722009 2.112065 3.405147 2.162693 1.094461 15 H 3.421751 2.810281 1.081403 2.134401 2.799478 16 H 4.165271 1.081403 2.810281 2.799478 2.134401 11 12 13 14 15 11 H 0.000000 12 H 5.169254 0.000000 13 H 4.289292 2.479608 0.000000 14 H 2.479608 4.289292 2.369698 0.000000 15 H 3.848177 1.804422 3.097790 3.859045 0.000000 16 H 1.804422 3.848177 3.859045 3.097790 2.234854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890290 2.0706803 1.5470818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193823156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710128756E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309377 0.000001339 0.000011846 2 1 0.000064909 -0.000001032 -0.000057758 3 1 -0.000012566 -0.000001202 0.000059138 4 6 0.000309387 -0.000001193 0.000011832 5 1 -0.000012565 0.000001199 0.000059135 6 1 0.000064910 0.000001060 -0.000057761 7 6 -0.000098700 0.000000079 -0.000054160 8 6 -0.000098688 -0.000000127 -0.000054169 9 6 -0.000226637 -0.000000279 0.000045591 10 6 -0.000226604 0.000000174 0.000045565 11 1 -0.000008740 0.000000038 -0.000004208 12 1 -0.000008745 -0.000000042 -0.000004205 13 1 -0.000028778 0.000000016 0.000011505 14 1 -0.000028767 -0.000000029 0.000011496 15 1 0.000001108 -0.000000176 -0.000011928 16 1 0.000001098 0.000000176 -0.000011920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309387 RMS 0.000085238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933371 Magnitude of analytic gradient = 0.0005905460 Magnitude of difference = 0.0000087869 Angle between gradients (degrees)= 0.8065 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869174725 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.45058 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231456 0.664202 -0.422675 2 1 0 2.983488 1.262756 0.073688 3 1 0 1.472810 1.257515 -0.919036 4 6 0 2.231797 -0.663189 -0.422630 5 1 0 1.473457 -1.256925 -0.918951 6 1 0 2.984136 -1.261322 0.073774 7 6 0 -0.832942 1.505127 0.632914 8 6 0 -0.832214 -1.505481 0.632965 9 6 0 -1.505374 -0.734504 -0.224847 10 6 0 -1.505718 0.733795 -0.224881 11 1 0 -0.861304 2.584464 0.602926 12 1 0 -0.860071 -2.584833 0.603028 13 1 0 -2.122935 -1.185369 -1.007962 14 1 0 -2.123470 1.184334 -1.008032 15 1 0 -0.204978 -1.117520 1.423909 16 1 0 -0.205545 1.117496 1.423891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083484 1.807672 0.000000 4 C 1.327391 2.126179 2.124049 0.000000 5 H 2.124049 3.100697 2.514440 1.083484 0.000000 6 H 2.126179 2.524079 3.100697 1.081756 1.807672 7 C 3.348426 3.864791 2.790404 3.899793 3.918761 8 C 3.899741 4.747159 3.918673 3.348418 2.790402 9 C 3.994923 4.922200 3.649605 3.743080 3.102924 10 C 3.743051 4.530111 3.102863 3.994957 3.649682 11 H 3.782119 4.099930 3.086300 4.600683 4.745892 12 H 4.600634 5.464164 4.745804 3.782108 3.086278 13 H 4.766990 5.765313 4.347984 4.424813 3.598204 14 H 4.424766 5.220851 3.598125 4.767010 4.348053 15 H 3.538448 4.201800 3.734321 3.090953 2.885406 16 H 3.090996 3.466133 2.885445 3.538518 3.734412 6 7 8 9 10 6 H 0.000000 7 C 4.747206 0.000000 8 C 3.864821 3.010608 0.000000 9 C 4.530167 2.490756 1.335437 0.000000 10 C 4.922243 1.335437 2.490756 1.468299 0.000000 11 H 5.464200 1.080126 4.090159 3.480745 2.127325 12 H 4.099966 4.090159 1.080126 2.127325 3.480745 13 H 5.220929 3.405190 2.112126 1.094499 2.162721 14 H 5.765343 2.112126 3.405190 2.162721 1.094499 15 H 3.466121 2.810390 1.081448 2.134509 2.799607 16 H 4.201864 1.081448 2.810389 2.799607 2.134509 11 12 13 14 15 11 H 0.000000 12 H 5.169297 0.000000 13 H 4.289325 2.479640 0.000000 14 H 2.479640 4.289325 2.369703 0.000000 15 H 3.848306 1.804439 3.097928 3.859207 0.000000 16 H 1.804439 3.848306 3.859207 3.097928 2.235016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997033 2.0440743 1.5306826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582882359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156662149E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292500 0.000245747 0.000010155 2 1 -0.000246472 -0.000168432 -0.000254049 3 1 0.000293058 -0.000162064 0.000250130 4 6 0.000292652 -0.000245611 0.000010157 5 1 0.000292966 0.000162215 0.000250107 6 1 -0.000246568 0.000168301 -0.000254071 7 6 -0.000109220 -0.000017798 -0.000058255 8 6 -0.000109219 0.000017766 -0.000058280 9 6 -0.000195114 -0.000015479 0.000054503 10 6 -0.000195089 0.000015365 0.000054454 11 1 -0.000008603 -0.000001115 -0.000003547 12 1 -0.000008604 0.000001113 -0.000003542 13 1 -0.000016759 0.000002821 0.000021073 14 1 -0.000016763 -0.000002818 0.000021040 15 1 -0.000009386 -0.000002127 -0.000019953 16 1 -0.000009378 0.000002115 -0.000019921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293058 RMS 0.000148976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573709770 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230954 0.664203 -0.422559 2 1 0 2.983763 1.262744 0.071046 3 1 0 1.471556 1.257508 -0.916219 4 6 0 2.231295 -0.663189 -0.422514 5 1 0 1.472203 -1.256919 -0.916134 6 1 0 2.984412 -1.261310 0.071131 7 6 0 -0.832874 1.505129 0.632989 8 6 0 -0.832147 -1.505484 0.633040 9 6 0 -1.504908 -0.734504 -0.225049 10 6 0 -1.505252 0.733795 -0.225083 11 1 0 -0.861203 2.584467 0.602970 12 1 0 -0.859971 -2.584836 0.603071 13 1 0 -2.122088 -1.185369 -1.008432 14 1 0 -2.122624 1.184335 -1.008501 15 1 0 -0.205326 -1.117527 1.424287 16 1 0 -0.205893 1.117502 1.424269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.123682 3.099684 2.514427 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.347892 3.865392 2.787788 3.899336 3.916895 8 C 3.899284 4.747641 3.916807 3.347885 2.787787 9 C 3.994003 4.921875 3.647625 3.742098 3.100598 10 C 3.742069 4.529762 3.100538 3.994037 3.647703 11 H 3.781608 4.100447 3.083913 4.600265 4.744334 12 H 4.600216 5.464542 4.744246 3.781597 3.083891 13 H 4.765831 5.764396 4.346313 4.423564 3.596188 14 H 4.423518 5.219843 3.596110 4.765852 4.346382 15 H 3.538483 4.203242 3.732384 3.090990 2.882898 16 H 3.091031 3.467883 2.882936 3.538552 3.732474 6 7 8 9 10 6 H 0.000000 7 C 4.747689 0.000000 8 C 3.865422 3.010613 0.000000 9 C 4.529818 2.490746 1.335416 0.000000 10 C 4.921918 1.335416 2.490746 1.468300 0.000000 11 H 5.464578 1.080127 4.090165 3.480739 2.127312 12 H 4.100483 4.090165 1.080127 2.127312 3.480739 13 H 5.219921 3.405160 2.112073 1.094477 2.162710 14 H 5.764426 2.112073 3.405160 2.162710 1.094477 15 H 3.467872 2.810390 1.081427 2.134462 2.799575 16 H 4.203305 1.081427 2.810390 2.799575 2.134462 11 12 13 14 15 11 H 0.000000 12 H 5.169304 0.000000 13 H 4.289302 2.479595 0.000000 14 H 2.479595 4.289302 2.369705 0.000000 15 H 3.848311 1.804425 3.097854 3.859152 0.000000 16 H 1.804425 3.848311 3.859152 3.097854 2.235029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998335 2.0449545 1.5311565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705126100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144099604E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295489 0.000001307 0.000002515 2 1 0.000055758 -0.000000996 -0.000051670 3 1 -0.000005813 -0.000001091 0.000051546 4 6 0.000295503 -0.000001170 0.000002496 5 1 -0.000005812 0.000001090 0.000051543 6 1 0.000055760 0.000001019 -0.000051674 7 6 -0.000103533 0.000000020 -0.000040484 8 6 -0.000103515 -0.000000068 -0.000040497 9 6 -0.000206537 -0.000000239 0.000040963 10 6 -0.000206497 0.000000144 0.000040929 11 1 -0.000009016 0.000000029 -0.000003174 12 1 -0.000009020 -0.000000034 -0.000003171 13 1 -0.000025139 0.000000005 0.000009664 14 1 -0.000025125 -0.000000017 0.000009653 15 1 -0.000001246 -0.000000156 -0.000009324 16 1 -0.000001258 0.000000155 -0.000009314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295503 RMS 0.000079944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005559657 Magnitude of analytic gradient = 0.0005538680 Magnitude of difference = 0.0000076916 Angle between gradients (degrees)= 0.7641 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854825769 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.71160 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248419 0.664201 -0.422734 2 1 0 3.020725 1.262764 0.041279 3 1 0 1.469695 1.257433 -0.887038 4 6 0 2.248761 -0.663180 -0.422690 5 1 0 1.470344 -1.256843 -0.886955 6 1 0 3.021376 -1.261314 0.041363 7 6 0 -0.839134 1.505127 0.630883 8 6 0 -0.838405 -1.505484 0.630934 9 6 0 -1.516968 -0.734513 -0.222596 10 6 0 -1.517309 0.733798 -0.222632 11 1 0 -0.867691 2.584481 0.601028 12 1 0 -0.866462 -2.584853 0.601132 13 1 0 -2.139409 -1.185381 -1.001849 14 1 0 -2.139933 1.184339 -1.001929 15 1 0 -0.206514 -1.117602 1.418218 16 1 0 -0.207091 1.117577 1.418209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081685 0.000000 3 H 1.083472 1.807621 0.000000 4 C 1.327381 2.126136 2.123986 0.000000 5 H 2.123985 3.100600 2.514276 1.083472 0.000000 6 H 2.126136 2.524077 3.100601 1.081685 1.807621 7 C 3.369013 3.912146 2.774190 3.917482 3.907173 8 C 3.917427 4.785789 3.907081 3.369005 2.774190 9 C 4.021765 4.964817 3.650957 3.771716 3.104551 10 C 3.771682 4.576375 3.104484 4.021797 3.651034 11 H 3.800750 4.144881 3.072258 4.616012 4.736694 12 H 4.615965 5.497982 4.736606 3.800743 3.072242 13 H 4.796807 5.805903 4.359605 4.456922 3.612287 14 H 4.456864 5.265627 3.612195 4.796819 4.359666 15 H 3.548327 4.239950 3.710078 3.102228 2.853956 16 H 3.102281 3.512237 2.854003 3.548410 3.710181 6 7 8 9 10 6 H 0.000000 7 C 4.785840 0.000000 8 C 3.912176 3.010612 0.000000 9 C 4.576435 2.490757 1.335424 0.000000 10 C 4.964859 1.335424 2.490757 1.468311 0.000000 11 H 5.498018 1.080144 4.090180 3.480752 2.127309 12 H 4.144922 4.090179 1.080144 2.127309 3.480752 13 H 5.265715 3.405196 2.112121 1.094509 2.162738 14 H 5.805926 2.112121 3.405196 2.162738 1.094509 15 H 3.512216 2.810483 1.081460 2.134553 2.799689 16 H 4.240026 1.081460 2.810483 2.799689 2.134553 11 12 13 14 15 11 H 0.000000 12 H 5.169334 0.000000 13 H 4.289328 2.479610 0.000000 14 H 2.479610 4.289328 2.369720 0.000000 15 H 3.848425 1.804435 3.097967 3.859294 0.000000 16 H 1.804435 3.848425 3.859294 3.097967 2.235179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094862 2.0176330 1.5144708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996150623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714642097635E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274407 0.000219073 0.000001510 2 1 -0.000229133 -0.000149994 -0.000214525 3 1 0.000272568 -0.000144326 0.000210486 4 6 0.000274554 -0.000218948 0.000001507 5 1 0.000272481 0.000144458 0.000210460 6 1 -0.000229223 0.000149881 -0.000214550 7 6 -0.000108749 -0.000013609 -0.000042440 8 6 -0.000108737 0.000013585 -0.000042472 9 6 -0.000176139 -0.000011737 0.000046115 10 6 -0.000176103 0.000011628 0.000046053 11 1 -0.000008641 -0.000000872 -0.000002619 12 1 -0.000008643 0.000000870 -0.000002613 13 1 -0.000015159 0.000002118 0.000016536 14 1 -0.000015162 -0.000002113 0.000016495 15 1 -0.000009164 -0.000001548 -0.000014990 16 1 -0.000009157 0.000001535 -0.000014952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274554 RMS 0.000134125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543829228 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247965 0.664201 -0.422617 2 1 0 3.020968 1.262753 0.038731 3 1 0 1.468569 1.257429 -0.884309 4 6 0 2.248307 -0.663180 -0.422573 5 1 0 1.469217 -1.256840 -0.884226 6 1 0 3.021618 -1.261303 0.038815 7 6 0 -0.839063 1.505130 0.630940 8 6 0 -0.838334 -1.505488 0.630991 9 6 0 -1.516558 -0.734513 -0.222779 10 6 0 -1.516899 0.733799 -0.222816 11 1 0 -0.867591 2.584485 0.601054 12 1 0 -0.866361 -2.584857 0.601158 13 1 0 -2.138672 -1.185381 -1.002269 14 1 0 -2.139197 1.184339 -1.002348 15 1 0 -0.206802 -1.117610 1.418545 16 1 0 -0.207378 1.117585 1.418535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099699 2.514269 1.082838 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806093 7 C 3.368514 3.912709 2.771732 3.917055 3.905428 8 C 3.917000 4.786245 3.905335 3.368507 2.771733 9 C 4.020941 4.964534 3.649169 3.770838 3.102449 10 C 3.770804 4.576072 3.102383 4.020974 3.649246 11 H 3.800274 4.145367 3.070019 4.615621 4.735241 12 H 4.615574 5.498341 4.735153 3.800267 3.070003 13 H 4.795784 5.805078 4.358145 4.455820 3.610527 14 H 4.455763 5.264722 3.610437 4.795797 4.358207 15 H 3.548325 4.241287 3.708209 3.102223 2.851523 16 H 3.102275 3.513851 2.851568 3.548407 3.708312 6 7 8 9 10 6 H 0.000000 7 C 4.786296 0.000000 8 C 3.912740 3.010618 0.000000 9 C 4.576132 2.490751 1.335407 0.000000 10 C 4.964576 1.335407 2.490751 1.468312 0.000000 11 H 5.498377 1.080145 4.090187 3.480748 2.127299 12 H 4.145408 4.090187 1.080145 2.127299 3.480748 13 H 5.264809 3.405174 2.112081 1.094492 2.162730 14 H 5.805102 2.112081 3.405174 2.162730 1.094492 15 H 3.513830 2.810488 1.081445 2.134518 2.799666 16 H 4.241362 1.081445 2.810488 2.799666 2.134518 11 12 13 14 15 11 H 0.000000 12 H 5.169342 0.000000 13 H 4.289311 2.479574 0.000000 14 H 2.479575 4.289311 2.369721 0.000000 15 H 3.848434 1.804425 3.097911 3.859254 0.000000 16 H 1.804425 3.848434 3.859254 3.097911 2.235195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096198 2.0184149 1.5148908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106312468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632036776E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277192 0.000001208 -0.000005065 2 1 0.000047629 -0.000000908 -0.000045613 3 1 -0.000000831 -0.000000954 0.000044314 4 6 0.000277211 -0.000001083 -0.000005092 5 1 -0.000000829 0.000000955 0.000044308 6 1 0.000047631 0.000000928 -0.000045617 7 6 -0.000105294 -0.000000055 -0.000028028 8 6 -0.000105266 0.000000009 -0.000028046 9 6 -0.000184990 -0.000000199 0.000035730 10 6 -0.000184939 0.000000115 0.000035686 11 1 -0.000009057 0.000000019 -0.000002218 12 1 -0.000009062 -0.000000023 -0.000002214 13 1 -0.000021523 -0.000000004 0.000007837 14 1 -0.000021505 -0.000000006 0.000007823 15 1 -0.000003175 -0.000000129 -0.000006909 16 1 -0.000003191 0.000000127 -0.000006896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277211 RMS 0.000073939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005137345 Magnitude of analytic gradient = 0.0005122672 Magnitude of difference = 0.0000065094 Angle between gradients (degrees)= 0.7083 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.848187835 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.97267 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265962 0.664201 -0.423224 2 1 0 3.056244 1.262766 0.009327 3 1 0 1.469427 1.257372 -0.856324 4 6 0 2.266305 -0.663172 -0.423182 5 1 0 1.470079 -1.256782 -0.856246 6 1 0 3.056897 -1.261301 0.009406 7 6 0 -0.846027 1.505122 0.629372 8 6 0 -0.845296 -1.505482 0.629422 9 6 0 -1.528435 -0.734522 -0.220439 10 6 0 -1.528772 0.733802 -0.220479 11 1 0 -0.874723 2.584492 0.599601 12 1 0 -0.873498 -2.584867 0.599709 13 1 0 -2.154975 -1.185397 -0.996409 14 1 0 -2.155483 1.184348 -0.996502 15 1 0 -0.209538 -1.117678 1.413634 16 1 0 -0.210129 1.117652 1.413636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.083464 1.807586 0.000000 4 C 1.327372 2.126100 2.123938 0.000000 5 H 2.123938 3.100525 2.514153 1.083464 0.000000 6 H 2.126100 2.524067 3.100526 1.081631 1.807586 7 C 3.391103 3.958649 2.762246 3.936493 3.898656 8 C 3.936433 4.823870 3.898557 3.391094 2.762249 9 C 4.049073 5.006119 3.655020 3.800822 3.109356 10 C 3.800783 4.621145 3.109280 4.049103 3.655096 11 H 3.820679 4.189020 3.062027 4.632436 4.730007 12 H 4.632390 5.531338 4.729918 3.820678 3.062020 13 H 4.826410 5.844810 4.372989 4.488767 3.628465 14 H 4.488694 5.308478 3.628355 4.826410 4.373041 15 H 3.560510 4.278308 3.689511 3.116130 2.827157 16 H 3.116199 3.558417 2.827216 3.560612 3.689634 6 7 8 9 10 6 H 0.000000 7 C 4.823926 0.000000 8 C 3.958680 3.010604 0.000000 9 C 4.621211 2.490756 1.335411 0.000000 10 C 5.006160 1.335411 2.490756 1.468323 0.000000 11 H 5.531373 1.080162 4.090189 3.480755 2.127290 12 H 4.189068 4.090189 1.080162 2.127290 3.480755 13 H 5.308581 3.405203 2.112117 1.094519 2.162758 14 H 5.844823 2.112117 3.405203 2.162758 1.094519 15 H 3.558381 2.810563 1.081466 2.134594 2.799764 16 H 4.278403 1.081466 2.810562 2.799764 2.134594 11 12 13 14 15 11 H 0.000000 12 H 5.169359 0.000000 13 H 4.289331 2.479575 0.000000 14 H 2.479575 4.289331 2.369745 0.000000 15 H 3.848530 1.804428 3.098002 3.859375 0.000000 16 H 1.804427 3.848529 3.859375 3.098002 2.235329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182148 1.9906774 1.4980742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318565186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714180925451E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252086 0.000197656 -0.000004828 2 1 -0.000215014 -0.000135121 -0.000182458 3 1 0.000254853 -0.000130222 0.000178551 4 6 0.000252238 -0.000197545 -0.000004837 5 1 0.000254763 0.000130331 0.000178521 6 1 -0.000215105 0.000135028 -0.000182488 7 6 -0.000105073 -0.000009802 -0.000028805 8 6 -0.000105049 0.000009789 -0.000028849 9 6 -0.000156274 -0.000008357 0.000037707 10 6 -0.000156223 0.000008250 0.000037622 11 1 -0.000008415 -0.000000645 -0.000001817 12 1 -0.000008417 0.000000644 -0.000001809 13 1 -0.000013531 0.000001501 0.000012425 14 1 -0.000013534 -0.000001493 0.000012373 15 1 -0.000008656 -0.000001057 -0.000010679 16 1 -0.000008649 0.000001044 -0.000010630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254853 RMS 0.000121225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.580179597 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265549 0.664201 -0.423109 2 1 0 3.056440 1.262757 0.006870 3 1 0 1.468425 1.257370 -0.853687 4 6 0 2.265892 -0.663172 -0.423068 5 1 0 1.469077 -1.256780 -0.853609 6 1 0 3.057093 -1.261292 0.006950 7 6 0 -0.845954 1.505126 0.629417 8 6 0 -0.845223 -1.505486 0.629467 9 6 0 -1.528070 -0.734522 -0.220607 10 6 0 -1.528407 0.733802 -0.220647 11 1 0 -0.874624 2.584497 0.599615 12 1 0 -0.873398 -2.584872 0.599724 13 1 0 -2.154327 -1.185397 -0.996789 14 1 0 -2.154836 1.184348 -0.996881 15 1 0 -0.209779 -1.117687 1.413920 16 1 0 -0.210369 1.117661 1.413922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806206 0.000000 4 C 1.327372 2.125797 2.123645 0.000000 5 H 2.123645 3.099712 2.514150 1.082891 0.000000 6 H 2.125797 2.524049 3.099712 1.081046 1.806206 7 C 3.390637 3.959165 2.759952 3.936093 3.897033 8 C 3.936034 4.824290 3.896933 3.390629 2.759955 9 C 4.048330 5.005856 3.653410 3.800030 3.107464 10 C 3.799991 4.620863 3.107389 4.048360 3.653487 11 H 3.820234 4.189464 3.059941 4.632071 4.728658 12 H 4.632024 5.531668 4.728569 3.820233 3.059933 13 H 4.825497 5.844047 4.371718 4.487785 3.626934 14 H 4.487713 5.307642 3.626825 4.825498 4.371771 15 H 3.560484 4.279543 3.687724 3.116096 2.824817 16 H 3.116164 3.559900 2.824875 3.560585 3.687846 6 7 8 9 10 6 H 0.000000 7 C 4.824346 0.000000 8 C 3.959196 3.010613 0.000000 9 C 4.620930 2.490752 1.335399 0.000000 10 C 5.005898 1.335399 2.490752 1.468324 0.000000 11 H 5.531704 1.080163 4.090198 3.480753 2.127283 12 H 4.189512 4.090198 1.080162 2.127283 3.480753 13 H 5.307745 3.405187 2.112088 1.094507 2.162752 14 H 5.844060 2.112088 3.405187 2.162752 1.094507 15 H 3.559865 2.810572 1.081455 2.134569 2.799750 16 H 4.279637 1.081455 2.810572 2.799750 2.134569 11 12 13 14 15 11 H 0.000000 12 H 5.169369 0.000000 13 H 4.289317 2.479548 0.000000 14 H 2.479548 4.289318 2.369745 0.000000 15 H 3.848542 1.804422 3.097962 3.859349 0.000000 16 H 1.804421 3.848542 3.859349 3.097962 2.235349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183444 1.9913761 1.4984496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418316558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172622352E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254796 0.000001112 -0.000010381 2 1 0.000040533 -0.000000825 -0.000040227 3 1 0.000002435 -0.000000842 0.000038132 4 6 0.000254823 -0.000001001 -0.000010417 5 1 0.000002439 0.000000843 0.000038126 6 1 0.000040536 0.000000843 -0.000040233 7 6 -0.000103612 -0.000000111 -0.000017564 8 6 -0.000103571 0.000000068 -0.000017588 9 6 -0.000162734 -0.000000163 0.000030196 10 6 -0.000162666 0.000000089 0.000030136 11 1 -0.000008832 0.000000011 -0.000001409 12 1 -0.000008838 -0.000000015 -0.000001403 13 1 -0.000018070 -0.000000010 0.000006130 14 1 -0.000018047 0.000000002 0.000006110 15 1 -0.000004585 -0.000000105 -0.000004814 16 1 -0.000004607 0.000000104 -0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254823 RMS 0.000067290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004672297 Magnitude of analytic gradient = 0.0004661954 Magnitude of difference = 0.0000056042 Angle between gradients (degrees)= 0.6762 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860520692 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.23380 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283912 0.664201 -0.424092 2 1 0 3.090301 1.262766 -0.022455 3 1 0 1.471402 1.257325 -0.826501 4 6 0 2.284258 -0.663164 -0.424054 5 1 0 1.472058 -1.256735 -0.826429 6 1 0 3.090958 -1.261286 -0.022382 7 6 0 -0.853533 1.505113 0.628368 8 6 0 -0.852798 -1.505476 0.628415 9 6 0 -1.539683 -0.734530 -0.218416 10 6 0 -1.540013 0.733805 -0.218462 11 1 0 -0.882320 2.584498 0.598635 12 1 0 -0.881099 -2.584876 0.598750 13 1 0 -2.169544 -1.185417 -0.991701 14 1 0 -2.170027 1.184360 -0.991815 15 1 0 -0.213955 -1.117748 1.410154 16 1 0 -0.214568 1.117721 1.410174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081599 0.000000 3 H 1.083467 1.807582 0.000000 4 C 1.327365 2.126075 2.123906 0.000000 5 H 2.123906 3.100478 2.514059 1.083467 0.000000 6 H 2.126075 2.524052 3.100479 1.081599 1.807582 7 C 3.414435 4.004513 2.753791 3.956608 3.892635 8 C 3.956541 4.861566 3.892526 3.414425 2.753797 9 C 4.076595 5.046220 3.661132 3.830130 3.116562 10 C 3.830082 4.664550 3.116474 4.076621 3.661208 11 H 3.841683 4.232545 3.054899 4.649776 4.725354 12 H 4.649731 5.564374 4.725263 3.841690 3.054905 13 H 4.855567 5.882091 4.387569 4.520101 3.646048 14 H 4.520005 5.349472 3.645910 4.855548 4.387605 15 H 3.574792 4.317096 3.672060 3.132416 2.804329 16 H 3.132509 3.604944 2.804408 3.574923 3.672212 6 7 8 9 10 6 H 0.000000 7 C 4.861630 0.000000 8 C 4.004545 3.010589 0.000000 9 C 4.664626 2.490752 1.335399 0.000000 10 C 5.046259 1.335399 2.490752 1.468335 0.000000 11 H 5.564409 1.080178 4.090189 3.480753 2.127269 12 H 4.232604 4.090189 1.080178 2.127269 3.480753 13 H 5.349599 3.405210 2.112115 1.094528 2.162780 14 H 5.882087 2.112115 3.405210 2.162780 1.094528 15 H 3.604887 2.810632 1.081467 2.134632 2.799834 16 H 4.317221 1.081466 2.810631 2.799834 2.134632 11 12 13 14 15 11 H 0.000000 12 H 5.169374 0.000000 13 H 4.289332 2.479538 0.000000 14 H 2.479538 4.289332 2.369777 0.000000 15 H 3.848623 1.804418 3.098034 3.859453 0.000000 16 H 1.804417 3.848623 3.859453 3.098033 2.235470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259106 1.9635257 1.4816529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9574498189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713771255044E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226700 0.000183214 -0.000008865 2 1 -0.000207429 -0.000125053 -0.000158210 3 1 0.000243262 -0.000120811 0.000154542 4 6 0.000226869 -0.000183120 -0.000008883 5 1 0.000243166 0.000120899 0.000154505 6 1 -0.000207526 0.000124979 -0.000158245 7 6 -0.000098726 -0.000006536 -0.000017634 8 6 -0.000098683 0.000006539 -0.000017695 9 6 -0.000136065 -0.000005491 0.000029676 10 6 -0.000135987 0.000005383 0.000029559 11 1 -0.000007959 -0.000000445 -0.000001159 12 1 -0.000007962 0.000000445 -0.000001147 13 1 -0.000011869 0.000000989 0.000008874 14 1 -0.000011869 -0.000000977 0.000008804 15 1 -0.000007963 -0.000000661 -0.000007093 16 1 -0.000007959 0.000000646 -0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243262 RMS 0.000111114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575464301 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283520 0.664201 -0.423979 2 1 0 3.090445 1.262758 -0.024874 3 1 0 1.470492 1.257325 -0.823900 4 6 0 2.283866 -0.663164 -0.423940 5 1 0 1.471148 -1.256735 -0.823828 6 1 0 3.091103 -1.261278 -0.024801 7 6 0 -0.853458 1.505118 0.628406 8 6 0 -0.852723 -1.505481 0.628453 9 6 0 -1.539343 -0.734530 -0.218576 10 6 0 -1.539673 0.733805 -0.218622 11 1 0 -0.882220 2.584504 0.598643 12 1 0 -0.880999 -2.584881 0.598757 13 1 0 -2.168947 -1.185416 -0.992059 14 1 0 -2.169432 1.184360 -0.992172 15 1 0 -0.214164 -1.117759 1.410418 16 1 0 -0.214777 1.117732 1.410438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806301 0.000000 4 C 1.327365 2.125794 2.123634 0.000000 5 H 2.123634 3.099725 2.514059 1.082934 0.000000 6 H 2.125794 2.524036 3.099725 1.081057 1.806301 7 C 3.413984 4.004982 2.751606 3.956220 3.891093 8 C 3.956154 4.861950 3.890983 3.413974 2.751612 9 C 4.075895 5.045950 3.659645 3.829385 3.114816 10 C 3.829337 4.664261 3.114728 4.075921 3.659722 11 H 3.841253 4.232949 3.052914 4.649422 4.724074 12 H 4.649377 5.564676 4.723983 3.841260 3.052920 13 H 4.854715 5.881344 4.386431 4.519187 3.644678 14 H 4.519091 5.348656 3.644542 4.854698 4.386468 15 H 3.574747 4.318260 3.670322 3.132360 2.802043 16 H 3.132453 3.606334 2.802121 3.574877 3.670474 6 7 8 9 10 6 H 0.000000 7 C 4.862014 0.000000 8 C 4.005014 3.010599 0.000000 9 C 4.664337 2.490751 1.335392 0.000000 10 C 5.045990 1.335392 2.490751 1.468335 0.000000 11 H 5.564711 1.080179 4.090200 3.480753 2.127264 12 H 4.233007 4.090199 1.080179 2.127264 3.480753 13 H 5.348782 3.405200 2.112095 1.094521 2.162776 14 H 5.881341 2.112095 3.405200 2.162776 1.094521 15 H 3.606278 2.810645 1.081460 2.134616 2.799828 16 H 4.318384 1.081460 2.810644 2.799828 2.134616 11 12 13 14 15 11 H 0.000000 12 H 5.169385 0.000000 13 H 4.289323 2.479518 0.000000 14 H 2.479518 4.289323 2.369775 0.000000 15 H 3.848640 1.804414 3.098007 3.859438 0.000000 16 H 1.804414 3.848639 3.859438 3.098007 2.235491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260310 1.9641750 1.4820033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9667609464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764005489E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229481 0.000001079 -0.000013640 2 1 0.000034257 -0.000000791 -0.000035657 3 1 0.000004402 -0.000000789 0.000033097 4 6 0.000229518 -0.000000984 -0.000013690 5 1 0.000004407 0.000000790 0.000033089 6 1 0.000034262 0.000000805 -0.000035666 7 6 -0.000099031 -0.000000134 -0.000009115 8 6 -0.000098969 0.000000098 -0.000009151 9 6 -0.000140462 -0.000000135 0.000024633 10 6 -0.000140365 0.000000072 0.000024546 11 1 -0.000008382 0.000000006 -0.000000754 12 1 -0.000008389 -0.000000009 -0.000000746 13 1 -0.000014847 -0.000000013 0.000004584 14 1 -0.000014814 0.000000006 0.000004556 15 1 -0.000005520 -0.000000088 -0.000003055 16 1 -0.000005550 0.000000086 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229518 RMS 0.000060200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004178689 Magnitude of analytic gradient = 0.0004170753 Magnitude of difference = 0.0000051567 Angle between gradients (degrees)= 0.6993 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.868031824 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 11.49498 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466763 0.698466 -0.243295 2 1 0 2.020483 1.244879 0.510591 3 1 0 1.329251 1.240596 -1.171642 4 6 0 1.466895 -0.697848 -0.243122 5 1 0 1.329845 -1.240082 -1.171515 6 1 0 2.021170 -1.243920 0.510639 7 6 0 -0.336259 1.405298 0.509538 8 6 0 -0.335348 -1.405355 0.509441 9 6 0 -1.235042 -0.700032 -0.283139 10 6 0 -1.235324 0.699422 -0.283207 11 1 0 -0.234565 2.477365 0.401708 12 1 0 -0.233510 -2.477451 0.401840 13 1 0 -1.824618 -1.226005 -1.033299 14 1 0 -1.825033 1.225049 -1.033518 15 1 0 -0.051087 -1.044048 1.493708 16 1 0 -0.051574 1.044208 1.493755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083290 0.000000 3 H 1.083809 1.818716 0.000000 4 C 1.396315 2.156092 2.153755 0.000000 5 H 2.153673 3.079203 2.480678 1.083842 0.000000 6 H 2.156072 2.488799 3.079227 1.083314 1.818677 7 C 2.077800 2.362195 2.372218 2.870730 3.549631 8 C 2.870589 3.545939 3.549365 2.077257 2.371876 9 C 3.042554 3.874420 3.336326 2.702234 2.767582 10 C 2.702381 3.395279 2.767532 3.042361 3.336294 11 H 2.544607 2.572182 2.539793 3.659611 4.329183 12 H 3.659724 4.352936 4.329197 2.544473 2.539805 13 H 3.893698 4.824279 4.006264 3.425987 3.157521 14 H 3.426027 4.143990 3.157345 3.893463 4.006141 15 H 2.890917 3.239924 3.772138 2.332532 3.008125 16 H 2.332858 2.302237 3.008253 2.890891 3.772262 6 7 8 9 10 6 H 0.000000 7 C 3.546242 0.000000 8 C 2.362042 2.810654 0.000000 9 C 3.395411 2.422512 1.391083 0.000000 10 C 3.874471 1.391051 2.422464 1.399454 0.000000 11 H 4.352949 1.082264 3.885522 3.400856 2.152141 12 H 2.572357 3.885602 1.082284 2.152088 3.400801 13 H 4.144171 3.394012 2.151776 1.089489 2.148761 14 H 4.824262 2.151734 3.393952 2.148742 1.089498 15 H 2.302309 2.655035 1.086338 2.162703 2.756724 16 H 3.240110 1.086331 2.655139 2.756869 2.162807 11 12 13 14 15 11 H 0.000000 12 H 4.954817 0.000000 13 H 4.278138 2.481404 0.000000 14 H 2.481483 4.278049 2.451054 0.000000 15 H 3.691406 1.811105 3.092618 3.831782 0.000000 16 H 1.811074 3.691540 3.831913 3.092728 2.088256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150168 3.9048178 2.4738555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1654866112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.002129 0.000000 0.000314 Rot= 0.999953 -0.000002 0.009672 0.000001 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111546875036 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014029104 0.008217813 0.005686958 2 1 0.000800511 -0.000328977 -0.000477270 3 1 0.000848980 -0.000314740 -0.000217868 4 6 -0.013982536 -0.008243886 0.005643461 5 1 0.000845274 0.000313051 -0.000214389 6 1 0.000786729 0.000332396 -0.000471001 7 6 0.015882096 -0.003632197 -0.003197835 8 6 0.015845400 0.003641283 -0.003171364 9 6 -0.002166122 0.005766900 -0.002655726 10 6 -0.002187806 -0.005753078 -0.002637181 11 1 0.000240138 -0.000200033 -0.000172685 12 1 0.000262459 0.000207413 -0.000177226 13 1 -0.000441243 -0.000179414 0.000565246 14 1 -0.000443207 0.000179902 0.000566793 15 1 -0.001124604 -0.000424464 0.000469425 16 1 -0.001136966 0.000418029 0.000460660 ------------------------------------------------------------------- Cartesian Forces: Max 0.015882096 RMS 0.005083207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021859 at pt 43 Maximum DWI gradient std dev = 0.034124713 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 0.26131 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451317 0.707154 -0.237007 2 1 0 2.032385 1.241499 0.505241 3 1 0 1.340582 1.237344 -1.176034 4 6 0 1.451494 -0.706555 -0.236869 5 1 0 1.341159 -1.236855 -1.175904 6 1 0 2.032974 -1.240529 0.505347 7 6 0 -0.318943 1.401307 0.505736 8 6 0 -0.318063 -1.401353 0.505669 9 6 0 -1.237329 -0.693834 -0.285962 10 6 0 -1.237632 0.693234 -0.286016 11 1 0 -0.231829 2.475162 0.399580 12 1 0 -0.230593 -2.475206 0.399656 13 1 0 -1.830997 -1.228780 -1.025983 14 1 0 -1.831452 1.227830 -1.026179 15 1 0 -0.065646 -1.049118 1.502226 16 1 0 -0.066199 1.049215 1.502241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083557 0.000000 3 H 1.084037 1.818046 0.000000 4 C 1.413709 2.164042 2.161730 0.000000 5 H 2.161674 3.073480 2.474200 1.084056 0.000000 6 H 2.163997 2.482029 3.073484 1.083574 1.818028 7 C 2.041405 2.356752 2.368387 2.851138 3.541715 8 C 2.850978 3.536845 3.541462 2.040941 2.368072 9 C 3.032158 3.881050 3.341752 2.689301 2.781271 10 C 2.689432 3.408767 2.781255 3.032033 3.341752 11 H 2.522712 2.580649 2.547004 3.655403 4.328454 12 H 3.655348 4.352713 4.328327 2.522440 2.546822 13 H 3.891518 4.834526 4.020348 3.416163 3.175707 14 H 3.416207 4.156281 3.175587 3.891348 4.020268 15 H 2.900103 3.262305 3.791894 2.333134 3.030961 16 H 2.333419 2.331316 3.031103 2.900108 3.791996 6 7 8 9 10 6 H 0.000000 7 C 3.537062 0.000000 8 C 2.356531 2.802660 0.000000 9 C 3.408802 2.420709 1.404391 0.000000 10 C 3.881052 1.404361 2.420676 1.387068 0.000000 11 H 4.352802 1.082600 3.878926 3.394633 2.157996 12 H 2.580568 3.878970 1.082612 2.157980 3.394597 13 H 4.156366 3.398504 2.159794 1.089146 2.143308 14 H 4.834476 2.159755 3.398457 2.143291 1.089154 15 H 2.331225 2.657392 1.086697 2.167184 2.758107 16 H 3.262400 1.086679 2.657419 2.758158 2.167220 11 12 13 14 15 11 H 0.000000 12 H 4.950368 0.000000 13 H 4.278873 2.479378 0.000000 14 H 2.479399 4.278812 2.456610 0.000000 15 H 3.696484 1.810137 3.088784 3.833457 0.000000 16 H 1.810144 3.696520 3.833495 3.088839 2.098332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259536 3.9385516 2.4888702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2416000202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000203 -0.000001 0.000167 Rot= 1.000000 0.000000 -0.000055 -0.000001 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) = 0.107285220912 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-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=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 -0.029524863 0.016276027 0.012107365 2 1 0.001762837 -0.000649533 -0.000958838 3 1 0.001758253 -0.000633742 -0.000539399 4 6 -0.029494767 -0.016297868 0.012086651 5 1 0.001758581 0.000632937 -0.000540395 6 1 0.001759642 0.000649056 -0.000956360 7 6 0.032948314 -0.007842288 -0.007444450 8 6 0.032930396 0.007862360 -0.007425019 9 6 -0.004038960 0.010464026 -0.005180587 10 6 -0.004052547 -0.010458443 -0.005172832 11 1 0.000483108 -0.000405626 -0.000358179 12 1 0.000490250 0.000406771 -0.000361222 13 1 -0.001043049 -0.000453009 0.001254241 14 1 -0.001046837 0.000453050 0.001256155 15 1 -0.002344433 -0.000871374 0.001117430 16 1 -0.002345923 0.000867656 0.001115439 ------------------------------------------------------------------- Cartesian Forces: Max 0.032948314 RMS 0.010520026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013496 at pt 17 Maximum DWI gradient std dev = 0.010519393 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.52261 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435708 0.715675 -0.230569 2 1 0 2.043793 1.237608 0.499597 3 1 0 1.351442 1.233511 -1.179823 4 6 0 1.435898 -0.715087 -0.230440 5 1 0 1.352022 -1.233023 -1.179696 6 1 0 2.044366 -1.236637 0.499710 7 6 0 -0.301557 1.397220 0.501701 8 6 0 -0.300685 -1.397256 0.501643 9 6 0 -1.239431 -0.688476 -0.288693 10 6 0 -1.239739 0.687879 -0.288744 11 1 0 -0.228833 2.472829 0.397358 12 1 0 -0.227567 -2.472865 0.397420 13 1 0 -1.837934 -1.231845 -1.017958 14 1 0 -1.838410 1.230895 -1.018145 15 1 0 -0.080099 -1.054441 1.509742 16 1 0 -0.080658 1.054518 1.509749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.084591 1.816540 0.000000 4 C 1.430761 2.171521 2.169215 0.000000 5 H 2.169163 3.066364 2.466534 1.084611 0.000000 6 H 2.171473 2.474245 3.066367 1.084143 1.816524 7 C 2.004697 2.350775 2.363626 2.831363 3.532647 8 C 2.831196 3.526909 3.532391 2.004251 2.363327 9 C 3.021818 3.887256 3.346755 2.676095 2.793930 10 C 2.676224 3.421296 2.793914 3.021712 3.346772 11 H 2.500516 2.588639 2.553561 3.650789 4.326608 12 H 3.650704 4.351680 4.326452 2.500222 2.553352 13 H 3.889672 4.844479 4.034390 3.406641 3.194054 14 H 3.406696 4.168343 3.193948 3.889527 4.034334 15 H 2.908550 3.284021 3.810222 2.332733 3.052203 16 H 2.333000 2.359496 3.052335 2.908556 3.810320 6 7 8 9 10 6 H 0.000000 7 C 3.527118 0.000000 8 C 2.350546 2.794476 0.000000 9 C 3.421313 2.419599 1.417125 0.000000 10 C 3.887257 1.417094 2.419571 1.376355 0.000000 11 H 4.351787 1.083103 3.872157 3.389074 2.163034 12 H 2.588513 3.872196 1.083117 2.163022 3.389043 13 H 4.168404 3.403205 2.167875 1.088707 2.138908 14 H 4.844435 2.167836 3.403165 2.138893 1.088714 15 H 2.359388 2.660043 1.087403 2.170795 2.759528 16 H 3.284098 1.087383 2.660054 2.759561 2.170823 11 12 13 14 15 11 H 0.000000 12 H 4.945694 0.000000 13 H 4.279829 2.477238 0.000000 14 H 2.477253 4.279775 2.462740 0.000000 15 H 3.701507 1.808572 3.083946 3.834662 0.000000 16 H 1.808584 3.701525 3.834681 3.083999 2.108959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371901 3.9734038 2.5037588 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3279834938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100360052168 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-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=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041988668 0.021939473 0.017470310 2 1 0.002373161 -0.000980534 -0.001336295 3 1 0.002314499 -0.000961929 -0.000662655 4 6 -0.041959379 -0.021965766 0.017454252 5 1 0.002315349 0.000962214 -0.000663285 6 1 0.002370634 0.000980612 -0.001335757 7 6 0.046303161 -0.011409451 -0.011367381 8 6 0.046286814 0.011434834 -0.011350631 9 6 -0.004976505 0.012412489 -0.006890404 10 6 -0.004987959 -0.012409236 -0.006884456 11 1 0.000727167 -0.000571016 -0.000530831 12 1 0.000731137 0.000572380 -0.000532895 13 1 -0.001586904 -0.000715419 0.001897760 14 1 -0.001591117 0.000715112 0.001899627 15 1 -0.003165579 -0.001236324 0.001416888 16 1 -0.003165812 0.001232561 0.001415753 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303161 RMS 0.014739553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021088 at pt 28 Maximum DWI gradient std dev = 0.006495555 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.78391 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419746 0.723741 -0.223882 2 1 0 2.054238 1.233184 0.493874 3 1 0 1.361351 1.229146 -1.182760 4 6 0 1.419946 -0.723163 -0.223758 5 1 0 1.361935 -1.228656 -1.182636 6 1 0 2.054802 -1.232213 0.493988 7 6 0 -0.284080 1.392853 0.497215 8 6 0 -0.283214 -1.392880 0.497162 9 6 0 -1.241175 -0.684129 -0.291220 10 6 0 -1.241487 0.683532 -0.291269 11 1 0 -0.225333 2.470272 0.394860 12 1 0 -0.224054 -2.470302 0.394915 13 1 0 -1.845322 -1.235244 -1.009176 14 1 0 -1.845815 1.234293 -1.009355 15 1 0 -0.093831 -1.059867 1.515996 16 1 0 -0.094391 1.059929 1.515999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085029 0.000000 3 H 1.085491 1.814169 0.000000 4 C 1.446904 2.178214 2.175920 0.000000 5 H 2.175870 3.057880 2.457803 1.085512 0.000000 6 H 2.178163 2.465397 3.057883 1.085050 1.814152 7 C 1.967412 2.343766 2.357235 2.810876 3.521871 8 C 2.810705 3.515666 3.521612 1.966977 2.356948 9 C 3.011168 3.892584 3.350912 2.662263 2.804873 10 C 2.662390 3.432255 2.804856 3.011076 3.350941 11 H 2.477800 2.595503 2.558680 3.645223 4.323191 12 H 3.645121 4.349279 4.323019 2.477497 2.558459 13 H 3.887799 4.853748 4.047976 3.397217 3.211951 14 H 3.397281 4.179727 3.211855 3.887672 4.047938 15 H 2.915365 3.304092 3.826281 2.330587 3.070889 16 H 2.330841 2.385658 3.071013 2.915371 3.826375 6 7 8 9 10 6 H 0.000000 7 C 3.515871 0.000000 8 C 2.343532 2.785733 0.000000 9 C 3.432261 2.418990 1.428834 0.000000 10 C 3.892587 1.428801 2.418967 1.367661 0.000000 11 H 4.349395 1.083863 3.864940 3.384211 2.166975 12 H 2.595355 3.864975 1.083879 2.166964 3.384182 13 H 4.179770 3.407871 2.175795 1.088201 2.135816 14 H 4.853711 2.175756 3.407837 2.135801 1.088208 15 H 2.385546 2.662695 1.088479 2.173387 2.760936 16 H 3.304157 1.088458 2.662698 2.760959 2.173413 11 12 13 14 15 11 H 0.000000 12 H 4.940574 0.000000 13 H 4.280950 2.474944 0.000000 14 H 2.474960 4.280900 2.469537 0.000000 15 H 3.706228 1.806407 3.078144 3.835364 0.000000 16 H 1.806424 3.706235 3.835374 3.078198 2.119797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498641 4.0106860 2.5191175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4356964932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.915820897878E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=8.14D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050535364 0.024460931 0.021354220 2 1 0.002529779 -0.001272812 -0.001559081 3 1 0.002448547 -0.001250530 -0.000574573 4 6 -0.050504479 -0.024488562 0.021339540 5 1 0.002449323 0.001251244 -0.000575111 6 1 0.002527618 0.001272932 -0.001559127 7 6 0.054832755 -0.014227331 -0.014784523 8 6 0.054813611 0.014255009 -0.014768802 9 6 -0.004799807 0.011841827 -0.007531974 10 6 -0.004810940 -0.011839662 -0.007526936 11 1 0.000999872 -0.000719492 -0.000700200 12 1 0.001002070 0.000720651 -0.000701608 13 1 -0.001976746 -0.000927683 0.002428164 14 1 -0.001981128 0.000927106 0.002429959 15 1 -0.003497472 -0.001458659 0.001365402 16 1 -0.003497639 0.001455031 0.001364650 ------------------------------------------------------------------- Cartesian Forces: Max 0.054832755 RMS 0.017441498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018821 at pt 45 Maximum DWI gradient std dev = 0.004527527 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.04521 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403451 0.731281 -0.216948 2 1 0 2.063410 1.228278 0.488223 3 1 0 1.370031 1.224303 -1.184749 4 6 0 1.403661 -0.730710 -0.216828 5 1 0 1.370617 -1.223810 -1.184627 6 1 0 2.063966 -1.227306 0.488336 7 6 0 -0.266561 1.388200 0.492254 8 6 0 -0.265702 -1.388219 0.492206 9 6 0 -1.242532 -0.680710 -0.293524 10 6 0 -1.242847 0.680114 -0.293572 11 1 0 -0.221192 2.467473 0.392022 12 1 0 -0.219908 -2.467500 0.392073 13 1 0 -1.853029 -1.238943 -0.999648 14 1 0 -1.853539 1.237989 -0.999821 15 1 0 -0.106525 -1.065280 1.520871 16 1 0 -0.107086 1.065329 1.520872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086195 0.000000 3 H 1.086659 1.810974 0.000000 4 C 1.461991 2.184033 2.181761 0.000000 5 H 2.181711 3.048135 2.448114 1.086680 0.000000 6 H 2.183980 2.455584 3.048139 1.086217 1.810954 7 C 1.929625 2.335457 2.348965 2.789664 3.509257 8 C 2.789490 3.502975 3.508999 1.929202 2.348689 9 C 3.000134 3.896744 3.353929 2.647777 2.813818 10 C 2.647902 3.441370 2.813800 3.000054 3.353968 11 H 2.454521 2.600820 2.561966 3.638575 4.318015 12 H 3.638461 4.345292 4.317834 2.454216 2.561741 13 H 3.885752 4.862040 4.060783 3.387793 3.228984 14 H 3.387864 4.190090 3.228898 3.885641 4.060762 15 H 2.920218 3.321956 3.839634 2.326414 3.086552 16 H 2.326656 2.409143 3.086670 2.920226 3.839726 6 7 8 9 10 6 H 0.000000 7 C 3.503177 0.000000 8 C 2.335222 2.776420 0.000000 9 C 3.441367 2.418751 1.439493 0.000000 10 C 3.896748 1.439460 2.418731 1.360823 0.000000 11 H 4.345414 1.084866 3.857251 3.379965 2.169902 12 H 2.600659 3.857284 1.084883 2.169890 3.379939 13 H 4.190118 3.412409 2.183465 1.087632 2.133927 14 H 4.862010 2.183426 3.412381 2.133914 1.087638 15 H 2.409028 2.665188 1.089852 2.174956 2.762215 16 H 3.322014 1.089831 2.665185 2.762231 2.174983 11 12 13 14 15 11 H 0.000000 12 H 4.934974 0.000000 13 H 4.282191 2.472514 0.000000 14 H 2.472532 4.282145 2.476933 0.000000 15 H 3.710498 1.803680 3.071392 3.835491 0.000000 16 H 1.803699 3.710498 3.835494 3.071449 2.130610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643295 4.0507008 2.5350996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5683838216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000063 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817021988016E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=3.89D-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=7.53D-09 Max=5.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055860056 0.024706221 0.023974768 2 1 0.002358543 -0.001500135 -0.001638061 3 1 0.002274656 -0.001475881 -0.000363154 4 6 -0.055826209 -0.024732996 0.023959917 5 1 0.002275207 0.001476768 -0.000363662 6 1 0.002356613 0.001500173 -0.001638345 7 6 0.059539872 -0.016319847 -0.017625730 8 6 0.059515777 0.016347059 -0.017609834 9 6 -0.003911882 0.010023608 -0.007434200 10 6 -0.003923369 -0.010021841 -0.007429725 11 1 0.001281353 -0.000844009 -0.000862685 12 1 0.001282249 0.000844966 -0.000863567 13 1 -0.002220551 -0.001085590 0.002844898 14 1 -0.002224954 0.001084824 0.002846645 15 1 -0.003458437 -0.001557336 0.001101596 16 1 -0.003458810 0.001554019 0.001101138 ------------------------------------------------------------------- Cartesian Forces: Max 0.059539872 RMS 0.018980920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013996 at pt 45 Maximum DWI gradient std dev = 0.003301903 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.30650 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386873 0.738262 -0.209783 2 1 0 2.071111 1.222960 0.482790 3 1 0 1.377292 1.219047 -1.185775 4 6 0 1.387093 -0.737699 -0.209668 5 1 0 1.377880 -1.218551 -1.185655 6 1 0 2.071661 -1.221989 0.482902 7 6 0 -0.249055 1.383291 0.486828 8 6 0 -0.248203 -1.383302 0.486785 9 6 0 -1.243498 -0.678081 -0.295605 10 6 0 -1.243817 0.677486 -0.295651 11 1 0 -0.216331 2.464441 0.388799 12 1 0 -0.215046 -2.464465 0.388848 13 1 0 -1.860949 -1.242900 -0.989377 14 1 0 -1.861474 1.241943 -0.989544 15 1 0 -0.117963 -1.070590 1.524342 16 1 0 -0.118525 1.070628 1.524342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087553 0.000000 3 H 1.088029 1.807072 0.000000 4 C 1.475961 2.188964 2.186718 0.000000 5 H 2.186670 3.037310 2.437598 1.088051 0.000000 6 H 2.188911 2.444949 3.037316 1.087576 1.807049 7 C 1.891451 2.325703 2.338714 2.767794 3.494810 8 C 2.767619 3.488816 3.494555 1.891043 2.338449 9 C 2.988686 3.899550 3.355598 2.632670 2.820624 10 C 2.632792 3.448516 2.820607 2.988617 3.355645 11 H 2.430690 2.604324 2.563186 3.630817 4.311014 12 H 3.630697 4.339636 4.310828 2.430389 2.562962 13 H 3.883442 4.869173 4.072587 3.378307 3.244863 14 H 3.378384 4.199209 3.244786 3.883347 4.072580 15 H 2.922955 3.337252 3.850060 2.320086 3.098955 16 H 2.320319 2.429515 3.099069 2.922965 3.850149 6 7 8 9 10 6 H 0.000000 7 C 3.489014 0.000000 8 C 2.325469 2.766593 0.000000 9 C 3.448506 2.418755 1.449166 0.000000 10 C 3.899557 1.449133 2.418739 1.355567 0.000000 11 H 4.339761 1.086079 3.849123 3.376230 2.171960 12 H 2.604155 3.849153 1.086096 2.171948 3.376206 13 H 4.199223 3.416763 2.190826 1.087008 2.133071 14 H 4.869149 2.190788 3.416739 2.133059 1.087014 15 H 2.429398 2.667424 1.091456 2.175569 2.763275 16 H 3.337305 1.091435 2.667417 2.763287 2.175596 11 12 13 14 15 11 H 0.000000 12 H 4.928907 0.000000 13 H 4.283517 2.469964 0.000000 14 H 2.469985 4.283474 2.484844 0.000000 15 H 3.714240 1.800461 3.063736 3.835005 0.000000 16 H 1.800483 3.714236 3.835002 3.063795 2.141218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807656 4.0935456 2.5517707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7277628938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712562625387E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-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=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-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 -0.058707008 0.023597759 0.025585523 2 1 0.001995993 -0.001656945 -0.001603653 3 1 0.001918064 -0.001634721 -0.000106136 4 6 -0.058669329 -0.023622093 0.025569578 5 1 0.001918407 0.001635664 -0.000106673 6 1 0.001994303 0.001656882 -0.001604040 7 6 0.061491185 -0.017700890 -0.019837978 8 6 0.061460896 0.017725637 -0.019821013 9 6 -0.002707086 0.007922848 -0.006937705 10 6 -0.002718873 -0.007921117 -0.006933543 11 1 0.001546044 -0.000936019 -0.001011931 12 1 0.001545907 0.000936759 -0.001012375 13 1 -0.002348501 -0.001192815 0.003165113 14 1 -0.002352835 0.001191943 0.003166835 15 1 -0.003183275 -0.001567277 0.000744148 16 1 -0.003183892 0.001564386 0.000743850 ------------------------------------------------------------------- Cartesian Forces: Max 0.061491185 RMS 0.019696130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010184 at pt 45 Maximum DWI gradient std dev = 0.002474413 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56779 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370069 0.744687 -0.202409 2 1 0 2.077260 1.217309 0.477699 3 1 0 1.383050 1.213440 -1.185887 4 6 0 1.370301 -0.744131 -0.202299 5 1 0 1.383639 -1.212941 -1.185769 6 1 0 2.077805 -1.216337 0.477810 7 6 0 -0.231608 1.378171 0.480963 8 6 0 -0.230766 -1.378176 0.480925 9 6 0 -1.244088 -0.676087 -0.297476 10 6 0 -1.244410 0.675492 -0.297521 11 1 0 -0.210722 2.461207 0.385157 12 1 0 -0.209439 -2.461229 0.385205 13 1 0 -1.869008 -1.247075 -0.978351 14 1 0 -1.869547 1.246115 -0.978512 15 1 0 -0.128027 -1.075745 1.526464 16 1 0 -0.128591 1.075774 1.526463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 H 1.089553 1.802627 0.000000 4 C 1.488818 2.193042 2.190820 0.000000 5 H 2.190773 3.025615 2.426381 1.089575 0.000000 6 H 2.192990 2.433646 3.025622 1.089077 1.802601 7 C 1.853016 2.314468 2.326509 2.745382 3.478631 8 C 2.745207 3.473260 3.478381 1.852626 2.326257 9 C 2.976819 3.900923 3.355807 2.617005 2.825283 10 C 2.617123 3.453697 2.825266 2.976761 3.355861 11 H 2.406361 2.605899 2.562267 3.622006 4.302227 12 H 3.621882 4.332342 4.302039 2.406068 2.562046 13 H 3.880827 4.875070 4.083269 3.368729 3.259433 14 H 3.368810 4.206979 3.259365 3.880747 4.083274 15 H 2.923571 3.349820 3.857534 2.311617 3.108080 16 H 2.311839 2.446573 3.108191 2.923585 3.857623 6 7 8 9 10 6 H 0.000000 7 C 3.473452 0.000000 8 C 2.314239 2.756347 0.000000 9 C 3.453681 2.418896 1.457963 0.000000 10 C 3.900932 1.457931 2.418885 1.351579 0.000000 11 H 4.332467 1.087466 3.840629 3.372899 2.173324 12 H 2.605728 3.840657 1.087483 2.173311 3.372877 13 H 4.206981 3.420905 2.197842 1.086344 2.133053 14 H 4.875052 2.197806 3.420886 2.133043 1.086350 15 H 2.446454 2.669364 1.093240 2.175334 2.764067 16 H 3.349871 1.093219 2.669356 2.764074 2.175361 11 12 13 14 15 11 H 0.000000 12 H 4.922436 0.000000 13 H 4.284906 2.467311 0.000000 14 H 2.467335 4.284866 2.493190 0.000000 15 H 3.717452 1.796849 3.055237 3.833906 0.000000 16 H 1.796872 3.717445 3.833898 3.055298 2.151519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992091 4.1391760 2.5691305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9139996429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606237703724E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-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=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-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 -0.059566943 0.021728259 0.026351517 2 1 0.001543464 -0.001746551 -0.001486022 3 1 0.001474456 -0.001732220 0.000145878 4 6 -0.059524868 -0.021748920 0.026333886 5 1 0.001474664 0.001733171 0.000145238 6 1 0.001542080 0.001746409 -0.001486439 7 6 0.061376897 -0.018387087 -0.021388878 8 6 0.061339737 0.018407887 -0.021370172 9 6 -0.001430967 0.006009469 -0.006255093 10 6 -0.001442714 -0.006007600 -0.006251097 11 1 0.001773011 -0.000990370 -0.001143387 12 1 0.001772019 0.000990890 -0.001143438 13 1 -0.002387873 -0.001254669 0.003403764 14 1 -0.002392048 0.001253754 0.003405502 15 1 -0.002775063 -0.001519571 0.000369500 16 1 -0.002775853 0.001517148 0.000369241 ------------------------------------------------------------------- Cartesian Forces: Max 0.061376897 RMS 0.019787593 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= -0.0038778767 Current lowest Hessian eigenvalue = 0.0003203559 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966293 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82909 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353095 0.750576 -0.194850 2 1 0 2.081862 1.211389 0.473048 3 1 0 1.387302 1.207528 -1.185172 4 6 0 1.353340 -0.750024 -0.194745 5 1 0 1.387892 -1.207025 -1.185056 6 1 0 2.082403 -1.210418 0.473156 7 6 0 -0.214262 1.372897 0.474691 8 6 0 -0.213432 -1.372897 0.474658 9 6 0 -1.244323 -0.674580 -0.299156 10 6 0 -1.244648 0.673986 -0.299200 11 1 0 -0.204371 2.457816 0.381065 12 1 0 -0.203093 -2.457837 0.381114 13 1 0 -1.877167 -1.251437 -0.966529 14 1 0 -1.877720 1.250474 -0.966684 15 1 0 -0.136684 -1.080735 1.527340 16 1 0 -0.137251 1.080757 1.527338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090659 0.000000 3 H 1.091198 1.797809 0.000000 4 C 1.500600 2.196322 2.194108 0.000000 5 H 2.194065 3.013242 2.414553 1.091219 0.000000 6 H 2.196273 2.421807 3.013250 1.090682 1.797783 7 C 1.814436 2.301798 2.312466 2.722557 3.460875 8 C 2.722386 3.456430 3.460632 1.814069 2.312228 9 C 2.964546 3.900857 3.354520 2.600855 2.827874 10 C 2.600966 3.456998 2.827857 2.964500 3.354580 11 H 2.381607 2.605553 2.559246 3.612238 4.291748 12 H 3.612114 4.323504 4.291562 2.381327 2.559032 13 H 3.877904 4.879734 4.092807 3.359054 3.272665 14 H 3.359136 4.213389 3.272606 3.877838 4.092824 15 H 2.922171 3.359659 3.862176 2.301112 3.114060 16 H 2.301322 2.460296 3.114168 2.922190 3.862265 6 7 8 9 10 6 H 0.000000 7 C 3.456615 0.000000 8 C 2.301577 2.745794 0.000000 9 C 3.456977 2.419096 1.466004 0.000000 10 C 3.900869 1.465973 2.419089 1.348566 0.000000 11 H 4.323628 1.088997 3.831867 3.369883 2.174164 12 H 2.605382 3.831893 1.089014 2.174150 3.369863 13 H 4.213380 3.424835 2.204492 1.085653 2.133696 14 H 4.879723 2.204459 3.424820 2.133687 1.085658 15 H 2.460176 2.671030 1.095166 2.174377 2.764576 16 H 3.359709 1.095145 2.671022 2.764579 2.174404 11 12 13 14 15 11 H 0.000000 12 H 4.915653 0.000000 13 H 4.286352 2.464562 0.000000 14 H 2.464590 4.286316 2.501910 0.000000 15 H 3.720198 1.792946 3.045949 3.832219 0.000000 16 H 1.792969 3.720190 3.832207 3.046011 2.161492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195969 4.1874697 2.5871328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1262719024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.500997979906E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=9.61D-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=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058706421 0.019419980 0.026356477 2 1 0.001070195 -0.001775170 -0.001310642 3 1 0.001011542 -0.001775840 0.000362899 4 6 -0.058659754 -0.019436062 0.026336863 5 1 0.001011717 0.001776813 0.000362111 6 1 0.001069196 0.001775023 -0.001311080 7 6 0.059569722 -0.018390395 -0.022251846 8 6 0.059525501 0.018406181 -0.022230946 9 6 -0.000218328 0.004438994 -0.005498572 10 6 -0.000229511 -0.004436961 -0.005494638 11 1 0.001946751 -0.001003944 -0.001254061 12 1 0.001945054 0.001004218 -0.001253770 13 1 -0.002359202 -0.001276144 0.003569588 14 1 -0.002363147 0.001275257 0.003571363 15 1 -0.002306233 -0.001438469 0.000023300 16 1 -0.002307084 0.001436518 0.000022953 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569722 RMS 0.019352415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660035 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.09040 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336004 0.755949 -0.187125 2 1 0 2.084978 1.205244 0.468906 3 1 0 1.390107 1.201327 -1.183733 4 6 0 1.336263 -0.755402 -0.187025 5 1 0 1.390697 -1.200821 -1.183620 6 1 0 2.085516 -1.204274 0.469013 7 6 0 -0.197054 1.367531 0.468042 8 6 0 -0.196238 -1.367527 0.468016 9 6 0 -1.244224 -0.673438 -0.300667 10 6 0 -1.244552 0.672844 -0.300709 11 1 0 -0.197290 2.454325 0.376476 12 1 0 -0.196019 -2.454344 0.376526 13 1 0 -1.885427 -1.255971 -0.953826 14 1 0 -1.885993 1.255005 -0.953974 15 1 0 -0.143968 -1.085594 1.527091 16 1 0 -0.144538 1.085610 1.527088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092339 0.000000 3 H 1.092939 1.792784 0.000000 4 C 1.511351 2.198853 2.196614 0.000000 5 H 2.196575 3.000336 2.402147 1.092960 0.000000 6 H 2.198808 2.409518 3.000346 1.092361 1.792758 7 C 1.775821 2.287796 2.296751 2.699448 3.441710 8 C 2.699282 3.438473 3.441478 1.775481 2.296531 9 C 2.951883 3.899394 3.351753 2.584288 2.828524 10 C 2.584391 3.458545 2.828508 2.951850 3.351819 11 H 2.356505 2.603362 2.554229 3.601619 4.279683 12 H 3.601497 4.313244 4.279502 2.356243 2.554025 13 H 3.874696 4.883222 4.101255 3.349304 3.284636 14 H 3.349385 4.218492 3.284586 3.874646 4.101282 15 H 2.918927 3.366883 3.864189 2.288735 3.117119 16 H 2.288931 2.470790 3.117222 2.918952 3.864279 6 7 8 9 10 6 H 0.000000 7 C 3.438648 0.000000 8 C 2.287587 2.735057 0.000000 9 C 3.458520 2.419303 1.473400 0.000000 10 C 3.899410 1.473371 2.419300 1.346281 0.000000 11 H 4.313364 1.090644 3.822947 3.367118 2.174629 12 H 2.603196 3.822971 1.090662 2.174615 3.367102 13 H 4.218474 3.428566 2.210755 1.084944 2.134855 14 H 4.883219 2.210725 3.428556 2.134846 1.084948 15 H 2.470671 2.672494 1.097205 2.172817 2.764823 16 H 3.366932 1.097185 2.672487 2.764822 2.172844 11 12 13 14 15 11 H 0.000000 12 H 4.908669 0.000000 13 H 4.287866 2.461713 0.000000 14 H 2.461744 4.287833 2.510975 0.000000 15 H 3.722604 1.788851 3.035894 3.829979 0.000000 16 H 1.788874 3.722596 3.829964 3.035956 2.171204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418112 4.2382793 2.6057058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3632815625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000108 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) = 0.399431160812E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.056230371 0.016827726 0.025625109 2 1 0.000622725 -0.001749061 -0.001097938 3 1 0.000576507 -0.001772260 0.000528090 4 6 -0.056179433 -0.016838574 0.025603505 5 1 0.000576739 0.001773299 0.000527123 6 1 0.000622177 0.001748998 -0.001098395 7 6 0.056231314 -0.017707650 -0.022392602 8 6 0.056180446 0.017717671 -0.022369317 9 6 0.000856543 0.003216281 -0.004721218 10 6 0.000846459 -0.003214133 -0.004717308 11 1 0.002055697 -0.000974467 -0.001341862 12 1 0.002053431 0.000974490 -0.001341271 13 1 -0.002276937 -0.001260624 0.003665327 14 1 -0.002280569 0.001259820 0.003667160 15 1 -0.001826971 -0.001342271 -0.000267940 16 1 -0.001827757 0.001340755 -0.000268463 ------------------------------------------------------------------- Cartesian Forces: Max 0.056231314 RMS 0.018423638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001488643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35172 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318839 0.760819 -0.179246 2 1 0 2.086701 1.198890 0.465330 3 1 0 1.391561 1.194814 -1.181676 4 6 0 1.319115 -0.760274 -0.179154 5 1 0 1.392152 -1.194304 -1.181567 6 1 0 2.087237 -1.197919 0.465435 7 6 0 -0.180019 1.362141 0.461037 8 6 0 -0.179219 -1.362135 0.461019 9 6 0 -1.243805 -0.672561 -0.302028 10 6 0 -1.244137 0.671968 -0.302070 11 1 0 -0.189479 2.450796 0.371305 12 1 0 -0.188217 -2.450816 0.371358 13 1 0 -1.893836 -1.260680 -0.940085 14 1 0 -1.894415 1.259711 -0.940227 15 1 0 -0.149959 -1.090405 1.525838 16 1 0 -0.150532 1.090416 1.525833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094073 0.000000 3 H 1.094763 1.787698 0.000000 4 C 1.521093 2.200652 2.198334 0.000000 5 H 2.198301 2.986979 2.389119 1.094782 0.000000 6 H 2.200614 2.396808 2.986990 1.094093 1.787672 7 C 1.737275 2.272595 2.279554 2.676171 3.421298 8 C 2.676014 3.419541 3.421080 1.736969 2.279356 9 C 2.938844 3.896593 3.347541 2.567363 2.827380 10 C 2.567455 3.458472 2.827363 2.938824 3.347612 11 H 2.331127 2.599443 2.547337 3.590241 4.266113 12 H 3.590123 4.301678 4.265939 2.330889 2.547149 13 H 3.871255 4.885626 4.108729 3.339532 3.295518 14 H 3.339609 4.222389 3.295474 3.871221 4.108766 15 H 2.914055 3.371675 3.863825 2.274679 3.117523 16 H 2.274859 2.478234 3.117620 2.914086 3.863914 6 7 8 9 10 6 H 0.000000 7 C 3.419704 0.000000 8 C 2.272402 2.724276 0.000000 9 C 3.458445 2.419488 1.480235 0.000000 10 C 3.896613 1.480209 2.419489 1.344529 0.000000 11 H 4.301792 1.092387 3.813999 3.364571 2.174848 12 H 2.599287 3.814020 1.092404 2.174834 3.364558 13 H 4.222365 3.432128 2.216595 1.084223 2.136422 14 H 4.885631 2.216571 3.432122 2.136415 1.084227 15 H 2.478117 2.673890 1.099334 2.170757 2.764856 16 H 3.371725 1.099315 2.673884 2.764852 2.170783 11 12 13 14 15 11 H 0.000000 12 H 4.901611 0.000000 13 H 4.289479 2.458748 0.000000 14 H 2.458781 4.289449 2.520391 0.000000 15 H 3.724863 1.784659 3.025042 3.827225 0.000000 16 H 1.784681 3.724856 3.827206 3.025102 2.180820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657093 4.2914646 2.6247614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6235762906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000144 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) = 0.304057304062E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=6.65D-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=7.83D-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 -0.052128783 0.014011118 0.024140189 2 1 0.000232875 -0.001672653 -0.000863696 3 1 0.000202488 -0.001725598 0.000632298 4 6 -0.052074670 -0.014016382 0.024116976 5 1 0.000202832 0.001726755 0.000631146 6 1 0.000232813 0.001672768 -0.000864174 7 6 0.051387957 -0.016315634 -0.021762900 8 6 0.051331689 0.016319507 -0.021737428 9 6 0.001746685 0.002288572 -0.003943045 10 6 0.001738210 -0.002286415 -0.003939170 11 1 0.002090316 -0.000899713 -0.001405024 12 1 0.002087623 0.000899489 -0.001404177 13 1 -0.002150688 -0.001209115 0.003687956 14 1 -0.002153917 0.001208443 0.003689862 15 1 -0.001372413 -0.001244741 -0.000489033 16 1 -0.001373018 0.001243598 -0.000489780 ------------------------------------------------------------------- Cartesian Forces: Max 0.052128783 RMS 0.016994691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006753 at pt 29 Maximum DWI gradient std dev = 0.001431231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61303 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301647 0.765171 -0.171219 2 1 0 2.087132 1.192303 0.462376 3 1 0 1.391780 1.187919 -1.179101 4 6 0 1.301942 -0.764627 -0.171135 5 1 0 1.392373 -1.187404 -1.178997 6 1 0 2.087670 -1.191331 0.462479 7 6 0 -0.163200 1.356814 0.453680 8 6 0 -0.162421 -1.356807 0.453671 9 6 0 -1.243071 -0.671879 -0.303255 10 6 0 -1.243405 0.671286 -0.303296 11 1 0 -0.180903 2.447309 0.365402 12 1 0 -0.179652 -2.447331 0.365459 13 1 0 -1.902512 -1.265589 -0.925037 14 1 0 -1.903104 1.264618 -0.925171 15 1 0 -0.154773 -1.095321 1.523688 16 1 0 -0.155348 1.095328 1.523679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095843 0.000000 3 H 1.096661 1.782689 0.000000 4 C 1.529799 2.201689 2.199205 0.000000 5 H 2.199181 2.973180 2.375323 1.096678 0.000000 6 H 2.201659 2.383634 2.973193 1.095861 1.782665 7 C 1.698916 2.256354 2.261076 2.652838 3.399777 8 C 2.652692 3.399784 3.399576 1.698652 2.260904 9 C 2.925429 3.892508 3.341915 2.550127 2.824581 10 C 2.550206 3.456905 2.824561 2.925424 3.341992 11 H 2.305538 2.593921 2.538677 3.578161 4.251059 12 H 3.578050 4.288897 4.250895 2.305330 2.538508 13 H 3.867670 4.887066 4.115412 3.329844 3.305583 14 H 3.329913 4.225222 3.305545 3.867651 4.115460 15 H 2.907800 3.374277 3.861357 2.259160 3.115549 16 H 2.259318 2.482838 3.115637 2.907838 3.861445 6 7 8 9 10 6 H 0.000000 7 C 3.399931 0.000000 8 C 2.256184 2.713622 0.000000 9 C 3.456879 2.419642 1.486563 0.000000 10 C 3.892533 1.486541 2.419647 1.343165 0.000000 11 H 4.289003 1.094206 3.805185 3.362237 2.174931 12 H 2.593781 3.805203 1.094221 2.174918 3.362227 13 H 4.225194 3.435559 2.221953 1.083498 2.138334 14 H 4.887078 2.221936 3.435558 2.138327 1.083501 15 H 2.482727 2.675435 1.101530 2.168275 2.764758 16 H 3.374326 1.101514 2.675431 2.764751 2.168298 11 12 13 14 15 11 H 0.000000 12 H 4.894640 0.000000 13 H 4.291245 2.455634 0.000000 14 H 2.455670 4.291221 2.530208 0.000000 15 H 3.727269 1.780461 3.013276 3.823988 0.000000 16 H 1.780481 3.727263 3.823967 3.013333 2.190649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911367 4.3469123 2.6441927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9057071913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217506771184E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.46D-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 -0.046309425 0.010982315 0.021854808 2 1 -0.000076564 -0.001547173 -0.000619977 3 1 -0.000086200 -0.001635872 0.000670741 4 6 -0.046254406 -0.010982101 0.021830918 5 1 -0.000085727 0.001637205 0.000669445 6 1 -0.000076158 0.001547561 -0.000620485 7 6 0.044981591 -0.014171368 -0.020300080 8 6 0.044922400 0.014169212 -0.020273193 9 6 0.002411122 0.001589355 -0.003164406 10 6 0.002404730 -0.001587353 -0.003160612 11 1 0.002040935 -0.000777128 -0.001441544 12 1 0.002037984 0.000776681 -0.001440502 13 1 -0.001985786 -0.001119175 0.003627791 14 1 -0.001988520 0.001118681 0.003629761 15 1 -0.000967818 -0.001156492 -0.000630843 16 1 -0.000968157 0.001155652 -0.000631822 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309425 RMS 0.015034525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007288 at pt 19 Maximum DWI gradient std dev = 0.001509757 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87435 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284486 0.768946 -0.163032 2 1 0 2.086371 1.185417 0.460127 3 1 0 1.390895 1.180497 -1.176094 4 6 0 1.284802 -0.768401 -0.162958 5 1 0 1.391491 -1.179975 -1.175996 6 1 0 2.086911 -1.184442 0.460228 7 6 0 -0.146666 1.351679 0.445945 8 6 0 -0.145911 -1.351674 0.445947 9 6 0 -1.242007 -0.671336 -0.304355 10 6 0 -1.242343 0.670744 -0.304394 11 1 0 -0.171458 2.443980 0.358476 12 1 0 -0.170222 -2.444005 0.358538 13 1 0 -1.911690 -1.270749 -0.908201 14 1 0 -1.912294 1.269776 -0.908325 15 1 0 -0.158556 -1.100623 1.520716 16 1 0 -0.159132 1.100626 1.520703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.098632 1.777900 0.000000 4 C 1.537346 2.201851 2.199069 0.000000 5 H 2.199054 2.958857 2.360472 1.098646 0.000000 6 H 2.201831 2.369858 2.958871 1.097647 1.777880 7 C 1.660911 2.239263 2.241519 2.629563 3.377261 8 C 2.629433 3.379366 3.377082 1.660697 2.241380 9 C 2.911623 3.887166 3.334874 2.532623 2.820245 10 C 2.532684 3.453942 2.820222 2.911633 3.334956 11 H 2.279799 2.586911 2.528288 3.565386 4.234438 12 H 3.565285 4.274954 4.234288 2.279628 2.528144 13 H 3.864087 4.887695 4.121583 3.320438 3.315262 14 H 3.320496 4.227186 3.315227 3.864086 4.121640 15 H 2.900459 3.374985 3.857084 2.242413 3.111463 16 H 2.242545 2.484812 3.111539 2.900503 3.857169 6 7 8 9 10 6 H 0.000000 7 C 3.379494 0.000000 8 C 2.239121 2.703353 0.000000 9 C 3.453919 2.419775 1.492394 0.000000 10 C 3.887196 1.492377 2.419784 1.342081 0.000000 11 H 4.275047 1.096079 3.796748 3.360151 2.174984 12 H 2.586791 3.796763 1.096092 2.174972 3.360146 13 H 4.227157 3.438917 2.226711 1.082774 2.140562 14 H 4.887715 2.226701 3.438919 2.140556 1.082777 15 H 2.484710 2.677510 1.103774 2.165419 2.764663 16 H 3.375033 1.103760 2.677508 2.764653 2.165438 11 12 13 14 15 11 H 0.000000 12 H 4.887985 0.000000 13 H 4.293261 2.452319 0.000000 14 H 2.452356 4.293242 2.540525 0.000000 15 H 3.730306 1.776364 3.000343 3.820292 0.000000 16 H 1.776379 3.730302 3.820268 3.000394 2.201249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179140 4.4045398 2.6638488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2081431305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142618834134E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.038629032 0.007747008 0.018704715 2 1 -0.000287702 -0.001369026 -0.000376354 3 1 -0.000269517 -0.001497029 0.000641411 4 6 -0.038577034 -0.007742059 0.018681835 5 1 -0.000268960 0.001498569 0.000640059 6 1 -0.000286912 0.001369752 -0.000376892 7 6 0.036915764 -0.011219120 -0.017932315 8 6 0.036857875 0.011211790 -0.017905605 9 6 0.002797492 0.001055739 -0.002370682 10 6 0.002793561 -0.001054115 -0.002367063 11 1 0.001895002 -0.000604000 -0.001448415 12 1 0.001892010 0.000603391 -0.001447258 13 1 -0.001782859 -0.000983142 0.003465323 14 1 -0.001784994 0.000982857 0.003467327 15 1 -0.000632330 -0.001086226 -0.000687465 16 1 -0.000632366 0.001085612 -0.000688621 ------------------------------------------------------------------- Cartesian Forces: Max 0.038629032 RMS 0.012501256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007997 at pt 19 Maximum DWI gradient std dev = 0.001815561 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13566 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267468 0.771990 -0.154648 2 1 0 2.084494 1.178099 0.458757 3 1 0 1.389069 1.172281 -1.172724 4 6 0 1.267809 -0.771441 -0.154585 5 1 0 1.389668 -1.171749 -1.172634 6 1 0 2.085040 -1.177119 0.458854 7 6 0 -0.130553 1.346978 0.437743 8 6 0 -0.129826 -1.346978 0.437757 9 6 0 -1.240572 -0.670896 -0.305311 10 6 0 -1.240909 0.670305 -0.305348 11 1 0 -0.160917 2.441019 0.349914 12 1 0 -0.159699 -2.441047 0.349983 13 1 0 -1.921846 -1.276233 -0.888674 14 1 0 -1.922460 1.275259 -0.888788 15 1 0 -0.161512 -1.106882 1.516949 16 1 0 -0.162086 1.106881 1.516929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 H 1.100681 1.773522 0.000000 4 C 1.543431 2.200880 2.197583 0.000000 5 H 2.197578 2.943809 2.344031 1.100691 0.000000 6 H 2.200871 2.355218 2.943825 1.099430 1.773506 7 C 1.623577 2.221575 2.221120 2.606525 3.353860 8 C 2.606415 3.358522 3.353708 1.623421 2.221019 9 C 2.897392 3.880547 3.326367 2.514916 2.814474 10 C 2.514957 3.449641 2.814446 2.897418 3.326452 11 H 2.254003 2.578505 2.516064 3.551856 4.215989 12 H 3.551769 4.259866 4.215858 2.253875 2.515953 13 H 3.860794 4.887748 4.127719 3.311737 3.325308 14 H 3.311780 4.228593 3.325274 3.860810 4.127785 15 H 2.892469 3.374233 3.851393 2.224748 3.105515 16 H 2.224848 2.484336 3.105575 2.892517 3.851474 6 7 8 9 10 6 H 0.000000 7 C 3.358625 0.000000 8 C 2.221469 2.693956 0.000000 9 C 3.449623 2.419935 1.497663 0.000000 10 C 3.880582 1.497652 2.419947 1.341200 0.000000 11 H 4.259943 1.097981 3.789143 3.358420 2.175128 12 H 2.578414 3.789154 1.097991 2.175117 3.358420 13 H 4.228568 3.442289 2.230642 1.082072 2.143118 14 H 4.887776 2.230641 3.442295 2.143114 1.082074 15 H 2.484249 2.680871 1.106031 2.162195 2.764825 16 H 3.374278 1.106021 2.680873 2.764811 2.162210 11 12 13 14 15 11 H 0.000000 12 H 4.882067 0.000000 13 H 4.295688 2.448719 0.000000 14 H 2.448757 4.295674 2.551493 0.000000 15 H 3.734912 1.772516 2.985713 3.816164 0.000000 16 H 1.772526 3.734912 3.816139 2.985756 2.213763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457493 4.4642544 2.6834396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5285158164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824362057352E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-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 -0.028949956 0.004366365 0.014631983 2 1 -0.000384655 -0.001127237 -0.000141900 3 1 -0.000326882 -0.001293208 0.000545524 4 6 -0.028907015 -0.004358340 0.014612756 5 1 -0.000326366 0.001294916 0.000544273 6 1 -0.000383669 0.001128303 -0.000142446 7 6 0.027132236 -0.007414930 -0.014598193 8 6 0.027082152 0.007404367 -0.014574369 9 6 0.002817995 0.000632876 -0.001529381 10 6 0.002816713 -0.000631913 -0.001526087 11 1 0.001632858 -0.000379075 -0.001420061 12 1 0.001630126 0.000378421 -0.001418903 13 1 -0.001534608 -0.000784155 0.003163379 14 1 -0.001536038 0.000784077 0.003165343 15 1 -0.000381563 -0.001041771 -0.000655361 16 1 -0.000381329 0.001041303 -0.000656556 ------------------------------------------------------------------- Cartesian Forces: Max 0.028949956 RMS 0.009367097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008680 at pt 19 Maximum DWI gradient std dev = 0.002631053 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.39691 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250931 0.773939 -0.145980 2 1 0 2.081554 1.170140 0.458723 3 1 0 1.386644 1.162773 -1.169016 4 6 0 1.251297 -0.773384 -0.145928 5 1 0 1.387246 -1.162227 -1.168936 6 1 0 2.082107 -1.169149 0.458816 7 6 0 -0.115220 1.343317 0.428818 8 6 0 -0.114523 -1.343325 0.428847 9 6 0 -1.238692 -0.670536 -0.306015 10 6 0 -1.239030 0.669945 -0.306050 11 1 0 -0.148819 2.438930 0.338173 12 1 0 -0.147621 -2.438963 0.338252 13 1 0 -1.934092 -1.282091 -0.864548 14 1 0 -1.934716 1.281117 -0.864646 15 1 0 -0.163996 -1.115544 1.512295 16 1 0 -0.164568 1.115541 1.512266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101171 0.000000 3 H 1.102820 1.769884 0.000000 4 C 1.547323 2.198230 2.194022 0.000000 5 H 2.194027 2.927673 2.325000 1.102826 0.000000 6 H 2.198232 2.339289 2.927690 1.101177 1.769874 7 C 1.587751 2.203793 2.200287 2.584207 3.329861 8 C 2.584124 3.337837 3.329745 1.587660 2.200231 9 C 2.882766 3.872589 3.316351 2.497249 2.807480 10 C 2.497266 3.444031 2.807446 2.882805 3.316436 11 H 2.228430 2.568837 2.501568 3.537462 4.195140 12 H 3.537395 4.243744 4.195037 2.228353 2.501497 13 H 3.858493 4.887729 4.134894 3.304830 3.337410 14 H 3.304854 4.230136 3.337376 3.858524 4.134968 15 H 2.884795 3.372960 3.845080 2.206769 3.097988 16 H 2.206832 2.481531 3.098025 2.884843 3.845152 6 7 8 9 10 6 H 0.000000 7 C 3.337909 0.000000 8 C 2.203729 2.686642 0.000000 9 C 3.444022 2.420283 1.502139 0.000000 10 C 3.872626 1.502134 2.420298 1.340480 0.000000 11 H 4.243798 1.099869 3.783497 3.357317 2.175521 12 H 2.568784 3.783504 1.099876 2.175512 3.357321 13 H 4.230119 3.445846 2.233260 1.081453 2.146037 14 H 4.887763 2.233267 3.445856 2.146035 1.081453 15 H 2.481465 2.687434 1.108238 2.158531 2.765872 16 H 3.372998 1.108232 2.687438 2.765855 2.158540 11 12 13 14 15 11 H 0.000000 12 H 4.877893 0.000000 13 H 4.298806 2.444701 0.000000 14 H 2.444736 4.298799 2.563208 0.000000 15 H 3.743405 1.769204 2.968225 3.811730 0.000000 16 H 1.769209 3.743407 3.811705 2.968257 2.231085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737853 4.5256175 2.7021125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8595118291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.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) = 0.399346094409E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.017335019 0.001119404 0.009666638 2 1 -0.000352658 -0.000799465 0.000070801 3 1 -0.000230876 -0.000990750 0.000392938 4 6 -0.017309040 -0.001111096 0.009654572 5 1 -0.000230628 0.000992443 0.000392034 6 1 -0.000351817 0.000800714 0.000070302 7 6 0.015845318 -0.002824946 -0.010324477 8 6 0.015811791 0.002814584 -0.010307492 9 6 0.002297263 0.000273561 -0.000576286 10 6 0.002298407 -0.000273613 -0.000573558 11 1 0.001220595 -0.000110351 -0.001344032 12 1 0.001218567 0.000109836 -0.001343054 13 1 -0.001213344 -0.000486790 0.002647726 14 1 -0.001213974 0.000486851 0.002649490 15 1 -0.000227471 -0.001029596 -0.000537301 16 1 -0.000227116 0.001029215 -0.000538303 ------------------------------------------------------------------- Cartesian Forces: Max 0.017335019 RMS 0.005703119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005031597 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 3.65788 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236576 0.773922 -0.136918 2 1 0 2.077680 1.161576 0.461676 3 1 0 1.385294 1.151303 -1.164779 4 6 0 1.236962 -0.773358 -0.136876 5 1 0 1.385896 -1.150734 -1.164708 6 1 0 2.078243 -1.160567 0.461762 7 6 0 -0.102141 1.342901 0.418377 8 6 0 -0.101474 -1.342920 0.418423 9 6 0 -1.236456 -0.670265 -0.305826 10 6 0 -1.236791 0.669673 -0.305858 11 1 0 -0.134631 2.439484 0.318139 12 1 0 -0.133455 -2.439524 0.318229 13 1 0 -1.951493 -1.287673 -0.831618 14 1 0 -1.952123 1.286700 -0.831694 15 1 0 -0.166952 -1.131701 1.506319 16 1 0 -0.167520 1.131691 1.506280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102745 0.000000 3 H 1.105003 1.767727 0.000000 4 C 1.547280 2.192952 2.186986 0.000000 5 H 2.186996 2.910407 2.302038 1.105004 0.000000 6 H 2.192959 2.322143 2.910423 1.102747 1.767723 7 C 1.557002 2.187779 2.180724 2.565162 3.307360 8 C 2.565112 3.320103 3.307288 1.556974 2.180712 9 C 2.868814 3.863703 3.305977 2.481325 2.800939 10 C 2.481321 3.437557 2.800900 2.868858 3.306054 11 H 2.204854 2.558901 2.483672 3.522877 4.171391 12 H 3.522837 4.228193 4.171325 2.204830 2.483649 13 H 3.859607 4.889342 4.146534 3.303549 3.356764 14 H 3.303552 4.234121 3.356729 3.859647 4.146608 15 H 2.881236 3.374726 3.841398 2.190771 3.089674 16 H 2.190795 2.476492 3.089687 2.881275 3.841451 6 7 8 9 10 6 H 0.000000 7 C 3.320137 0.000000 8 C 2.187760 2.685821 0.000000 9 C 3.437559 2.421566 1.505053 0.000000 10 C 3.863738 1.505052 2.421582 1.339938 0.000000 11 H 4.228216 1.101634 3.783878 3.357661 2.176318 12 H 2.558894 3.783881 1.101636 2.176312 3.357669 13 H 4.234118 3.450001 2.233433 1.081169 2.149052 14 H 4.889376 2.233444 3.450014 2.149053 1.081169 15 H 2.476456 2.703974 1.110144 2.154213 2.770107 16 H 3.374747 1.110142 2.703978 2.770090 2.154216 11 12 13 14 15 11 H 0.000000 12 H 4.879008 0.000000 13 H 4.302862 2.440117 0.000000 14 H 2.440144 4.302862 2.574373 0.000000 15 H 3.763798 1.767224 2.945312 3.808124 0.000000 16 H 1.767224 3.763802 3.808103 2.945329 2.263392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973212 4.5844667 2.7157056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1576449649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000475 0.000001 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) = 0.165274046594E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=8.85D-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=9.83D-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 -0.005222430 -0.000924016 0.004409106 2 1 -0.000193409 -0.000366358 0.000236163 3 1 0.000047383 -0.000538001 0.000228473 4 6 -0.005218407 0.000929262 0.004406582 5 1 0.000047109 0.000539190 0.000228184 6 1 -0.000193187 0.000367270 0.000235849 7 6 0.004747064 0.001793975 -0.005687399 8 6 0.004736902 -0.001799456 -0.005680998 9 6 0.000890311 -0.000047761 0.000590081 10 6 0.000892542 0.000046411 0.000591878 11 1 0.000621700 0.000132646 -0.001187160 12 1 0.000620944 -0.000132824 -0.001186650 13 1 -0.000730338 -0.000035849 0.001781882 14 1 -0.000730165 0.000035814 0.001783104 15 1 -0.000158097 -0.001036423 -0.000374287 16 1 -0.000157922 0.001036120 -0.000374808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687399 RMS 0.002179897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006291 at pt 33 Maximum DWI gradient std dev = 0.014548637 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91580 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231853 0.772185 -0.128961 2 1 0 2.074243 1.156011 0.471742 3 1 0 1.392842 1.141821 -1.159267 4 6 0 1.232238 -0.771609 -0.128919 5 1 0 1.393432 -1.141227 -1.159200 6 1 0 2.074804 -1.154988 0.471824 7 6 0 -0.096639 1.351000 0.405999 8 6 0 -0.095982 -1.351027 0.406053 9 6 0 -1.236239 -0.670140 -0.302054 10 6 0 -1.236568 0.669542 -0.302083 11 1 0 -0.123586 2.446504 0.281295 12 1 0 -0.122415 -2.446549 0.281393 13 1 0 -1.974304 -1.287933 -0.795087 14 1 0 -1.974932 1.286956 -0.795143 15 1 0 -0.171115 -1.165439 1.498706 16 1 0 -0.171683 1.165421 1.498660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106382 1.767683 0.000000 4 C 1.543795 2.187576 2.179135 0.000000 5 H 2.179139 2.898410 2.283049 1.106381 0.000000 6 H 2.187579 2.310999 2.898424 1.103535 1.767681 7 C 1.544700 2.180612 2.170799 2.560766 3.298690 8 C 2.560745 3.316540 3.298654 1.544697 2.170803 9 C 2.863867 3.859129 3.306068 2.476620 2.805671 10 C 2.476612 3.434666 2.805639 2.863897 3.306121 11 H 2.192913 2.555797 2.465152 3.516076 4.153094 12 H 3.516061 4.223740 4.153060 2.192912 2.465150 13 H 3.868753 4.895759 4.168214 3.315460 3.390537 14 H 3.315457 4.244758 3.390510 3.868783 4.168271 15 H 2.893442 3.389015 3.851524 2.184872 3.084292 16 H 2.184879 2.469581 3.084294 2.893457 3.851549 6 7 8 9 10 6 H 0.000000 7 C 3.316545 0.000000 8 C 2.180612 2.702027 0.000000 9 C 3.434672 2.425909 1.505061 0.000000 10 C 3.859148 1.505060 2.425921 1.339682 0.000000 11 H 4.223738 1.102908 3.799680 3.360322 2.176385 12 H 2.555811 3.799681 1.102909 2.176383 3.360328 13 H 4.244763 3.454302 2.230428 1.081429 2.149190 14 H 4.895779 2.230433 3.454313 2.149192 1.081429 15 H 2.469565 2.744453 1.110846 2.150011 2.783017 16 H 3.389010 1.110845 2.744454 2.783008 2.150011 11 12 13 14 15 11 H 0.000000 12 H 4.893054 0.000000 13 H 4.304623 2.435301 0.000000 14 H 2.435314 4.304626 2.574889 0.000000 15 H 3.811887 1.767899 2.920270 3.811789 0.000000 16 H 1.767899 3.811888 3.811779 2.920275 2.330860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962550 4.6135947 2.7083787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2166451170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000489 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000305 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.587179509921E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 0.000136534 -0.000302709 0.001842429 2 1 -0.000075875 -0.000069943 0.000304878 3 1 0.000303024 -0.000148857 0.000178282 4 6 0.000134086 0.000305252 0.001843064 5 1 0.000302641 0.000149297 0.000178281 6 1 -0.000076049 0.000070122 0.000304824 7 6 0.000437859 0.003134851 -0.003417057 8 6 0.000437660 -0.003135889 -0.003416170 9 6 -0.000626498 -0.000147509 0.001533362 10 6 -0.000625354 0.000145771 0.001534158 11 1 0.000154296 0.000054445 -0.000940008 12 1 0.000154353 -0.000054455 -0.000939955 13 1 -0.000260129 0.000239676 0.000833972 14 1 -0.000259764 -0.000239881 0.000834385 15 1 -0.000068316 -0.000932305 -0.000337172 16 1 -0.000068469 0.000932135 -0.000337274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417057 RMS 0.001135334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 81 Maximum DWI gradient std dev = 0.029654353 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25043 NET REACTION COORDINATE UP TO THIS POINT = 4.16623 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233676 0.771689 -0.122823 2 1 0 2.071224 1.153864 0.486348 3 1 0 1.408641 1.137900 -1.152521 4 6 0 1.234055 -0.771106 -0.122780 5 1 0 1.409218 -1.137291 -1.152453 6 1 0 2.071779 -1.152837 0.486428 7 6 0 -0.095419 1.361794 0.393551 8 6 0 -0.094762 -1.361823 0.393607 9 6 0 -1.239065 -0.670025 -0.295443 10 6 0 -1.239391 0.669422 -0.295469 11 1 0 -0.119219 2.454470 0.240612 12 1 0 -0.118042 -2.454516 0.240711 13 1 0 -1.991874 -1.283992 -0.771005 14 1 0 -1.992497 1.283006 -0.771054 15 1 0 -0.173252 -1.203811 1.490336 16 1 0 -0.173829 1.203788 1.490287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103917 0.000000 3 H 1.106797 1.767813 0.000000 4 C 1.542795 2.185726 2.176040 0.000000 5 H 2.176042 2.893667 2.275191 1.106797 0.000000 6 H 2.185727 2.306701 2.893680 1.103918 1.767812 7 C 1.543166 2.178575 2.168562 2.565807 3.301437 8 C 2.565799 3.320961 3.301416 1.543165 2.168564 9 C 2.867540 3.859505 3.318662 2.481199 2.822446 10 C 2.481194 3.436000 2.822424 2.867556 3.318698 11 H 2.189558 2.559298 2.451230 3.516781 4.144574 12 H 3.516774 4.227722 4.144552 2.189558 2.451226 13 H 3.879451 4.902330 4.192209 3.330145 3.425558 14 H 3.330141 4.255769 3.425538 3.879468 4.192250 15 H 2.912787 3.406508 3.869197 2.184008 3.081066 16 H 2.184011 2.459807 3.081068 2.912787 3.869207 6 7 8 9 10 6 H 0.000000 7 C 3.320955 0.000000 8 C 2.178576 2.723618 0.000000 9 C 3.436002 2.431240 1.504261 0.000000 10 C 3.859512 1.504260 2.431246 1.339448 0.000000 11 H 4.227713 1.103584 3.819437 3.362125 2.174526 12 H 2.559309 3.819437 1.103584 2.174525 3.362128 13 H 4.255774 3.457299 2.227422 1.081589 2.146670 14 H 4.902339 2.227424 3.457304 2.146671 1.081589 15 H 2.459795 2.791295 1.110830 2.147066 2.799063 16 H 3.406489 1.110830 2.791294 2.799060 2.147066 11 12 13 14 15 11 H 0.000000 12 H 4.908987 0.000000 13 H 4.301896 2.430009 0.000000 14 H 2.430014 4.301897 2.566998 0.000000 15 H 3.866232 1.768863 2.903012 3.822015 0.000000 16 H 1.768863 3.866231 3.822012 2.903015 2.407599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809098 4.6165276 2.6887008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093959145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138635832997E-03 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000517591 0.000002744 0.001321891 2 1 -0.000087326 -0.000042619 0.000275811 3 1 0.000315898 -0.000064579 0.000180852 4 6 0.000516568 -0.000001445 0.001322107 5 1 0.000315726 0.000064823 0.000180831 6 1 -0.000087424 0.000042628 0.000275801 7 6 0.000192441 0.002405603 -0.002750241 8 6 0.000192892 -0.002405889 -0.002749937 9 6 -0.000772924 -0.000063955 0.001577829 10 6 -0.000772358 0.000062886 0.001578091 11 1 0.000065655 -0.000061974 -0.000736565 12 1 0.000065672 0.000061980 -0.000736570 13 1 -0.000217606 0.000129241 0.000456815 14 1 -0.000217469 -0.000129367 0.000456890 15 1 -0.000013542 -0.000741369 -0.000326794 16 1 -0.000013794 0.000741293 -0.000326811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750241 RMS 0.000917330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025172912 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 4.42689 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236436 0.771496 -0.116791 2 1 0 2.067535 1.151820 0.502971 3 1 0 1.427303 1.135335 -1.144741 4 6 0 1.236812 -0.770908 -0.116748 5 1 0 1.427874 -1.134713 -1.144674 6 1 0 2.068084 -1.150793 0.503050 7 6 0 -0.094433 1.372058 0.380503 8 6 0 -0.093773 -1.372087 0.380559 9 6 0 -1.242892 -0.669876 -0.287997 10 6 0 -1.243216 0.669268 -0.288023 11 1 0 -0.115956 2.460971 0.199012 12 1 0 -0.114774 -2.461018 0.199110 13 1 0 -2.008120 -1.280109 -0.749467 14 1 0 -2.008739 1.279115 -0.749515 15 1 0 -0.174275 -1.242345 1.480871 16 1 0 -0.174866 1.242319 1.480820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542405 2.184270 2.174126 0.000000 5 H 2.174126 2.890005 2.270048 1.107019 0.000000 6 H 2.184270 2.302612 2.890017 1.104299 1.767802 7 C 1.542461 2.176604 2.167507 2.571337 3.305674 8 C 2.571335 3.325108 3.305659 1.542461 2.167508 9 C 2.872966 3.860457 3.335077 2.487662 2.843054 10 C 2.487658 3.437964 2.843037 2.872974 3.335104 11 H 2.187012 2.563962 2.438162 3.517773 4.137371 12 H 3.517771 4.231713 4.137354 2.187012 2.438156 13 H 3.890567 4.908547 4.218145 3.345026 3.461702 14 H 3.345023 4.266255 3.461685 3.890577 4.218177 15 H 2.932266 3.422575 3.887448 2.183072 3.077653 16 H 2.183073 2.448007 3.077655 2.932258 3.887450 6 7 8 9 10 6 H 0.000000 7 C 3.325097 0.000000 8 C 2.176604 2.744145 0.000000 9 C 3.437965 2.436256 1.503510 0.000000 10 C 3.860457 1.503510 2.436258 1.339144 0.000000 11 H 4.231703 1.104144 3.837419 3.362940 2.172122 12 H 2.563970 3.837419 1.104145 2.172122 3.362941 13 H 4.266259 3.460205 2.224891 1.082087 2.144314 14 H 4.908549 2.224892 3.460207 2.144314 1.082087 15 H 2.447997 2.837654 1.110855 2.144424 2.815294 16 H 3.422549 1.110855 2.837651 2.815294 2.144425 11 12 13 14 15 11 H 0.000000 12 H 4.921989 0.000000 13 H 4.298323 2.424686 0.000000 14 H 2.424688 4.298323 2.559224 0.000000 15 H 3.919325 1.769637 2.887701 3.833749 0.000000 16 H 1.769637 3.919323 3.833750 2.887704 2.484663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664436 4.6144519 2.6679316 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856592996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000043 0.000000 -0.000223 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) = -0.716054235511E-03 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000455589 0.000027607 0.001008591 2 1 -0.000091139 -0.000038190 0.000213777 3 1 0.000255949 -0.000046258 0.000171407 4 6 0.000455244 -0.000027017 0.001008615 5 1 0.000255875 0.000046418 0.000171388 6 1 -0.000091183 0.000038163 0.000213765 7 6 0.000135934 0.001725149 -0.002148200 8 6 0.000136554 -0.001725256 -0.002148066 9 6 -0.000645632 -0.000060363 0.001279757 10 6 -0.000645415 0.000059840 0.001279767 11 1 0.000045251 -0.000124212 -0.000555145 12 1 0.000045209 0.000124223 -0.000555154 13 1 -0.000156261 0.000088239 0.000344697 14 1 -0.000156192 -0.000088308 0.000344701 15 1 0.000000233 -0.000566250 -0.000314945 16 1 -0.000000017 0.000566215 -0.000314955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148200 RMS 0.000705392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033023164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.68820 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239384 0.771300 -0.110731 2 1 0 2.063384 1.149774 0.520198 3 1 0 1.446712 1.133110 -1.136388 4 6 0 1.239758 -0.770709 -0.110687 5 1 0 1.447279 -1.132476 -1.136321 6 1 0 2.063932 -1.148748 0.520276 7 6 0 -0.093451 1.381653 0.367196 8 6 0 -0.092788 -1.381683 0.367253 9 6 0 -1.246965 -0.669715 -0.280370 10 6 0 -1.247288 0.669106 -0.280395 11 1 0 -0.112849 2.466036 0.157374 12 1 0 -0.111664 -2.466084 0.157472 13 1 0 -2.024032 -1.276560 -0.727564 14 1 0 -2.024647 1.275558 -0.727612 15 1 0 -0.175037 -1.280419 1.470490 16 1 0 -0.175645 1.280391 1.470437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107188 1.767722 0.000000 4 C 1.542009 2.182804 2.172422 0.000000 5 H 2.172422 2.886574 2.265586 1.107188 0.000000 6 H 2.182804 2.298523 2.886585 1.104668 1.767722 7 C 1.541880 2.174653 2.166712 2.576525 3.309873 8 C 2.576525 3.328775 3.309861 1.541880 2.166713 9 C 2.878756 3.861330 3.352439 2.494551 2.864568 10 C 2.494548 3.439847 2.864553 2.878761 3.352461 11 H 2.184616 2.569081 2.425437 3.518227 4.130004 12 H 3.518226 4.235190 4.129988 2.184616 2.425430 13 H 3.901807 4.914364 4.244963 3.359873 3.498262 14 H 3.359869 4.276079 3.498246 3.901813 4.244990 15 H 2.951338 3.437939 3.905253 2.182103 3.073965 16 H 2.182103 2.435830 3.073967 2.951327 3.905253 6 7 8 9 10 6 H 0.000000 7 C 3.328763 0.000000 8 C 2.174652 2.763336 0.000000 9 C 3.439847 2.440912 1.502810 0.000000 10 C 3.861327 1.502810 2.440912 1.338821 0.000000 11 H 4.235179 1.104667 3.853491 3.363150 2.169690 12 H 2.569088 3.853491 1.104667 2.169690 3.363151 13 H 4.276083 3.462909 2.222471 1.082624 2.142173 14 H 4.914363 2.222472 3.462909 2.142173 1.082624 15 H 2.435821 2.882801 1.110923 2.141845 2.831248 16 H 3.437911 1.110923 2.882797 2.831248 2.141846 11 12 13 14 15 11 H 0.000000 12 H 4.932120 0.000000 13 H 4.294504 2.419795 0.000000 14 H 2.419796 4.294504 2.552118 0.000000 15 H 3.970399 1.770264 2.872322 3.845222 0.000000 16 H 1.770264 3.970396 3.845223 2.872325 2.560810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536976 4.6108831 2.6477577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650679167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000073 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) = -0.115157499465E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000330502 0.000039148 0.000743824 2 1 -0.000084749 -0.000031120 0.000149547 3 1 0.000185209 -0.000036334 0.000150489 4 6 0.000330414 -0.000038874 0.000743795 5 1 0.000185172 0.000036440 0.000150474 6 1 -0.000084766 0.000031084 0.000149536 7 6 0.000091189 0.001208463 -0.001581934 8 6 0.000091727 -0.001208507 -0.001581862 9 6 -0.000468574 -0.000068359 0.000958368 10 6 -0.000468529 0.000068101 0.000958323 11 1 0.000031500 -0.000160802 -0.000394869 12 1 0.000031428 0.000160810 -0.000394876 13 1 -0.000090749 0.000069874 0.000268482 14 1 -0.000090709 -0.000069906 0.000268473 15 1 0.000005570 -0.000417915 -0.000293881 16 1 0.000005366 0.000417898 -0.000293890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581934 RMS 0.000516220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045049612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 4.94954 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242289 0.771102 -0.104630 2 1 0 2.058846 1.147779 0.537564 3 1 0 1.466203 1.131005 -1.127639 4 6 0 1.242662 -0.770510 -0.104587 5 1 0 1.466767 -1.130360 -1.127573 6 1 0 2.059392 -1.146755 0.537641 7 6 0 -0.092475 1.390827 0.353748 8 6 0 -0.091807 -1.390857 0.353806 9 6 0 -1.251002 -0.669551 -0.272649 10 6 0 -1.251324 0.668940 -0.272675 11 1 0 -0.109840 2.469905 0.115632 12 1 0 -0.108652 -2.469952 0.115730 13 1 0 -2.039489 -1.273224 -0.705178 14 1 0 -2.040102 1.272216 -0.705227 15 1 0 -0.175702 -1.318462 1.459289 16 1 0 -0.176329 1.318433 1.459235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107346 1.767600 0.000000 4 C 1.541612 2.181364 2.170798 0.000000 5 H 2.170797 2.883255 2.261365 1.107346 0.000000 6 H 2.181363 2.294534 2.883266 1.105018 1.767600 7 C 1.541351 2.172796 2.165986 2.581480 3.313900 8 C 2.581481 3.332229 3.313889 1.541351 2.165986 9 C 2.884478 3.861894 3.369898 2.501359 2.886089 10 C 2.501356 3.441366 2.886074 2.884482 3.369918 11 H 2.182360 2.574731 2.412942 3.518244 4.122275 12 H 3.518243 4.238393 4.122260 2.182360 2.412935 13 H 3.912798 4.919554 4.271846 3.374307 3.534495 14 H 3.374303 4.285019 3.534479 3.912804 4.271870 15 H 2.970323 3.453278 3.922746 2.181220 3.070007 16 H 2.181220 2.423759 3.070009 2.970312 3.922744 6 7 8 9 10 6 H 0.000000 7 C 3.332217 0.000000 8 C 2.172795 2.781684 0.000000 9 C 3.441366 2.445346 1.502152 0.000000 10 C 3.861891 1.502152 2.445347 1.338491 0.000000 11 H 4.238382 1.105174 3.868144 3.362915 2.167313 12 H 2.574738 3.868143 1.105174 2.167313 3.362915 13 H 4.285022 3.465452 2.220078 1.083150 2.140155 14 H 4.919552 2.220078 3.465452 2.140155 1.083150 15 H 2.423750 2.927352 1.111023 2.139384 2.847179 16 H 3.453250 1.111023 2.927348 2.847178 2.139385 11 12 13 14 15 11 H 0.000000 12 H 4.939857 0.000000 13 H 4.290488 2.415404 0.000000 14 H 2.415405 4.290488 2.545440 0.000000 15 H 4.020134 1.770756 2.856687 3.856517 0.000000 16 H 1.770756 4.020130 3.856518 2.856690 2.636894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416691 4.6071093 2.6283759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489621788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.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) = -0.146075444255E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000199701 0.000050570 0.000507272 2 1 -0.000074944 -0.000024365 0.000090614 3 1 0.000117959 -0.000028708 0.000126607 4 6 0.000199693 -0.000050432 0.000507245 5 1 0.000117937 0.000028773 0.000126595 6 1 -0.000074953 0.000024328 0.000090608 7 6 0.000049705 0.000807689 -0.001061652 8 6 0.000050088 -0.000807713 -0.001061610 9 6 -0.000290238 -0.000077423 0.000665887 10 6 -0.000290251 0.000077290 0.000665849 11 1 0.000019824 -0.000186976 -0.000252963 12 1 0.000019736 0.000186980 -0.000252970 13 1 -0.000031650 0.000056934 0.000196963 14 1 -0.000031622 -0.000056938 0.000196956 15 1 0.000009580 -0.000290333 -0.000272696 16 1 0.000009436 0.000290325 -0.000272704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061652 RMS 0.000351283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066066058 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.21090 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245021 0.770918 -0.098501 2 1 0 2.053927 1.145828 0.554880 3 1 0 1.485479 1.128950 -1.118579 4 6 0 1.245394 -0.770323 -0.098459 5 1 0 1.486042 -1.128295 -1.118513 6 1 0 2.054471 -1.144806 0.554955 7 6 0 -0.091518 1.399753 0.340225 8 6 0 -0.090846 -1.399783 0.340283 9 6 0 -1.254849 -0.669388 -0.264840 10 6 0 -1.255171 0.668774 -0.264867 11 1 0 -0.106942 2.472705 0.073687 12 1 0 -0.105753 -2.472752 0.073784 13 1 0 -2.054286 -1.270017 -0.682539 14 1 0 -2.054897 1.269003 -0.682589 15 1 0 -0.176289 -1.356805 1.447293 16 1 0 -0.176935 1.356775 1.447237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 H 1.107504 1.767450 0.000000 4 C 1.541241 2.179957 2.169222 0.000000 5 H 2.169222 2.879995 2.257246 1.107504 0.000000 6 H 2.179957 2.290634 2.880006 1.105348 1.767450 7 C 1.540860 2.171056 2.165263 2.586312 3.317776 8 C 2.586313 3.335602 3.317766 1.540860 2.165263 9 C 2.889896 3.861988 3.387077 2.507805 2.907204 10 C 2.507802 3.442338 2.907190 2.889900 3.387096 11 H 2.180259 2.580988 2.400620 3.517908 4.114138 12 H 3.517906 4.241437 4.114123 2.180259 2.400614 13 H 3.923256 4.923913 4.298269 3.388027 3.569885 14 H 3.388023 4.292893 3.569869 3.923261 4.298292 15 H 2.989449 3.468924 3.940070 2.180480 3.065766 16 H 2.180480 2.411958 3.065768 2.989438 3.940068 6 7 8 9 10 6 H 0.000000 7 C 3.335590 0.000000 8 C 2.171056 2.799537 0.000000 9 C 3.442338 2.449651 1.501518 0.000000 10 C 3.861984 1.501518 2.449651 1.338162 0.000000 11 H 4.241427 1.105669 3.881687 3.362296 2.164998 12 H 2.580995 3.881687 1.105669 2.164997 3.362296 13 H 4.292896 3.467878 2.217679 1.083663 2.138211 14 H 4.923910 2.217679 3.467879 2.138211 1.083663 15 H 2.411950 2.971767 1.111134 2.137109 2.863293 16 H 3.468897 1.111134 2.971763 2.863293 2.137110 11 12 13 14 15 11 H 0.000000 12 H 4.945457 0.000000 13 H 4.286256 2.411509 0.000000 14 H 2.411510 4.286256 2.539020 0.000000 15 H 4.068998 1.771112 2.840878 3.867871 0.000000 16 H 1.771112 4.068994 3.867871 2.840881 2.713580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296438 4.6038734 2.6098443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375101416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165872825204E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000086496 0.000060636 0.000298165 2 1 -0.000063697 -0.000018458 0.000039057 3 1 0.000058649 -0.000022277 0.000102836 4 6 0.000086512 -0.000060576 0.000298155 5 1 0.000058634 0.000022310 0.000102829 6 1 -0.000063702 0.000018427 0.000039054 7 6 0.000013623 0.000482191 -0.000596723 8 6 0.000013853 -0.000482208 -0.000596700 9 6 -0.000134886 -0.000085700 0.000405497 10 6 -0.000134921 0.000085644 0.000405481 11 1 0.000009974 -0.000206479 -0.000126750 12 1 0.000009874 0.000206481 -0.000126758 13 1 0.000016803 0.000045912 0.000130912 14 1 0.000016822 -0.000045896 0.000130910 15 1 0.000013026 -0.000177107 -0.000252979 16 1 0.000012938 0.000177102 -0.000252984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596723 RMS 0.000211451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109272809 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.47226 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247539 0.770751 -0.092348 2 1 0 2.048628 1.143913 0.572093 3 1 0 1.504450 1.126929 -1.109234 4 6 0 1.247912 -0.770155 -0.092306 5 1 0 1.505011 -1.126264 -1.109169 6 1 0 2.049172 -1.142893 0.572168 7 6 0 -0.090584 1.408485 0.326647 8 6 0 -0.089908 -1.408515 0.326705 9 6 0 -1.258460 -0.669226 -0.256943 10 6 0 -1.258782 0.668611 -0.256970 11 1 0 -0.104165 2.474454 0.031530 12 1 0 -0.102975 -2.474502 0.031628 13 1 0 -2.068365 -1.266909 -0.659748 14 1 0 -2.068974 1.265888 -0.659798 15 1 0 -0.176790 -1.395519 1.434474 16 1 0 -0.177455 1.395488 1.434416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178584 2.167691 0.000000 5 H 2.167690 2.876780 2.253193 1.107666 0.000000 6 H 2.178584 2.286805 2.876791 1.105656 1.767280 7 C 1.540401 2.169440 2.164523 2.591054 3.321512 8 C 2.591055 3.338928 3.321502 1.540401 2.164524 9 C 2.894936 3.861555 3.403857 2.513800 2.927788 10 C 2.513797 3.442705 2.927774 2.894940 3.403876 11 H 2.178315 2.587869 2.388475 3.517234 4.105583 12 H 3.517232 4.244340 4.105568 2.178315 2.388468 13 H 3.933093 4.927385 4.324061 3.400948 3.604271 14 H 3.400944 4.299661 3.604256 3.933097 4.324083 15 H 3.008758 3.484954 3.957242 2.179889 3.061220 16 H 2.179889 2.400487 3.061223 3.008748 3.957240 6 7 8 9 10 6 H 0.000000 7 C 3.338916 0.000000 8 C 2.169439 2.817000 0.000000 9 C 3.442704 2.453853 1.500902 0.000000 10 C 3.861550 1.500902 2.453853 1.337837 0.000000 11 H 4.244331 1.106151 3.894198 3.361300 2.162739 12 H 2.587876 3.894198 1.106151 2.162739 3.361300 13 H 4.299663 3.470205 2.215273 1.084169 2.136327 14 H 4.927382 2.215274 3.470205 2.136327 1.084169 15 H 2.400479 3.016148 1.111246 2.135041 2.879639 16 H 3.484927 1.111246 3.016144 2.879638 2.135042 11 12 13 14 15 11 H 0.000000 12 H 4.948956 0.000000 13 H 4.281792 2.408119 0.000000 14 H 2.408120 4.281792 2.532797 0.000000 15 H 4.117065 1.771335 2.824953 3.879359 0.000000 16 H 1.771335 4.117061 3.879359 2.824956 2.791008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174147 4.6014094 2.5921696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307775459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Exercice 1_Butadiene+Ethylene_PM6_IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175970789985E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000001597 0.000068640 0.000115581 2 1 -0.000052035 -0.000013427 -0.000005078 3 1 0.000008303 -0.000016724 0.000080572 4 6 -0.000001567 -0.000068634 0.000115587 5 1 0.000008294 0.000016732 0.000080570 6 1 -0.000052040 0.000013401 -0.000005079 7 6 -0.000016537 0.000211155 -0.000189779 8 6 -0.000016437 -0.000211175 -0.000189772 9 6 -0.000011041 -0.000093037 0.000175395 10 6 -0.000011083 0.000093036 0.000175387 11 1 0.000001845 -0.000219794 -0.000014975 12 1 0.000001739 0.000219798 -0.000014983 13 1 0.000055171 0.000036452 0.000072183 14 1 0.000055188 -0.000036421 0.000072183 15 1 0.000015917 -0.000075154 -0.000233896 16 1 0.000015879 0.000075152 -0.000233895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233896 RMS 0.000105470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228327210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 5.73365 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73365 2 -0.11452 -5.47226 3 -0.11432 -5.21090 4 -0.11401 -4.94954 5 -0.11358 -4.68820 6 -0.11300 -4.42689 7 -0.11226 -4.16623 8 -0.11120 -3.91580 9 -0.10887 -3.65788 10 -0.10462 -3.39691 11 -0.09860 -3.13566 12 -0.09111 -2.87435 13 -0.08245 -2.61303 14 -0.07292 -2.35172 15 -0.06276 -2.09040 16 -0.05224 -1.82909 17 -0.04160 -1.56779 18 -0.03116 -1.30650 19 -0.02128 -1.04521 20 -0.01250 -0.78391 21 -0.00558 -0.52261 22 -0.00132 -0.26131 23 0.00000 0.00000 24 -0.00099 0.26117 25 -0.00331 0.52237 26 -0.00628 0.78358 27 -0.00946 1.04481 28 -0.01264 1.30607 29 -0.01570 1.56736 30 -0.01858 1.82867 31 -0.02124 2.09000 32 -0.02368 2.35133 33 -0.02589 2.61267 34 -0.02788 2.87401 35 -0.02965 3.13536 36 -0.03122 3.39670 37 -0.03261 3.65803 38 -0.03382 3.91937 39 -0.03487 4.18070 40 -0.03578 4.44202 41 -0.03657 4.70335 42 -0.03724 4.96467 43 -0.03782 5.22600 44 -0.03832 5.48732 45 -0.03874 5.74865 46 -0.03910 6.00997 47 -0.03941 6.27129 48 -0.03967 6.53261 49 -0.03989 6.79391 50 -0.04008 7.05520 51 -0.04024 7.31647 52 -0.04037 7.57770 53 -0.04049 7.83890 54 -0.04060 8.10005 55 -0.04069 8.36118 56 -0.04078 8.62233 57 -0.04086 8.88352 58 -0.04094 9.14475 59 -0.04102 9.40601 60 -0.04109 9.66725 61 -0.04116 9.92844 62 -0.04123 10.18954 63 -0.04129 10.45058 64 -0.04135 10.71160 65 -0.04140 10.97267 66 -0.04144 11.23380 67 -0.04148 11.49498 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247539 0.770751 -0.092348 2 1 0 2.048628 1.143913 0.572093 3 1 0 1.504450 1.126929 -1.109234 4 6 0 1.247912 -0.770155 -0.092306 5 1 0 1.505011 -1.126264 -1.109169 6 1 0 2.049172 -1.142893 0.572168 7 6 0 -0.090584 1.408485 0.326647 8 6 0 -0.089908 -1.408515 0.326705 9 6 0 -1.258460 -0.669226 -0.256943 10 6 0 -1.258782 0.668611 -0.256970 11 1 0 -0.104165 2.474454 0.031530 12 1 0 -0.102975 -2.474502 0.031628 13 1 0 -2.068365 -1.266909 -0.659748 14 1 0 -2.068974 1.265888 -0.659798 15 1 0 -0.176790 -1.395519 1.434474 16 1 0 -0.177455 1.395488 1.434416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178584 2.167691 0.000000 5 H 2.167690 2.876780 2.253193 1.107666 0.000000 6 H 2.178584 2.286805 2.876791 1.105656 1.767280 7 C 1.540401 2.169440 2.164523 2.591054 3.321512 8 C 2.591055 3.338928 3.321502 1.540401 2.164524 9 C 2.894936 3.861555 3.403857 2.513800 2.927788 10 C 2.513797 3.442705 2.927774 2.894940 3.403876 11 H 2.178315 2.587869 2.388475 3.517234 4.105583 12 H 3.517232 4.244340 4.105568 2.178315 2.388468 13 H 3.933093 4.927385 4.324061 3.400948 3.604271 14 H 3.400944 4.299661 3.604256 3.933097 4.324083 15 H 3.008758 3.484954 3.957242 2.179889 3.061220 16 H 2.179889 2.400487 3.061223 3.008748 3.957240 6 7 8 9 10 6 H 0.000000 7 C 3.338916 0.000000 8 C 2.169439 2.817000 0.000000 9 C 3.442704 2.453853 1.500902 0.000000 10 C 3.861550 1.500902 2.453853 1.337837 0.000000 11 H 4.244331 1.106151 3.894198 3.361300 2.162739 12 H 2.587876 3.894198 1.106151 2.162739 3.361300 13 H 4.299663 3.470205 2.215273 1.084169 2.136327 14 H 4.927382 2.215274 3.470205 2.136327 1.084169 15 H 2.400479 3.016148 1.111246 2.135041 2.879639 16 H 3.484927 1.111246 3.016144 2.879638 2.135042 11 12 13 14 15 11 H 0.000000 12 H 4.948956 0.000000 13 H 4.281792 2.408119 0.000000 14 H 2.408120 4.281792 2.532797 0.000000 15 H 4.117065 1.771335 2.824953 3.879359 0.000000 16 H 1.771335 4.117061 3.879359 2.824956 2.791008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174147 4.6014094 2.5921696 ********************************************************************** 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 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156309 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156309 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865393 0.000000 0.000000 0.000000 14 H 0.000000 0.865392 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.243538 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122245 7 C -0.254887 8 C -0.254887 9 C -0.156309 10 C -0.156309 11 H 0.128597 12 H 0.128597 13 H 0.134607 14 H 0.134608 15 H 0.140912 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007079 4 C 0.007079 7 C 0.014622 8 C 0.014622 9 C -0.021701 10 C -0.021701 APT charges: 1 1 C -0.243538 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122245 7 C -0.254887 8 C -0.254887 9 C -0.156309 10 C -0.156309 11 H 0.128597 12 H 0.128597 13 H 0.134607 14 H 0.134608 15 H 0.140912 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007079 4 C 0.007079 7 C 0.014622 8 C 0.014622 9 C -0.021701 10 C -0.021701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= 0.0001 Z= 0.2495 Tot= 0.5167 N-N= 1.465307775459D+02 E-N=-2.511306512447D+02 KE=-2.116452866909D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.189 -0.004 41.015 2.546 0.000 21.043 This type of calculation cannot be archived. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 5 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 17:07:02 2016.