Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8108. 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 11-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\IRC butadiene+ethene pm6.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity --------------------------------------------------- 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=2,140=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=2,135=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 -2.62019 0.48077 0. H -2.30491 0.1108 0.97066 H -2.50629 1.55114 -0.10897 C -2.62024 -2.33962 -0.00006 H -2.30503 -1.96973 0.97064 H -2.50631 -3.40999 -0.10908 C -3.50094 -1.63499 -0.79478 C -3.50092 -0.22385 -0.79476 H -4.08701 -2.15227 -1.55394 H -4.08697 0.29347 -1.5539 C -0.78416 -0.23856 -0.76375 H -0.25664 0.31766 0.00097 H -0.94775 0.31359 -1.68134 C -0.78413 -1.6203 -0.76364 H -0.94737 -2.17259 -1.68121 H -0.25675 -2.17639 0.00126 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 -2.620192 0.480769 0.000000 2 1 0 -2.304909 0.110802 0.970657 3 1 0 -2.506285 1.551142 -0.108973 4 6 0 -2.620239 -2.339624 -0.000058 5 1 0 -2.305034 -1.969730 0.970639 6 1 0 -2.506307 -3.409990 -0.109077 7 6 0 -3.500940 -1.634992 -0.794781 8 6 0 -3.500917 -0.223847 -0.794758 9 1 0 -4.087006 -2.152271 -1.553939 10 1 0 -4.086968 0.293473 -1.553896 11 6 0 -0.784163 -0.238564 -0.763750 12 1 0 -0.256642 0.317663 0.000965 13 1 0 -0.947746 0.313585 -1.681343 14 6 0 -0.784133 -1.620305 -0.763643 15 1 0 -0.947373 -2.172590 -1.681206 16 1 0 -0.256751 -2.176387 0.001261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085566 0.000000 3 H 1.081919 1.811279 0.000000 4 C 2.820393 2.654488 3.893958 0.000000 5 H 2.654507 2.080532 3.688171 1.085554 0.000000 6 H 3.893953 3.688138 4.961132 1.081919 1.811255 7 C 2.425662 2.755913 3.407510 1.379755 2.158460 8 C 1.379783 2.158498 2.147133 2.425624 2.755879 9 H 3.391043 3.830268 4.278069 2.145006 3.095519 10 H 2.145019 3.095557 2.483564 3.391004 3.830229 11 C 2.114653 2.333001 2.568557 2.892897 2.884110 12 H 2.369171 2.275630 2.567966 3.556370 3.219991 13 H 2.377381 2.985987 2.536324 3.558577 3.753501 14 C 2.892884 2.883971 3.667762 2.114655 2.333018 15 H 3.558805 3.753553 4.332240 2.377528 2.986081 16 H 3.556168 3.219614 4.355115 2.369119 2.275492 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 C 3.407479 1.411145 0.000000 9 H 2.483564 1.089666 2.153758 0.000000 10 H 4.278040 2.153755 1.089663 2.445744 0.000000 11 C 3.667740 3.054808 2.716971 3.898134 3.437429 12 H 4.355284 3.869308 3.384040 4.815598 4.133954 13 H 4.331991 3.331928 2.755639 3.993949 3.141872 14 C 2.568523 2.717025 3.054829 3.437517 3.898175 15 H 2.536341 2.755987 3.332263 3.142277 3.994337 16 H 2.567967 3.384014 3.869195 4.134015 4.815525 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083330 1.818736 0.000000 14 C 1.381741 2.149091 2.146829 0.000000 15 H 2.146816 3.083532 2.486175 1.083323 0.000000 16 H 2.149084 2.494050 3.083600 1.082791 1.818700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993612 3.8660841 2.4556534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470487388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860203618 A.U. after 16 cycles NFock= 15 Conv=0.19D-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=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92621 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153910 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153905 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280317 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268442 2 H 0.149204 3 H 0.134657 4 C -0.268433 5 H 0.149200 6 H 0.134657 7 C -0.153910 8 C -0.153905 9 H 0.137504 10 H 0.137501 11 C -0.280309 12 H 0.137454 13 H 0.143847 14 C -0.280317 15 H 0.143844 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015420 4 C 0.015424 7 C -0.016407 8 C -0.016404 11 C 0.000992 14 C 0.000975 APT charges: 1 1 C -0.268442 2 H 0.149204 3 H 0.134657 4 C -0.268433 5 H 0.149200 6 H 0.134657 7 C -0.153910 8 C -0.153905 9 H 0.137504 10 H 0.137501 11 C -0.280309 12 H 0.137454 13 H 0.143847 14 C -0.280317 15 H 0.143844 16 H 0.137448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015420 4 C 0.015424 7 C -0.016407 8 C -0.016404 11 C 0.000992 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0000 Z= 0.1475 Tot= 0.5522 N-N= 1.440470487388D+02 E-N=-2.461440958432D+02 KE=-2.102708401812D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.490 0.000 60.145 7.637 0.000 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020070 -0.000000970 -0.000004535 2 1 0.000006288 0.000002323 -0.000005459 3 1 -0.000007335 0.000003690 0.000006183 4 6 0.000035554 -0.000020047 0.000006818 5 1 0.000011897 0.000001483 -0.000000174 6 1 -0.000007987 -0.000005740 0.000005705 7 6 -0.000003418 0.000076903 -0.000033031 8 6 0.000008234 -0.000058936 -0.000014271 9 1 -0.000004272 0.000001237 0.000003522 10 1 -0.000005221 -0.000000361 0.000004077 11 6 -0.000025938 0.000051210 0.000014283 12 1 -0.000000858 -0.000005368 0.000003562 13 1 -0.000000229 0.000002834 -0.000003419 14 6 -0.000018540 -0.000046720 0.000013722 15 1 -0.000016778 -0.000006141 -0.000002137 16 1 0.000008531 0.000004604 0.000005153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076903 RMS 0.000020488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370230 1.415057 0.518505 2 1 0 -0.024347 1.036324 1.475648 3 1 0 -0.244221 2.483751 0.408450 4 6 0 -0.370277 -1.415057 0.518447 5 1 0 -0.024469 -1.036394 1.475631 6 1 0 -0.244243 -2.483743 0.408346 7 6 0 -1.232063 -0.711410 -0.278554 8 6 0 -1.232040 0.711427 -0.278530 9 1 0 -1.814511 -1.220191 -1.046651 10 1 0 -1.814475 1.220248 -1.046607 11 6 0 1.499255 0.683560 -0.256265 12 1 0 2.000346 1.249764 0.519306 13 1 0 1.309472 1.245675 -1.163117 14 6 0 1.499286 -0.683574 -0.256157 15 1 0 1.309835 -1.245828 -1.162983 16 1 0 2.000243 -1.249632 0.519594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085908 0.000000 3 H 1.081710 1.811712 0.000000 4 C 2.830114 2.654274 3.902396 0.000000 5 H 2.654290 2.072718 3.684914 1.085896 0.000000 6 H 3.902391 3.684883 4.967494 1.081710 1.811689 7 C 2.428976 2.755064 3.414214 1.368578 2.154313 8 C 1.368604 2.154350 2.142163 2.428938 2.755030 9 H 3.388244 3.828648 4.278120 2.138532 3.098378 10 H 2.138544 3.098412 2.485825 3.388206 3.828609 11 C 2.151820 2.333523 2.592728 2.915394 2.877402 12 H 2.376332 2.249340 2.563804 3.566669 3.200150 13 H 2.382843 2.964116 2.533104 3.567732 3.735002 14 C 2.915381 2.877266 3.676067 2.151823 2.333539 15 H 3.567958 3.735055 4.335233 2.382986 2.964206 16 H 3.566470 3.199781 4.357536 2.376286 2.249209 6 7 8 9 10 6 H 0.000000 7 C 2.142145 0.000000 8 C 3.414184 1.422837 0.000000 9 H 2.485825 1.089990 2.158803 0.000000 10 H 4.278092 2.158799 1.089987 2.440439 0.000000 11 C 3.676045 3.067008 2.731528 3.902567 3.448692 12 H 4.357702 3.864098 3.372636 4.806874 4.123810 13 H 4.334985 3.327467 2.743574 3.981624 3.126222 14 C 2.592695 2.731583 3.067029 3.448781 3.902610 15 H 2.533114 2.743914 3.327797 3.126616 3.982008 16 H 2.563811 3.372615 3.863989 4.123875 4.806804 11 12 13 14 15 11 C 0.000000 12 H 1.083138 0.000000 13 H 1.083685 1.818756 0.000000 14 C 1.367135 2.142476 2.140236 0.000000 15 H 2.140224 3.087861 2.491503 1.083676 0.000000 16 H 2.142470 2.499396 3.087918 1.083130 1.818721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835744 3.8274342 2.4374172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259140676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 4.284073 1.756363 0.971514 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) = 0.111883161393 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010073939 0.003807809 0.003820904 2 1 0.000503835 -0.000062131 -0.000625641 3 1 -0.000429006 0.000215722 0.000286282 4 6 -0.010058724 -0.003829032 0.003832443 5 1 0.000509601 0.000066057 -0.000620361 6 1 -0.000429676 -0.000217769 0.000285850 7 6 0.000143445 -0.002491972 0.000590507 8 6 0.000155309 0.002510257 0.000609755 9 1 0.000230218 0.000164764 -0.000290152 10 1 0.000229218 -0.000163857 -0.000289548 11 6 0.010429220 -0.002362904 -0.004150752 12 1 -0.000456993 0.000015663 0.000062749 13 1 -0.000362696 0.000024824 0.000286883 14 6 0.010437212 0.002367245 -0.004151047 15 1 -0.000379783 -0.000028203 0.000288127 16 1 -0.000447242 -0.000016473 0.000064001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437212 RMS 0.003356739 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 = 0.000023837 at pt 19 Maximum DWI gradient std dev = 0.034188605 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387393 1.421145 0.524231 2 1 0 -0.013998 1.034333 1.467335 3 1 0 -0.253780 2.488555 0.414258 4 6 0 -0.387432 -1.421159 0.524182 5 1 0 -0.014064 -1.034389 1.467315 6 1 0 -0.253817 -2.488563 0.414162 7 6 0 -1.231472 -0.716013 -0.277201 8 6 0 -1.231452 0.716042 -0.277168 9 1 0 -1.810788 -1.217586 -1.052610 10 1 0 -1.810765 1.217660 -1.052552 11 6 0 1.516560 0.678551 -0.263134 12 1 0 1.993784 1.251790 0.521956 13 1 0 1.302770 1.247782 -1.159930 14 6 0 1.516598 -0.678563 -0.263025 15 1 0 1.302909 -1.247957 -1.159747 16 1 0 1.993792 -1.251644 0.522196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085584 0.000000 3 H 1.081346 1.811415 0.000000 4 C 2.842304 2.656771 3.913542 0.000000 5 H 2.656771 2.068722 3.684769 1.085585 0.000000 6 H 3.913538 3.684764 4.977118 1.081346 1.811419 7 C 2.433559 2.754879 3.421002 1.360827 2.150996 8 C 1.360826 2.150999 2.139092 2.433549 2.754862 9 H 3.387534 3.827495 4.279189 2.133930 3.100291 10 H 2.133926 3.100292 2.488154 3.387527 3.827479 11 C 2.190075 2.337459 2.620893 2.941740 2.876009 12 H 2.387194 2.229847 2.567631 3.579785 3.186185 13 H 2.392302 2.946516 2.537801 3.579982 3.720857 14 C 2.941723 2.875915 3.691014 2.190086 2.337438 15 H 3.580085 3.720840 4.343074 2.392252 2.946436 16 H 3.579644 3.185938 4.364896 2.387252 2.229784 6 7 8 9 10 6 H 0.000000 7 C 2.139094 0.000000 8 C 3.420994 1.432055 0.000000 9 H 2.488164 1.090157 2.162374 0.000000 10 H 4.279186 2.162370 1.090158 2.435247 0.000000 11 C 3.691013 3.081669 2.748304 3.910224 3.461923 12 H 4.365041 3.861759 3.365676 4.801234 4.117625 13 H 4.342926 3.325370 2.735745 3.972884 3.115531 14 C 2.620888 2.748362 3.081705 3.462007 3.910289 15 H 2.537654 2.735861 3.325541 3.115688 3.973125 16 H 2.567760 3.365749 3.861732 4.117767 4.801245 11 12 13 14 15 11 C 0.000000 12 H 1.082919 0.000000 13 H 1.083500 1.818311 0.000000 14 C 1.357114 2.137795 2.135642 0.000000 15 H 2.135648 3.090982 2.495740 1.083504 0.000000 16 H 2.137790 2.503434 3.090986 1.082917 1.818314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607973 3.7813210 2.4150309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316759417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000358 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000042 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) = 0.109551445380 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.015312972 0.005884113 0.005786549 2 1 0.000633835 -0.000050772 -0.000723771 3 1 -0.000835335 0.000403482 0.000506912 4 6 -0.015313951 -0.005884050 0.005786255 5 1 0.000634220 0.000050424 -0.000724520 6 1 -0.000835770 -0.000403644 0.000507209 7 6 0.000047574 -0.003473910 0.000852549 8 6 0.000043991 0.003474018 0.000851243 9 1 0.000275807 0.000218584 -0.000429533 10 1 0.000275426 -0.000218405 -0.000429465 11 6 0.016007619 -0.003384271 -0.006357917 12 1 -0.000433880 0.000087852 0.000079873 13 1 -0.000379668 0.000085167 0.000286213 14 6 0.016006569 0.003383821 -0.006359578 15 1 -0.000381328 -0.000083927 0.000288410 16 1 -0.000432137 -0.000088483 0.000079571 ------------------------------------------------------------------- Cartesian Forces: Max 0.016007619 RMS 0.005108437 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 = 0.000017183 at pt 45 Maximum DWI gradient std dev = 0.020863500 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404356 1.427631 0.530465 2 1 0 -0.006136 1.033688 1.460060 3 1 0 -0.266080 2.494188 0.421353 4 6 0 -0.404396 -1.427645 0.530415 5 1 0 -0.006198 -1.033746 1.460039 6 1 0 -0.266122 -2.494198 0.421258 7 6 0 -1.231445 -0.719798 -0.276235 8 6 0 -1.231427 0.719828 -0.276203 9 1 0 -1.807779 -1.215013 -1.058200 10 1 0 -1.807759 1.215088 -1.058142 11 6 0 1.534277 0.674717 -0.270152 12 1 0 1.989953 1.253595 0.523314 13 1 0 1.298749 1.249572 -1.157668 14 6 0 1.534315 -0.674730 -0.270043 15 1 0 1.298873 -1.249745 -1.157478 16 1 0 1.989972 -1.253450 0.523548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085319 0.000000 3 H 1.081004 1.810951 0.000000 4 C 2.855276 2.661018 3.925787 0.000000 5 H 2.661017 2.067434 3.686831 1.085319 0.000000 6 H 3.925784 3.686826 4.988386 1.081004 1.810952 7 C 2.438502 2.755144 3.427575 1.354896 2.148125 8 C 1.354897 2.148129 2.137015 2.438495 2.755130 9 H 3.387775 3.826775 4.280664 2.130351 3.101625 10 H 2.130348 3.101627 2.490336 3.387769 3.826762 11 C 2.228490 2.344221 2.651404 2.969729 2.878449 12 H 2.400636 2.215903 2.576655 3.594719 3.177106 13 H 2.404592 2.932888 2.547757 3.594137 3.710635 14 C 2.969710 2.878357 3.709648 2.228501 2.344196 15 H 3.594228 3.710609 4.354172 2.404528 2.932790 16 H 3.594586 3.176871 4.375501 2.400706 2.215847 6 7 8 9 10 6 H 0.000000 7 C 2.137017 0.000000 8 C 3.427569 1.439626 0.000000 9 H 2.490344 1.090352 2.165019 0.000000 10 H 4.280662 2.165017 1.090352 2.430101 0.000000 11 C 3.709651 3.097407 2.766079 3.919367 3.475936 12 H 4.375642 3.861472 3.361759 4.797706 4.114012 13 H 4.354038 3.325241 2.731190 3.966685 3.108293 14 C 2.651403 2.766134 3.097444 3.476016 3.919434 15 H 2.547603 2.731289 3.325399 3.108431 3.966916 16 H 2.576797 3.361840 3.861456 4.114161 4.797727 11 12 13 14 15 11 C 0.000000 12 H 1.082741 0.000000 13 H 1.083336 1.817547 0.000000 14 C 1.349446 2.134352 2.132207 0.000000 15 H 2.132208 3.093439 2.499317 1.083336 0.000000 16 H 2.134349 2.507045 3.093444 1.082741 1.817548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3354317 3.7317132 2.3908530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982424532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000378 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000049 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) = 0.106589104913 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-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=5.90D-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 -0.017284600 0.007003705 0.006926009 2 1 0.000506107 0.000055768 -0.000664927 3 1 -0.001227275 0.000539357 0.000698569 4 6 -0.017284687 -0.007004543 0.006926149 5 1 0.000506575 -0.000055829 -0.000665060 6 1 -0.001227618 -0.000539494 0.000698708 7 6 -0.000413068 -0.003232862 0.000642456 8 6 -0.000414726 0.003233722 0.000642438 9 1 0.000229401 0.000234415 -0.000447699 10 1 0.000229114 -0.000234334 -0.000447625 11 6 0.018575370 -0.002846251 -0.007352711 12 1 -0.000204914 0.000098894 -0.000002099 13 1 -0.000179714 0.000094675 0.000200254 14 6 0.018575145 0.002846338 -0.007352423 15 1 -0.000181179 -0.000094594 0.000200649 16 1 -0.000203931 -0.000098968 -0.000002688 ------------------------------------------------------------------- Cartesian Forces: Max 0.018575370 RMS 0.005836151 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 = 0.011176274 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421055 1.434375 0.537064 2 1 0 -0.000985 1.034565 1.454133 3 1 0 -0.281592 2.500644 0.429849 4 6 0 -0.421095 -1.434391 0.537014 5 1 0 -0.001042 -1.034623 1.454111 6 1 0 -0.281638 -2.500655 0.429755 7 6 0 -1.231905 -0.722795 -0.275621 8 6 0 -1.231889 0.722825 -0.275589 9 1 0 -1.805675 -1.212524 -1.063203 10 1 0 -1.805657 1.212599 -1.063144 11 6 0 1.552269 0.671979 -0.277256 12 1 0 1.989287 1.255124 0.523278 13 1 0 1.297775 1.251074 -1.156514 14 6 0 1.552306 -0.671992 -0.277146 15 1 0 1.297886 -1.251246 -1.156321 16 1 0 1.989316 -1.254980 0.523507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085045 0.000000 3 H 1.080682 1.810327 0.000000 4 C 2.868766 2.667085 3.938964 0.000000 5 H 2.667084 2.069189 3.691332 1.085046 0.000000 6 H 3.938961 3.691328 5.001299 1.080682 1.810328 7 C 2.443628 2.755999 3.433852 1.350614 2.145748 8 C 1.350615 2.145751 2.135731 2.443622 2.755988 9 H 3.388820 3.826656 4.282481 2.127671 3.102453 10 H 2.127669 3.102455 2.492160 3.388816 3.826646 11 C 2.266798 2.354098 2.684596 2.998998 2.884943 12 H 2.417038 2.208239 2.591706 3.611595 3.173453 13 H 2.419955 2.923890 2.563664 3.610301 3.704956 14 C 2.998979 2.884853 3.732109 2.266809 2.354070 15 H 3.610384 3.704925 4.368908 2.419880 2.923781 16 H 3.611468 3.173228 4.389818 2.417116 2.208191 6 7 8 9 10 6 H 0.000000 7 C 2.135732 0.000000 8 C 3.433848 1.445619 0.000000 9 H 2.492167 1.090565 2.166827 0.000000 10 H 4.282481 2.166826 1.090565 2.425123 0.000000 11 C 3.732115 3.114004 2.784623 3.929993 3.490782 12 H 4.389957 3.863481 3.361176 4.796660 4.113411 13 H 4.368783 3.327373 2.730252 3.963511 3.105075 14 C 2.684599 2.784676 3.114042 3.490859 3.930063 15 H 2.563504 2.730336 3.327522 3.105198 3.963735 16 H 2.591858 3.361263 3.863473 4.113563 4.796689 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.083150 1.816565 0.000000 14 C 1.343970 2.131996 2.129849 0.000000 15 H 2.129850 3.095316 2.502320 1.083150 0.000000 16 H 2.131994 2.510104 3.095319 1.082542 1.816565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080732 3.6792246 2.3652025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2280567031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000403 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000052 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) = 0.103406793123 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=6.20D-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 -0.017519198 0.007289238 0.007297629 2 1 0.000294978 0.000180620 -0.000529341 3 1 -0.001539067 0.000616006 0.000828784 4 6 -0.017519282 -0.007289762 0.007297535 5 1 0.000295277 -0.000180689 -0.000529435 6 1 -0.001539337 -0.000616102 0.000828861 7 6 -0.000802322 -0.002656043 0.000420939 8 6 -0.000803498 0.002656638 0.000420858 9 1 0.000155047 0.000227720 -0.000407746 10 1 0.000154833 -0.000227672 -0.000407702 11 6 0.019257171 -0.002090521 -0.007593534 12 1 0.000077606 0.000093429 -0.000105364 13 1 0.000076784 0.000087451 0.000088610 14 6 0.019256843 0.002090536 -0.007593269 15 1 0.000075896 -0.000087356 0.000088899 16 1 0.000078270 -0.000093491 -0.000105725 ------------------------------------------------------------------- Cartesian Forces: Max 0.019257171 RMS 0.005979760 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 = 0.000006176 at pt 34 Maximum DWI gradient std dev = 0.007665372 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437479 1.441156 0.543828 2 1 0 0.001646 1.036877 1.449609 3 1 0 -0.300101 2.507695 0.439499 4 6 0 -0.437519 -1.441172 0.543778 5 1 0 0.001592 -1.036936 1.449586 6 1 0 -0.300149 -2.507707 0.439406 7 6 0 -1.232718 -0.725156 -0.275225 8 6 0 -1.232702 0.725187 -0.275194 9 1 0 -1.804395 -1.210131 -1.067581 10 1 0 -1.804380 1.210207 -1.067521 11 6 0 1.570377 0.670031 -0.284374 12 1 0 1.991616 1.256419 0.521956 13 1 0 1.299675 1.252325 -1.156422 14 6 0 1.570414 -0.670043 -0.284264 15 1 0 1.299778 -1.252497 -1.156227 16 1 0 1.991651 -1.256275 0.522181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084764 0.000000 3 H 1.080399 1.809607 0.000000 4 C 2.882328 2.674719 3.952633 0.000000 5 H 2.674719 2.073813 3.698067 1.084764 0.000000 6 H 3.952630 3.698063 5.015403 1.080399 1.809607 7 C 2.448706 2.757439 3.439758 1.347511 2.143759 8 C 1.347512 2.143761 2.134917 2.448702 2.757430 9 H 3.390342 3.827150 4.284439 2.125608 3.102856 10 H 2.125606 3.102857 2.493480 3.390340 3.827142 11 C 2.304786 2.366894 2.720237 3.028970 2.895071 12 H 2.436208 2.206518 2.612366 3.630175 3.174929 13 H 2.438076 2.919366 2.584996 3.628147 3.703649 14 C 3.028949 2.894983 3.757749 2.304796 2.366865 15 H 3.628224 3.703614 4.386912 2.437994 2.919248 16 H 3.630051 3.174710 4.407542 2.436292 2.206473 6 7 8 9 10 6 H 0.000000 7 C 2.134918 0.000000 8 C 3.439755 1.450343 0.000000 9 H 2.493486 1.090799 2.167986 0.000000 10 H 4.284440 2.167985 1.090799 2.420337 0.000000 11 C 3.757758 3.131129 2.803637 3.941765 3.506294 12 H 4.407681 3.867618 3.363612 4.797937 4.115600 13 H 4.386793 3.331660 2.732650 3.963185 3.105614 14 C 2.720241 2.803688 3.131167 3.506368 3.941835 15 H 2.584834 2.732725 3.331802 3.105728 3.963404 16 H 2.612524 3.363703 3.867615 4.115755 4.797972 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 H 1.082965 1.815421 0.000000 14 C 1.340074 2.130413 2.128253 0.000000 15 H 2.128253 3.096707 2.504821 1.082965 0.000000 16 H 2.130412 2.512694 3.096709 1.082340 1.815421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2799145 3.6249456 2.3386750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9311776737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.100226402702 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.016869118 0.007045627 0.007169063 2 1 0.000088717 0.000288855 -0.000378668 3 1 -0.001751197 0.000639327 0.000896380 4 6 -0.016869179 -0.007045984 0.007168857 5 1 0.000088916 -0.000288918 -0.000378730 6 1 -0.001751408 -0.000639396 0.000896411 7 6 -0.001059837 -0.002059281 0.000274564 8 6 -0.001060677 0.002059721 0.000274477 9 1 0.000082520 0.000211530 -0.000345671 10 1 0.000082360 -0.000211499 -0.000345644 11 6 0.018870079 -0.001449033 -0.007404741 12 1 0.000330974 0.000081888 -0.000196738 13 1 0.000308610 0.000074403 -0.000014166 14 6 0.018869773 0.001449024 -0.007404459 15 1 0.000308019 -0.000074345 -0.000013960 16 1 0.000331449 -0.000081921 -0.000196974 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870079 RMS 0.005805850 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= -0.0001559770 Current lowest Hessian eigenvalue = 0.0000211520 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003512 at pt 34 Maximum DWI gradient std dev = 0.005496871 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453640 1.447820 0.550618 2 1 0 0.002085 1.040456 1.446415 3 1 0 -0.321246 2.515110 0.450019 4 6 0 -0.453680 -1.447837 0.550568 5 1 0 0.002033 -1.040515 1.446391 6 1 0 -0.321296 -2.515123 0.449927 7 6 0 -1.233789 -0.727017 -0.274949 8 6 0 -1.233774 0.727048 -0.274918 9 1 0 -1.803831 -1.207830 -1.071354 10 1 0 -1.803818 1.207906 -1.071295 11 6 0 1.588508 0.668632 -0.291463 12 1 0 1.996619 1.257521 0.519521 13 1 0 1.304110 1.253365 -1.157280 14 6 0 1.588545 -0.668644 -0.291352 15 1 0 1.304206 -1.253537 -1.157083 16 1 0 1.996658 -1.257376 0.519743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084474 0.000000 3 H 1.080164 1.808853 0.000000 4 C 2.895657 2.683629 3.966433 0.000000 5 H 2.683629 2.080971 3.706715 1.084474 0.000000 6 H 3.966431 3.706711 5.030233 1.080164 1.808853 7 C 2.453592 2.759427 3.445243 1.345225 2.142090 8 C 1.345226 2.142092 2.134340 2.453588 2.759421 9 H 3.392092 3.828222 4.286364 2.123946 3.102931 10 H 2.123945 3.102932 2.494233 3.392091 3.828216 11 C 2.342350 2.382270 2.757977 3.059246 2.908302 12 H 2.457834 2.210070 2.637964 3.650189 3.180948 13 H 2.458539 2.918874 2.610975 3.647336 3.706265 14 C 3.059225 2.908215 3.785924 2.342361 2.382239 15 H 3.647410 3.706227 4.407671 2.458452 2.918751 16 H 3.650069 3.180734 4.428226 2.457922 2.210030 6 7 8 9 10 6 H 0.000000 7 C 2.134341 0.000000 8 C 3.445241 1.454064 0.000000 9 H 2.494238 1.091050 2.168647 0.000000 10 H 4.286366 2.168646 1.091051 2.415736 0.000000 11 C 3.785935 3.148566 2.822935 3.954404 3.522333 12 H 4.428364 3.873642 3.368675 4.801277 4.120252 13 H 4.407557 3.337866 2.737960 3.965371 3.109449 14 C 2.757983 2.822985 3.148605 3.522406 3.954476 15 H 2.610811 2.738029 3.338004 3.109555 3.965586 16 H 2.638127 3.368769 3.873643 4.120408 4.801316 11 12 13 14 15 11 C 0.000000 12 H 1.082145 0.000000 13 H 1.082791 1.814180 0.000000 14 C 1.337276 2.129355 2.127171 0.000000 15 H 2.127171 3.097716 2.506902 1.082791 0.000000 16 H 2.129354 2.514897 3.097718 1.082145 1.814181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2518227 3.5697021 2.3117088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6161800592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000436 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) = 0.971656300788E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015793349 0.006508523 0.006753324 2 1 -0.000077102 0.000366793 -0.000243180 3 1 -0.001864280 0.000621397 0.000910086 4 6 -0.015793401 -0.006508765 0.006753069 5 1 -0.000076970 -0.000366847 -0.000243222 6 1 -0.001864441 -0.000621445 0.000910084 7 6 -0.001206836 -0.001551391 0.000204097 8 6 -0.001207441 0.001551718 0.000204013 9 1 0.000023348 0.000192217 -0.000281425 10 1 0.000023227 -0.000192196 -0.000281410 11 6 0.017910812 -0.000986261 -0.006985231 12 1 0.000524409 0.000069339 -0.000262890 13 1 0.000483563 0.000060681 -0.000094738 14 6 0.017910546 0.000986238 -0.006984958 15 1 0.000483152 -0.000060647 -0.000094575 16 1 0.000524763 -0.000069353 -0.000263046 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910812 RMS 0.005467570 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 = 0.000001979 at pt 34 Maximum DWI gradient std dev = 0.004121766 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469563 1.454272 0.557352 2 1 0 0.000698 1.045095 1.444407 3 1 0 -0.344586 2.522671 0.461125 4 6 0 -0.469603 -1.454289 0.557302 5 1 0 0.000648 -1.045155 1.444383 6 1 0 -0.344639 -2.522685 0.461032 7 6 0 -1.235063 -0.728487 -0.274721 8 6 0 -1.235048 0.728518 -0.274690 9 1 0 -1.803863 -1.205610 -1.074588 10 1 0 -1.803850 1.205686 -1.074528 11 6 0 1.606621 0.667608 -0.298495 12 1 0 2.003918 1.258463 0.516172 13 1 0 1.310671 1.254232 -1.158949 14 6 0 1.606657 -0.667621 -0.298385 15 1 0 1.310763 -1.254403 -1.158750 16 1 0 2.003961 -1.258319 0.516393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.079979 1.808120 0.000000 4 C 2.908561 2.693521 3.980086 0.000000 5 H 2.693521 2.090249 3.716902 1.084177 0.000000 6 H 3.980084 3.716898 5.045356 1.079979 1.808120 7 C 2.458205 2.761901 3.450282 1.343495 2.140696 8 C 1.343496 2.140697 2.133854 2.458203 2.761896 9 H 3.393900 3.829810 4.288121 2.122535 3.102776 10 H 2.122534 3.102777 2.494420 3.393899 3.829806 11 C 2.379465 2.399832 2.797408 3.089585 2.924095 12 H 2.481561 2.218115 2.667719 3.671378 3.190819 13 H 2.480915 2.921854 2.640730 3.667557 3.712233 14 C 3.089564 2.924008 3.816041 2.379475 2.399800 15 H 3.667627 3.712194 4.430628 2.480824 2.921727 16 H 3.671260 3.190609 4.451361 2.481652 2.218078 6 7 8 9 10 6 H 0.000000 7 C 2.133855 0.000000 8 C 3.450280 1.457004 0.000000 9 H 2.494424 1.091314 2.168925 0.000000 10 H 4.288122 2.168925 1.091314 2.411296 0.000000 11 C 3.816053 3.166198 2.842422 3.967702 3.538795 12 H 4.451498 3.881299 3.375975 4.806388 4.127010 13 H 4.430518 3.345712 2.745719 3.969667 3.116043 14 C 2.797415 2.842470 3.166237 3.538866 3.967775 15 H 2.640565 2.745783 3.345847 3.116144 3.969880 16 H 2.667884 3.376071 3.881303 4.127168 4.806431 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082633 1.812909 0.000000 14 C 1.335228 2.128642 2.126428 0.000000 15 H 2.126428 3.098439 2.508635 1.082633 0.000000 16 H 2.128641 2.516782 3.098440 1.081960 1.812910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243766 3.5140693 2.2845994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2897287534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.942866404276E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.014533113 0.005837785 0.006197298 2 1 -0.000196248 0.000412838 -0.000133803 3 1 -0.001890520 0.000575108 0.000882793 4 6 -0.014533168 -0.005837948 0.006197031 5 1 -0.000196162 -0.000412884 -0.000133834 6 1 -0.001890641 -0.000575139 0.000882771 7 6 -0.001283107 -0.001149946 0.000184777 8 6 -0.001283548 0.001150187 0.000184702 9 1 -0.000020082 0.000172630 -0.000224261 10 1 -0.000020172 -0.000172617 -0.000224254 11 6 0.016670798 -0.000670366 -0.006453114 12 1 0.000654982 0.000057475 -0.000302746 13 1 0.000597720 0.000048150 -0.000150892 14 6 0.016670582 0.000670337 -0.006452863 15 1 0.000597423 -0.000048135 -0.000150757 16 1 0.000655256 -0.000057477 -0.000302848 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670798 RMS 0.005052235 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 = 0.003254383 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485278 1.460458 0.563985 2 1 0 -0.002188 1.050579 1.443423 3 1 0 -0.369660 2.530192 0.472564 4 6 0 -0.485318 -1.460474 0.563935 5 1 0 -0.002238 -1.050640 1.443398 6 1 0 -0.369714 -2.530206 0.472470 7 6 0 -1.236516 -0.729651 -0.274495 8 6 0 -1.236502 0.729682 -0.274464 9 1 0 -1.804376 -1.203457 -1.077366 10 1 0 -1.804365 1.203534 -1.077307 11 6 0 1.624708 0.666841 -0.305461 12 1 0 2.013162 1.259273 0.512095 13 1 0 1.318970 1.254954 -1.161287 14 6 0 1.624744 -0.666854 -0.305350 15 1 0 1.319058 -1.255125 -1.161087 16 1 0 2.013209 -1.259128 0.512314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083876 0.000000 3 H 1.079841 1.807445 0.000000 4 C 2.920932 2.704127 3.993387 0.000000 5 H 2.704127 2.101219 3.728254 1.083876 0.000000 6 H 3.993386 3.728250 5.060399 1.079841 1.807445 7 C 2.462515 2.764783 3.454868 1.342150 2.139541 8 C 1.342150 2.139542 2.133378 2.462514 2.764779 9 H 3.395659 3.831832 4.289619 2.121283 3.102469 10 H 2.121282 3.102469 2.494093 3.395658 3.831829 11 C 2.416155 2.419223 2.838116 3.119861 2.941973 12 H 2.507064 2.229924 2.700860 3.693523 3.203882 13 H 2.504817 2.927754 2.673420 3.688549 3.720987 14 C 3.119839 2.941886 3.847584 2.416165 2.419191 15 H 3.688617 3.720945 4.455246 2.504724 2.927624 16 H 3.693407 3.203675 4.476449 2.507158 2.229890 6 7 8 9 10 6 H 0.000000 7 C 2.133379 0.000000 8 C 3.454867 1.459333 0.000000 9 H 2.494096 1.091586 2.168908 0.000000 10 H 4.289621 2.168908 1.091586 2.406991 0.000000 11 C 3.847598 3.183984 2.862068 3.981517 3.555605 12 H 4.476586 3.890366 3.385182 4.813006 4.135555 13 H 4.455138 3.354932 2.755505 3.975691 3.124887 14 C 2.838124 2.862116 3.184023 3.555675 3.981590 15 H 2.673255 2.755564 3.355064 3.124984 3.975902 16 H 2.701027 3.385281 3.890373 4.135715 4.813051 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082493 1.811665 0.000000 14 C 1.333696 2.128156 2.125905 0.000000 15 H 2.125905 3.098954 2.510080 1.082493 0.000000 16 H 2.128156 2.518401 3.098954 1.081789 1.811665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979287 3.4584098 2.2575268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9565784034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.916207027212E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-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 -0.013216668 0.005129200 0.005589865 2 1 -0.000275105 0.000430850 -0.000051017 3 1 -0.001846747 0.000511831 0.000827347 4 6 -0.013216723 -0.005129308 0.005589601 5 1 -0.000275052 -0.000430887 -0.000051041 6 1 -0.001846837 -0.000511851 0.000827313 7 6 -0.001320298 -0.000843801 0.000194026 8 6 -0.001320615 0.000843977 0.000193961 9 1 -0.000049255 0.000153832 -0.000177207 10 1 -0.000049323 -0.000153822 -0.000177204 11 6 0.015317132 -0.000457670 -0.005876926 12 1 0.000731627 0.000046704 -0.000320613 13 1 0.000659637 0.000037361 -0.000185420 14 6 0.015316967 0.000457641 -0.005876699 15 1 0.000659414 -0.000037358 -0.000185305 16 1 0.000731846 -0.000046698 -0.000320681 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317132 RMS 0.004609216 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 = 0.002728561 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500816 1.466348 0.570498 2 1 0 -0.006321 1.056705 1.443312 3 1 0 -0.396014 2.537520 0.484122 4 6 0 -0.500856 -1.466364 0.570447 5 1 0 -0.006370 -1.056766 1.443287 6 1 0 -0.396069 -2.537534 0.484028 7 6 0 -1.238150 -0.730575 -0.274239 8 6 0 -1.238136 0.730606 -0.274208 9 1 0 -1.805274 -1.201364 -1.079777 10 1 0 -1.805264 1.201440 -1.079717 11 6 0 1.642785 0.666255 -0.312356 12 1 0 2.024058 1.259965 0.507444 13 1 0 1.328674 1.255556 -1.164168 14 6 0 1.642822 -0.666268 -0.312245 15 1 0 1.328759 -1.255728 -1.163966 16 1 0 2.024107 -1.259820 0.507663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 H 1.079747 1.806853 0.000000 4 C 2.932712 2.715205 4.006187 0.000000 5 H 2.715206 2.113472 3.740416 1.083575 0.000000 6 H 4.006185 3.740413 5.075054 1.079747 1.806853 7 C 2.466518 2.767987 3.459009 1.341076 2.138592 8 C 1.341076 2.138593 2.132878 2.466517 2.767984 9 H 3.397308 3.834199 4.290809 2.120135 3.102066 10 H 2.120135 3.102067 2.493328 3.397308 3.834197 11 C 2.452469 2.440158 2.879707 3.150017 2.961554 12 H 2.534079 2.244905 2.736684 3.716454 3.219578 13 H 2.529927 2.936104 2.708291 3.710111 3.732024 14 C 3.149995 2.961467 3.880117 2.452479 2.440126 15 H 3.710176 3.731981 4.481045 2.529832 2.935971 16 H 3.716339 3.219374 4.503036 2.534174 2.244875 6 7 8 9 10 6 H 0.000000 7 C 2.132879 0.000000 8 C 3.459009 1.461181 0.000000 9 H 2.493331 1.091862 2.168662 0.000000 10 H 4.290811 2.168662 1.091862 2.402804 0.000000 11 C 3.880132 3.201933 2.881893 3.995754 3.572718 12 H 4.503173 3.900676 3.396043 4.820912 4.145626 13 H 4.480940 3.365304 2.766969 3.983115 3.135542 14 C 2.879716 2.881940 3.201972 3.572786 3.995828 15 H 2.708126 2.767024 3.365434 3.135635 3.983324 16 H 2.736853 3.396144 3.900686 4.145786 4.820960 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082371 1.810488 0.000000 14 C 1.332523 2.127817 2.125529 0.000000 15 H 2.125528 3.099317 2.511284 1.082371 0.000000 16 H 2.127817 2.519785 3.099317 1.081634 1.810489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726827 3.4029322 2.2305910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6199620720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.891810637774E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.26D-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 -0.011912470 0.004435102 0.004980599 2 1 -0.000323505 0.000426409 0.000009185 3 1 -0.001750337 0.000440575 0.000754593 4 6 -0.011912532 -0.004435172 0.004980351 5 1 -0.000323474 -0.000426438 0.000009165 6 1 -0.001750402 -0.000440587 0.000754554 7 6 -0.001338595 -0.000615195 0.000216517 8 6 -0.001338825 0.000615323 0.000216467 9 1 -0.000066933 0.000136099 -0.000140200 10 1 -0.000066983 -0.000136093 -0.000140199 11 6 0.013944243 -0.000313882 -0.005295818 12 1 0.000766443 0.000037118 -0.000322086 13 1 0.000681396 0.000028389 -0.000202741 14 6 0.013944126 0.000313853 -0.005295613 15 1 0.000681226 -0.000028394 -0.000202642 16 1 0.000766621 -0.000037107 -0.000322131 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944243 RMS 0.004166031 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 = 0.002443357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516202 1.471926 0.576883 2 1 0 -0.011529 1.063283 1.443954 3 1 0 -0.423217 2.544531 0.495626 4 6 0 -0.516242 -1.471943 0.576832 5 1 0 -0.011578 -1.063344 1.443929 6 1 0 -0.423273 -2.544545 0.495531 7 6 0 -1.239981 -0.731309 -0.273933 8 6 0 -1.239968 0.731341 -0.273901 9 1 0 -1.806476 -1.199325 -1.081902 10 1 0 -1.806466 1.199401 -1.081842 11 6 0 1.660881 0.665798 -0.319182 12 1 0 2.036378 1.260552 0.502342 13 1 0 1.339514 1.256058 -1.167484 14 6 0 1.660917 -0.665811 -0.319071 15 1 0 1.339597 -1.256229 -1.167280 16 1 0 2.036430 -1.260407 0.502560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083280 0.000000 3 H 1.079690 1.806352 0.000000 4 C 2.943869 2.726537 4.018371 0.000000 5 H 2.726538 2.126627 3.753064 1.083280 0.000000 6 H 4.018370 3.753060 5.089076 1.079690 1.806352 7 C 2.470221 2.771423 3.462723 1.340200 2.137819 8 C 1.340201 2.137819 2.132348 2.470220 2.771421 9 H 3.398817 3.836818 4.291672 2.119062 3.101608 10 H 2.119062 3.101608 2.492219 3.398817 3.836816 11 C 2.488466 2.462437 2.921817 3.180038 2.982551 12 H 2.562401 2.262625 2.774573 3.740046 3.237469 13 H 2.555993 2.946538 2.744689 3.732085 3.744937 14 C 3.180015 2.982465 3.913264 2.488475 2.462405 15 H 3.732148 3.744893 4.507610 2.555895 2.946404 16 H 3.739933 3.237266 4.530724 2.562498 2.262597 6 7 8 9 10 6 H 0.000000 7 C 2.132349 0.000000 8 C 3.462723 1.462650 0.000000 9 H 2.492221 1.092140 2.168240 0.000000 10 H 4.291674 2.168240 1.092140 2.398726 0.000000 11 C 3.913280 3.220086 2.901942 4.010360 3.590108 12 H 4.530860 3.912115 3.408381 4.829943 4.157022 13 H 4.507507 3.376664 2.779846 3.991677 3.147656 14 C 2.921826 2.901988 3.220125 3.590176 4.010434 15 H 2.744524 2.779899 3.376791 3.147746 3.991884 16 H 2.774743 3.408483 3.912126 4.157184 4.829993 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082266 1.809408 0.000000 14 C 1.331609 2.127572 2.125249 0.000000 15 H 2.125249 3.099569 2.512287 1.082266 0.000000 16 H 2.127572 2.520959 3.099569 1.081495 1.809409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487557 3.3477416 2.2038407 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2820107314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.869699290693E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-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 -0.010656727 0.003781259 0.004395574 2 1 -0.000350514 0.000405142 0.000051873 3 1 -0.001617164 0.000368050 0.000672878 4 6 -0.010656794 -0.003781303 0.004395347 5 1 -0.000350497 -0.000405164 0.000051856 6 1 -0.001617212 -0.000368055 0.000672839 7 6 -0.001349363 -0.000446896 0.000242832 8 6 -0.001349527 0.000446986 0.000242797 9 1 -0.000075935 0.000119408 -0.000111881 10 1 -0.000075973 -0.000119404 -0.000111881 11 6 0.012604746 -0.000215661 -0.004731736 12 1 0.000770682 0.000028772 -0.000312307 13 1 0.000674454 0.000021125 -0.000207196 14 6 0.012604673 0.000215634 -0.004731550 15 1 0.000674322 -0.000021135 -0.000207110 16 1 0.000770828 -0.000028758 -0.000312336 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604746 RMS 0.003737727 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 = 0.002327579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531457 1.477178 0.583140 2 1 0 -0.017713 1.070133 1.445264 3 1 0 -0.450862 2.551127 0.506929 4 6 0 -0.531497 -1.477195 0.583089 5 1 0 -0.017762 -1.070195 1.445238 6 1 0 -0.450918 -2.551142 0.506834 7 6 0 -1.242040 -0.731894 -0.273561 8 6 0 -1.242027 0.731926 -0.273530 9 1 0 -1.807915 -1.197342 -1.083817 10 1 0 -1.807905 1.197419 -1.083757 11 6 0 1.679028 0.665436 -0.325943 12 1 0 2.049957 1.261041 0.496878 13 1 0 1.351287 1.256475 -1.171142 14 6 0 1.679064 -0.665449 -0.325831 15 1 0 1.351368 -1.256647 -1.170937 16 1 0 2.050011 -1.260896 0.497095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082993 0.000000 3 H 1.079662 1.805944 0.000000 4 C 2.954373 2.737919 4.029849 0.000000 5 H 2.737920 2.140329 3.765897 1.082993 0.000000 6 H 4.029848 3.765893 5.102270 1.079662 1.805943 7 C 2.473634 2.775002 3.466029 1.339475 2.137189 8 C 1.339475 2.137189 2.131795 2.473634 2.775001 9 H 3.400169 3.839598 4.292213 2.118050 3.101118 10 H 2.118049 3.101118 2.490858 3.400170 3.839597 11 C 2.524203 2.485937 2.964109 3.209926 3.004762 12 H 2.591882 2.282792 2.813986 3.764209 3.257225 13 H 2.582816 2.958794 2.782047 3.754351 3.759406 14 C 3.209904 3.004676 3.946700 2.524212 2.485906 15 H 3.754412 3.759361 4.534579 2.582717 2.958658 16 H 3.764097 3.257024 4.559165 2.591981 2.282768 6 7 8 9 10 6 H 0.000000 7 C 2.131796 0.000000 8 C 3.466029 1.463821 0.000000 9 H 2.490860 1.092415 2.167688 0.000000 10 H 4.292214 2.167688 1.092415 2.394761 0.000000 11 C 3.946715 3.238506 2.922282 4.025306 3.607769 12 H 4.559300 3.924616 3.422082 4.839981 4.169599 13 H 4.534478 3.388895 2.793946 4.001174 3.160952 14 C 2.964118 2.922328 3.238544 3.607835 4.025380 15 H 2.781882 2.793996 3.389020 3.161039 4.001380 16 H 2.814157 3.422186 3.924629 4.169762 4.840034 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082176 1.808439 0.000000 14 C 1.330885 2.127387 2.125036 0.000000 15 H 2.125036 3.099739 2.513121 1.082176 0.000000 16 H 2.127386 2.521937 3.099739 1.081372 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262200 3.2928778 2.1772951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9441081116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.849825080793E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-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 -0.009468180 0.003178582 0.003847690 2 1 -0.000362974 0.000371983 0.000081618 3 1 -0.001460886 0.000298907 0.000588279 4 6 -0.009468249 -0.003178609 0.003847484 5 1 -0.000362967 -0.000371999 0.000081603 6 1 -0.001460921 -0.000298910 0.000588243 7 6 -0.001357883 -0.000324313 0.000267435 8 6 -0.001358000 0.000324377 0.000267416 9 1 -0.000078813 0.000103642 -0.000090587 10 1 -0.000078842 -0.000103638 -0.000090587 11 6 0.011327368 -0.000147835 -0.004196581 12 1 0.000753399 0.000021694 -0.000295335 13 1 0.000648101 0.000015396 -0.000202494 14 6 0.011327331 0.000147809 -0.004196411 15 1 0.000647999 -0.000015408 -0.000202419 16 1 0.000753519 -0.000021679 -0.000295353 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327368 RMS 0.003332321 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 = 0.002321266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546593 1.482088 0.589269 2 1 0 -0.024831 1.077086 1.447186 3 1 0 -0.478567 2.557235 0.517911 4 6 0 -0.546634 -1.482104 0.589217 5 1 0 -0.024879 -1.077149 1.447161 6 1 0 -0.478624 -2.557250 0.517815 7 6 0 -1.244369 -0.732361 -0.273113 8 6 0 -1.244356 0.732393 -0.273082 9 1 0 -1.809540 -1.195425 -1.085587 10 1 0 -1.809531 1.195502 -1.085527 11 6 0 1.697265 0.665145 -0.332641 12 1 0 2.064674 1.261440 0.491118 13 1 0 1.363834 1.256822 -1.175066 14 6 0 1.697301 -0.665158 -0.332529 15 1 0 1.363913 -1.256994 -1.174860 16 1 0 2.064730 -1.261294 0.491335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079658 1.805622 0.000000 4 C 2.964192 2.749154 4.040542 0.000000 5 H 2.749155 2.154235 3.778635 1.082720 0.000000 6 H 4.040541 3.778632 5.114485 1.079658 1.805621 7 C 2.476767 2.778633 3.468950 1.338867 2.136674 8 C 1.338867 2.136674 2.131233 2.476767 2.778632 9 H 3.401360 3.842452 4.292453 2.117094 3.100615 10 H 2.117094 3.100615 2.489336 3.401361 3.842451 11 C 2.559729 2.510596 3.006275 3.239689 3.028046 12 H 2.622410 2.305229 2.854448 3.788877 3.278605 13 H 2.610241 2.972693 2.819874 3.776811 3.775184 14 C 3.239666 3.027960 3.980134 2.559738 2.510565 15 H 3.776871 3.775138 4.561639 2.610140 2.972555 16 H 3.788766 3.278405 4.588054 2.622510 2.305207 6 7 8 9 10 6 H 0.000000 7 C 2.131233 0.000000 8 C 3.468950 1.464754 0.000000 9 H 2.489338 1.092685 2.167044 0.000000 10 H 4.292455 2.167044 1.092685 2.390927 0.000000 11 C 3.980150 3.257265 2.942992 4.040585 3.625705 12 H 4.588188 3.938154 3.437088 4.850950 4.183255 13 H 4.561539 3.401925 2.809138 4.011461 3.175220 14 C 3.006284 2.943037 3.257304 3.625770 4.040660 15 H 2.819708 2.809186 3.402048 3.175305 4.011666 16 H 2.854619 3.437192 3.938169 4.183419 4.851004 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082099 1.807586 0.000000 14 C 1.330303 2.127237 2.124871 0.000000 15 H 2.124870 3.099848 2.513816 1.082099 0.000000 16 H 2.127237 2.522735 3.099848 1.081266 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051312 3.2383431 2.1509585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6071653460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.832094874201E-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 -0.008356169 0.002630612 0.003342860 2 1 -0.000365442 0.000331024 0.000101864 3 1 -0.001292802 0.000236132 0.000505129 4 6 -0.008356238 -0.002630626 0.003342676 5 1 -0.000365441 -0.000331035 0.000101850 6 1 -0.001292827 -0.000236132 0.000505096 7 6 -0.001365761 -0.000235568 0.000286983 8 6 -0.001365844 0.000235613 0.000286977 9 1 -0.000077585 0.000088707 -0.000074646 10 1 -0.000077608 -0.000088704 -0.000074645 11 6 0.010127100 -0.000100594 -0.003696500 12 1 0.000721412 0.000015874 -0.000274122 13 1 0.000609339 0.000010981 -0.000191557 14 6 0.010127092 0.000100571 -0.003696341 15 1 0.000609262 -0.000010995 -0.000191493 16 1 0.000721510 -0.000015859 -0.000274132 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127100 RMS 0.002953914 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 = 0.002373030 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13500 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561615 1.486632 0.595270 2 1 0 -0.032873 1.083974 1.449688 3 1 0 -0.505973 2.562797 0.528471 4 6 0 -0.561655 -1.486649 0.595218 5 1 0 -0.032922 -1.084037 1.449662 6 1 0 -0.506030 -2.562812 0.528374 7 6 0 -1.247016 -0.732733 -0.272582 8 6 0 -1.247004 0.732765 -0.272551 9 1 0 -1.811315 -1.193588 -1.087266 10 1 0 -1.811307 1.193665 -1.087206 11 6 0 1.715627 0.664909 -0.339279 12 1 0 2.080444 1.261757 0.485112 13 1 0 1.377038 1.257111 -1.179189 14 6 0 1.715663 -0.664922 -0.339167 15 1 0 1.377115 -1.257284 -1.178982 16 1 0 2.080503 -1.261611 0.485329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082465 0.000000 3 H 1.079671 1.805376 0.000000 4 C 2.973281 2.760042 4.050379 0.000000 5 H 2.760043 2.168011 3.791012 1.082465 0.000000 6 H 4.050378 3.791009 5.125609 1.079671 1.805375 7 C 2.479622 2.782226 3.471505 1.338352 2.136250 8 C 1.338352 2.136250 2.130676 2.479621 2.782226 9 H 3.402390 3.845293 4.292430 2.116196 3.100111 10 H 2.116196 3.100111 2.487736 3.402390 3.845293 11 C 2.595080 2.536389 3.048028 3.269327 3.052301 12 H 2.653899 2.329834 2.895538 3.813994 3.301427 13 H 2.638136 2.988113 2.857735 3.799378 3.792073 14 C 3.269304 3.052215 4.013307 2.595089 2.536358 15 H 3.799437 3.792026 4.588511 2.638034 2.987974 16 H 3.813884 3.301230 4.617122 2.654000 2.329815 6 7 8 9 10 6 H 0.000000 7 C 2.130676 0.000000 8 C 3.471505 1.465498 0.000000 9 H 2.487737 1.092945 2.166343 0.000000 10 H 4.292431 2.166343 1.092945 2.387253 0.000000 11 C 4.013323 3.276447 2.964158 4.056207 3.643931 12 H 4.617256 3.952732 3.453374 4.862806 4.197922 13 H 4.588413 3.415710 2.825336 4.022433 3.190302 14 C 3.048037 2.964203 3.276486 3.643996 4.056282 15 H 2.857570 2.825382 3.415832 3.190385 4.022637 16 H 2.895709 3.453480 3.952748 4.198086 4.862862 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806848 0.000000 14 C 1.329831 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514395 1.082033 0.000000 16 H 2.127109 2.523368 3.099911 1.081175 1.806849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855433 3.1841220 2.1248297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2718255517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816386118136E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=6.52D-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 -0.007325101 0.002137576 0.002883285 2 1 -0.000360651 0.000285625 0.000114931 3 1 -0.001122095 0.000181421 0.000426503 4 6 -0.007325168 -0.002137585 0.002883122 5 1 -0.000360655 -0.000285631 0.000114919 6 1 -0.001122112 -0.000181420 0.000426476 7 6 -0.001372116 -0.000171473 0.000299503 8 6 -0.001372175 0.000171506 0.000299508 9 1 -0.000073914 0.000074568 -0.000062572 10 1 -0.000073931 -0.000074565 -0.000062571 11 6 0.009010958 -0.000067545 -0.003234302 12 1 0.000679716 0.000011239 -0.000250728 13 1 0.000563264 0.000007646 -0.000176620 14 6 0.009010977 0.000067523 -0.003234156 15 1 0.000563207 -0.000007660 -0.000176565 16 1 0.000679794 -0.000011224 -0.000250731 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010977 RMS 0.002604413 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 = 0.002441371 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39631 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576516 1.490783 0.601143 2 1 0 -0.041849 1.090629 1.452746 3 1 0 -0.532748 2.567772 0.538529 4 6 0 -0.576556 -1.490799 0.601090 5 1 0 -0.041898 -1.090692 1.452720 6 1 0 -0.532806 -2.567787 0.538431 7 6 0 -1.250037 -0.733029 -0.271964 8 6 0 -1.250024 0.733062 -0.271933 9 1 0 -1.813220 -1.191852 -1.088896 10 1 0 -1.813212 1.191929 -1.088836 11 6 0 1.734148 0.664716 -0.345854 12 1 0 2.097205 1.262000 0.478897 13 1 0 1.390803 1.257354 -1.183452 14 6 0 1.734184 -0.664729 -0.345742 15 1 0 1.390880 -1.257527 -1.183243 16 1 0 2.097265 -1.261854 0.479114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.079695 1.805194 0.000000 4 C 2.981582 2.770380 4.059290 0.000000 5 H 2.770381 2.181321 3.802767 1.082229 0.000000 6 H 4.059289 3.802764 5.135558 1.079695 1.805194 7 C 2.482194 2.785691 3.473714 1.337915 2.135898 8 C 1.337915 2.135898 2.130139 2.482194 2.785691 9 H 3.403263 3.848041 4.292190 2.115363 3.099617 10 H 2.115363 3.099617 2.486131 3.403263 3.848041 11 C 2.630277 2.563304 3.089105 3.298834 3.077444 12 H 2.686274 2.356544 2.936877 3.839510 3.325545 13 H 2.666386 3.004968 2.895249 3.821969 3.809902 14 C 3.298811 3.077358 4.045983 2.630286 2.563274 15 H 3.822026 3.809854 4.614949 2.666284 3.004828 16 H 3.839401 3.325349 4.646131 2.686376 2.356528 6 7 8 9 10 6 H 0.000000 7 C 2.130140 0.000000 8 C 3.473714 1.466091 0.000000 9 H 2.486131 1.093193 2.165621 0.000000 10 H 4.292191 2.165621 1.093193 2.383782 0.000000 11 C 4.046000 3.296136 2.985870 4.072195 3.662477 12 H 4.646264 3.968371 3.470946 4.875529 4.213556 13 H 4.614852 3.430230 2.842485 4.034020 3.206080 14 C 3.089115 2.985914 3.296174 3.662541 4.072270 15 H 2.895084 2.842529 3.430350 3.206161 4.034222 16 H 2.937048 3.471053 3.968388 4.213721 4.875587 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806220 0.000000 14 C 1.329445 2.126993 2.124635 0.000000 15 H 2.124634 3.099939 2.514881 1.081978 0.000000 16 H 2.126993 2.523854 3.099939 1.081098 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675172 3.1301967 2.0989086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9386092638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000290 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) = 0.802557394074E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.62D-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=6.30D-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=2.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006376828 0.001698765 0.002469152 2 1 -0.000350116 0.000238564 0.000122231 3 1 -0.000956096 0.000135427 0.000354599 4 6 -0.006376891 -0.001698769 0.002469012 5 1 -0.000350119 -0.000238569 0.000122219 6 1 -0.000956110 -0.000135426 0.000354577 7 6 -0.001374606 -0.000125132 0.000303948 8 6 -0.001374648 0.000125157 0.000303965 9 1 -0.000069140 0.000061274 -0.000053107 10 1 -0.000069154 -0.000061271 -0.000053105 11 6 0.007981314 -0.000044424 -0.002810895 12 1 0.000631978 0.000007661 -0.000226572 13 1 0.000513535 0.000005160 -0.000159370 14 6 0.007981346 0.000044403 -0.002810758 15 1 0.000513494 -0.000005174 -0.000159324 16 1 0.000632042 -0.000007647 -0.000226571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981346 RMS 0.002284481 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 = 0.002496868 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65762 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591282 1.494505 0.606883 2 1 0 -0.051761 1.096883 1.456337 3 1 0 -0.558594 2.572130 0.548029 4 6 0 -0.591322 -1.494522 0.606830 5 1 0 -0.051810 -1.096945 1.456310 6 1 0 -0.558652 -2.572145 0.547931 7 6 0 -1.253489 -0.733265 -0.271259 8 6 0 -1.253476 0.733298 -0.271227 9 1 0 -1.815253 -1.190245 -1.090506 10 1 0 -1.815246 1.190322 -1.090446 11 6 0 1.752856 0.664557 -0.352362 12 1 0 2.114904 1.262178 0.472506 13 1 0 1.405055 1.257559 -1.187800 14 6 0 1.752892 -0.664570 -0.352249 15 1 0 1.405130 -1.257732 -1.187590 16 1 0 2.114966 -1.262031 0.472723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.079726 1.805064 0.000000 4 C 2.989027 2.779958 4.067209 0.000000 5 H 2.779959 2.193828 3.813649 1.082015 0.000000 6 H 4.067208 3.813647 5.144275 1.079726 1.805064 7 C 2.484474 2.788938 3.475594 1.337541 2.135601 8 C 1.337541 2.135601 2.129636 2.484474 2.788938 9 H 3.403986 3.850619 4.291790 2.114602 3.099147 10 H 2.114602 3.099147 2.484586 3.403986 3.850619 11 C 2.665323 2.591320 3.129271 3.328189 3.103387 12 H 2.719462 2.385306 2.978131 3.865372 3.350819 13 H 2.694882 3.023175 2.932084 3.844498 3.828507 14 C 3.328166 3.103301 4.077953 2.665332 2.591291 15 H 3.844555 3.828458 4.640736 2.694779 3.023034 16 H 3.865264 3.350624 4.674868 2.719565 2.385292 6 7 8 9 10 6 H 0.000000 7 C 2.129636 0.000000 8 C 3.475594 1.466563 0.000000 9 H 2.484587 1.093424 2.164908 0.000000 10 H 4.291791 2.164908 1.093424 2.380567 0.000000 11 C 4.077970 3.316413 3.008212 4.088588 3.681378 12 H 4.675000 3.985104 3.489819 4.889123 4.230137 13 H 4.640640 3.445473 2.860549 4.046182 3.222473 14 C 3.129281 3.008256 3.316451 3.681442 4.088663 15 H 2.931920 2.860591 3.445592 3.222553 4.046384 16 H 2.978303 3.489927 3.985123 4.230303 4.889182 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805692 0.000000 14 C 1.329128 2.126884 2.124551 0.000000 15 H 2.124551 3.099943 2.515291 1.081930 0.000000 16 H 2.126883 2.524210 3.099943 1.081035 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511216 3.0765590 2.0732004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6080125504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.790455890038E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.005511928 0.001313501 0.002099508 2 1 -0.000334655 0.000192200 0.000124571 3 1 -0.000800471 0.000098025 0.000290868 4 6 -0.005511985 -0.001313501 0.002099386 5 1 -0.000334660 -0.000192204 0.000124561 6 1 -0.000800480 -0.000098023 0.000290848 7 6 -0.001370148 -0.000091463 0.000300059 8 6 -0.001370179 0.000091483 0.000300078 9 1 -0.000064336 0.000048950 -0.000045213 10 1 -0.000064347 -0.000048947 -0.000045211 11 6 0.007037847 -0.000028323 -0.002426109 12 1 0.000580948 0.000004983 -0.000202631 13 1 0.000462765 0.000003323 -0.000141074 14 6 0.007037891 0.000028303 -0.002425981 15 1 0.000462737 -0.000003337 -0.000141034 16 1 0.000580999 -0.000004968 -0.000202627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037891 RMS 0.001994045 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 = 0.002521335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605888 1.497763 0.612485 2 1 0 -0.062590 1.102571 1.460422 3 1 0 -0.583256 2.575855 0.556945 4 6 0 -0.605929 -1.497780 0.612432 5 1 0 -0.062639 -1.102634 1.460395 6 1 0 -0.583314 -2.575870 0.556847 7 6 0 -1.257428 -0.733452 -0.270470 8 6 0 -1.257415 0.733485 -0.270438 9 1 0 -1.817439 -1.188796 -1.092105 10 1 0 -1.817432 1.188873 -1.092045 11 6 0 1.771772 0.664426 -0.358793 12 1 0 2.133497 1.262300 0.465967 13 1 0 1.419723 1.257733 -1.192181 14 6 0 1.771808 -0.664439 -0.358680 15 1 0 1.419797 -1.257907 -1.191969 16 1 0 2.133561 -1.262153 0.466183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 2.995542 2.788571 4.074076 0.000000 5 H 2.788572 2.205205 3.823421 1.081825 0.000000 6 H 4.074075 3.823419 5.151726 1.079760 1.804973 7 C 2.486450 2.791882 3.477160 1.337222 2.135347 8 C 1.337222 2.135347 2.129175 2.486450 2.791882 9 H 3.404567 3.852953 4.291290 2.113924 3.098710 10 H 2.113924 3.098710 2.483159 3.404568 3.852953 11 C 2.700204 2.620381 3.168327 3.357361 3.130017 12 H 2.753387 2.416041 3.019015 3.891523 3.377102 13 H 2.723515 3.042635 2.967965 3.866877 3.847712 14 C 3.357338 3.129932 4.109039 2.700213 2.620352 15 H 3.866933 3.847662 4.665690 2.723411 3.042493 16 H 3.891416 3.376908 4.703152 2.753491 2.416029 6 7 8 9 10 6 H 0.000000 7 C 2.129175 0.000000 8 C 3.477160 1.466937 0.000000 9 H 2.483160 1.093633 2.164237 0.000000 10 H 4.291291 2.164237 1.093633 2.377668 0.000000 11 C 4.109057 3.337352 3.031263 4.105437 3.700688 12 H 4.703284 4.002967 3.510018 4.903606 4.247662 13 H 4.665594 3.461432 2.879499 4.058908 3.239436 14 C 3.168337 3.031306 3.337390 3.700751 4.105513 15 H 2.967801 2.879540 3.461550 3.239514 4.059110 16 H 3.019186 3.510127 4.002987 4.247828 4.903667 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805255 0.000000 14 C 1.328865 2.126778 2.124484 0.000000 15 H 2.124484 3.099930 2.515640 1.081890 0.000000 16 H 2.126778 2.524453 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364283 3.0232196 2.0477170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2805616444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.779923153832E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.96D-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 -0.004730166 0.000981384 0.001772584 2 1 -0.000314830 0.000148541 0.000122474 3 1 -0.000659342 0.000068529 0.000236080 4 6 -0.004730219 -0.000981385 0.001772482 5 1 -0.000314835 -0.000148543 0.000122465 6 1 -0.000659349 -0.000068528 0.000236064 7 6 -0.001355648 -0.000066811 0.000288372 8 6 -0.001355675 0.000066829 0.000288396 9 1 -0.000060275 0.000037778 -0.000038124 10 1 -0.000060285 -0.000037775 -0.000038121 11 6 0.006178728 -0.000017207 -0.002079158 12 1 0.000528756 0.000003031 -0.000179596 13 1 0.000412793 0.000001967 -0.000122662 14 6 0.006178777 0.000017187 -0.002079039 15 1 0.000412775 -0.000001981 -0.000122628 16 1 0.000528795 -0.000003018 -0.000179589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178777 RMS 0.001732535 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 = 0.002508751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620305 1.500522 0.617939 2 1 0 -0.074276 1.107544 1.464939 3 1 0 -0.606540 2.578943 0.565282 4 6 0 -0.620346 -1.500539 0.617885 5 1 0 -0.074325 -1.107606 1.464912 6 1 0 -0.606599 -2.578958 0.565183 7 6 0 -1.261905 -0.733600 -0.269605 8 6 0 -1.261892 0.733632 -0.269573 9 1 0 -1.819828 -1.187533 -1.093682 10 1 0 -1.819821 1.187610 -1.093622 11 6 0 1.790908 0.664316 -0.365133 12 1 0 2.152943 1.262375 0.459306 13 1 0 1.434745 1.257883 -1.196542 14 6 0 1.790944 -0.664329 -0.365020 15 1 0 1.434819 -1.258057 -1.196329 16 1 0 2.153008 -1.262227 0.459523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 3.001061 2.796031 4.079844 0.000000 5 H 2.796031 2.215150 3.831871 1.081660 0.000000 6 H 4.079844 3.831869 5.157900 1.079793 1.804910 7 C 2.488109 2.794443 3.478430 1.336949 2.135129 8 C 1.336949 2.135129 2.128765 2.488109 2.794444 9 H 3.405017 3.854980 4.290754 2.113337 3.098318 10 H 2.113337 3.098318 2.481898 3.405018 3.854980 11 C 2.734889 2.650382 3.206123 3.386306 3.157193 12 H 2.787971 2.448627 3.059302 3.917904 3.404229 13 H 2.752171 3.063205 3.002677 3.889014 3.867320 14 C 3.386283 3.157108 4.139107 2.734898 2.650354 15 H 3.889069 3.867271 4.689668 2.752067 3.063063 16 H 3.917798 3.404037 4.730843 2.788075 2.448617 6 7 8 9 10 6 H 0.000000 7 C 2.128765 0.000000 8 C 3.478430 1.467232 0.000000 9 H 2.481899 1.093818 2.163637 0.000000 10 H 4.290755 2.163637 1.093818 2.375144 0.000000 11 C 4.139124 3.359012 3.055082 4.122808 3.720470 12 H 4.730974 4.021991 3.531563 4.919017 4.266149 13 H 4.689574 3.478094 2.899304 4.072209 3.256952 14 C 3.206133 3.055125 3.359050 3.720533 4.122884 15 H 3.002513 2.899343 3.478211 3.257029 4.072410 16 H 3.059473 3.531672 4.022012 4.266316 4.919079 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804899 0.000000 14 C 1.328646 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515940 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235028 2.9702140 2.0224760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9568250325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.770799933531E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.004030612 0.000702055 0.001485950 2 1 -0.000291227 0.000109251 0.000116433 3 1 -0.000535322 0.000045914 0.000190313 4 6 -0.004030653 -0.000702056 0.001485862 5 1 -0.000291233 -0.000109253 0.000116426 6 1 -0.000535326 -0.000045913 0.000190300 7 6 -0.001328622 -0.000048593 0.000270250 8 6 -0.001328641 0.000048612 0.000270274 9 1 -0.000057420 0.000027955 -0.000031353 10 1 -0.000057429 -0.000027952 -0.000031350 11 6 0.005401256 -0.000009607 -0.001768861 12 1 0.000477074 0.000001641 -0.000157964 13 1 0.000364876 0.000000957 -0.000104801 14 6 0.005401309 0.000009588 -0.001768751 15 1 0.000364865 -0.000000970 -0.000104773 16 1 0.000477105 -0.000001629 -0.000157955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401309 RMS 0.001498986 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 = 0.002464217 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44152 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634496 1.502759 0.623231 2 1 0 -0.086711 1.111680 1.469797 3 1 0 -0.628326 2.581400 0.573072 4 6 0 -0.634537 -1.502776 0.623177 5 1 0 -0.086760 -1.111743 1.469770 6 1 0 -0.628385 -2.581415 0.572973 7 6 0 -1.266959 -0.733715 -0.268674 8 6 0 -1.266947 0.733748 -0.268642 9 1 0 -1.822500 -1.186482 -1.095206 10 1 0 -1.822493 1.186560 -1.095145 11 6 0 1.810265 0.664225 -0.371364 12 1 0 2.173202 1.262411 0.452549 13 1 0 1.450054 1.258012 -1.200831 14 6 0 1.810302 -0.664238 -0.371250 15 1 0 1.450127 -1.258188 -1.200617 16 1 0 2.173268 -1.262263 0.452767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804866 0.000000 4 C 3.005535 2.802189 4.084488 0.000000 5 H 2.802189 2.223424 3.838837 1.081520 0.000000 6 H 4.084488 3.838836 5.162816 1.079825 1.804865 7 C 2.489442 2.796561 3.479422 1.336716 2.134938 8 C 1.336716 2.134938 2.128413 2.489442 2.796561 9 H 3.405348 3.856651 4.290238 2.112850 3.097980 10 H 2.112850 3.097980 2.480840 3.405348 3.856651 11 C 2.769335 2.681158 3.242568 3.414976 3.184736 12 H 2.823131 2.482885 3.098841 3.944461 3.432022 13 H 2.780729 3.084690 3.036075 3.910815 3.887113 14 C 3.414953 3.184650 4.168071 2.769345 2.681130 15 H 3.910870 3.887063 4.712576 2.780625 3.084548 16 H 3.944356 3.431831 4.757851 2.823236 2.482878 6 7 8 9 10 6 H 0.000000 7 C 2.128413 0.000000 8 C 3.479423 1.467463 0.000000 9 H 2.480840 1.093973 2.163129 0.000000 10 H 4.290238 2.163130 1.093973 2.373042 0.000000 11 C 4.168089 3.381433 3.079711 4.140778 3.740806 12 H 4.757981 4.042201 3.554465 4.935408 4.285637 13 H 4.712482 3.495434 2.919918 4.086113 3.275032 14 C 3.242579 3.079754 3.381472 3.740868 4.140854 15 H 3.035912 2.919957 3.495550 3.275109 4.086313 16 H 3.099012 3.554575 4.042223 4.285805 4.935471 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804613 0.000000 14 C 1.328463 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516200 1.081828 0.000000 16 H 2.126574 2.524674 3.099873 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123894 2.9176040 1.9974973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6373824977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.762930466504E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=8.73D-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 -0.003411407 0.000474683 0.001236558 2 1 -0.000264626 0.000075592 0.000107092 3 1 -0.000429544 0.000029029 0.000152989 4 6 -0.003411441 -0.000474684 0.001236485 5 1 -0.000264631 -0.000075593 0.000107086 6 1 -0.000429548 -0.000029029 0.000152979 7 6 -0.001287715 -0.000035021 0.000247768 8 6 -0.001287731 0.000035039 0.000247793 9 1 -0.000055906 0.000019644 -0.000024702 10 1 -0.000055912 -0.000019640 -0.000024699 11 6 0.004702159 -0.000004456 -0.001493735 12 1 0.000427227 0.000000663 -0.000138086 13 1 0.000319808 0.000000186 -0.000087922 14 6 0.004702213 0.000004437 -0.001493634 15 1 0.000319802 -0.000000198 -0.000087897 16 1 0.000427251 -0.000000652 -0.000138076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702213 RMS 0.001292064 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 = 0.002401121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70282 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648427 1.504467 0.628344 2 1 0 -0.099738 1.114907 1.474877 3 1 0 -0.648574 2.583253 0.580368 4 6 0 -0.648468 -1.504484 0.628290 5 1 0 -0.099788 -1.114970 1.474849 6 1 0 -0.648633 -2.583268 0.580268 7 6 0 -1.272618 -0.733805 -0.267685 8 6 0 -1.272606 0.733838 -0.267653 9 1 0 -1.825558 -1.185657 -1.096623 10 1 0 -1.825552 1.185735 -1.096563 11 6 0 1.829836 0.664148 -0.377463 12 1 0 2.194240 1.262416 0.445717 13 1 0 1.465574 1.258126 -1.204992 14 6 0 1.829873 -0.664161 -0.377348 15 1 0 1.465647 -1.258301 -1.204777 16 1 0 2.194308 -1.262267 0.445935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.079852 1.804830 0.000000 4 C 3.008952 2.806960 4.088019 0.000000 5 H 2.806961 2.229876 3.844232 1.081405 0.000000 6 H 4.088018 3.844231 5.166522 1.079852 1.804829 7 C 2.490451 2.798197 3.480158 1.336517 2.134770 8 C 1.336518 2.134770 2.128120 2.490451 2.798197 9 H 3.405572 3.857935 4.289788 2.112467 3.097701 10 H 2.112467 3.097701 2.480006 3.405572 3.857935 11 C 2.803493 2.712490 3.277640 3.443326 3.212439 12 H 2.858793 2.518584 3.137568 3.971154 3.460295 13 H 2.809058 3.106833 3.068077 3.932189 3.906852 14 C 3.443303 3.212354 4.195906 2.803503 2.712463 15 H 3.932243 3.906801 4.734366 2.808954 3.106691 16 H 3.971050 3.460105 4.784149 2.858898 2.518578 6 7 8 9 10 6 H 0.000000 7 C 2.128120 0.000000 8 C 3.480158 1.467643 0.000000 9 H 2.480006 1.094099 2.162732 0.000000 10 H 4.289788 2.162732 1.094099 2.371393 0.000000 11 C 4.195923 3.404636 3.105167 4.159433 3.761784 12 H 4.784279 4.063613 3.578731 4.952843 4.306186 13 H 4.734272 3.513407 2.941277 4.100655 3.293707 14 C 3.277651 3.105210 3.404675 3.761847 4.159509 15 H 3.067915 2.941315 3.513524 3.293783 4.100855 16 H 3.137739 3.578841 4.063636 4.306353 4.952907 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126476 2.524684 3.099838 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030951 2.8654749 1.9727978 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3227581542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.756166222926E-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.89D-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 -0.002869503 0.000297386 0.001020883 2 1 -0.000236033 0.000048327 0.000095308 3 1 -0.000341782 0.000016784 0.000122998 4 6 -0.002869531 -0.000297386 0.001020822 5 1 -0.000236037 -0.000048329 0.000095304 6 1 -0.000341784 -0.000016784 0.000122990 7 6 -0.001233028 -0.000024847 0.000223419 8 6 -0.001233043 0.000024866 0.000223443 9 1 -0.000055574 0.000012937 -0.000018207 10 1 -0.000055579 -0.000012933 -0.000018204 11 6 0.004077659 -0.000000969 -0.001251980 12 1 0.000380227 -0.000000033 -0.000120203 13 1 0.000278027 -0.000000431 -0.000072257 14 6 0.004077710 0.000000950 -0.001251887 15 1 0.000278026 0.000000420 -0.000072236 16 1 0.000380245 0.000000043 -0.000120193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077710 RMS 0.001110086 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 = 0.002335247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96411 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662065 1.505666 0.633253 2 1 0 -0.113160 1.117211 1.480035 3 1 0 -0.667326 2.584547 0.587222 4 6 0 -0.662107 -1.505683 0.633198 5 1 0 -0.113210 -1.117274 1.480007 6 1 0 -0.667385 -2.584562 0.587121 7 6 0 -1.278894 -0.733875 -0.266643 8 6 0 -1.278881 0.733907 -0.266612 9 1 0 -1.829126 -1.185060 -1.097869 10 1 0 -1.829120 1.185138 -1.097808 11 6 0 1.849607 0.664083 -0.383405 12 1 0 2.216038 1.262399 0.438825 13 1 0 1.481219 1.258224 -1.208964 14 6 0 1.849644 -0.664096 -0.383290 15 1 0 1.481292 -1.258401 -1.208748 16 1 0 2.216107 -1.262249 0.439044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804796 0.000000 4 C 3.011349 2.810347 4.090492 0.000000 5 H 2.810347 2.234486 3.848063 1.081312 0.000000 6 H 4.090491 3.848063 5.169109 1.079875 1.804796 7 C 2.491151 2.799347 3.480664 1.336349 2.134620 8 C 1.336349 2.134620 2.127886 2.491151 2.799347 9 H 3.405704 3.858831 4.289434 2.112185 3.097484 10 H 2.112185 3.097484 2.479403 3.405704 3.858832 11 C 2.837314 2.744119 3.311382 3.471321 3.240091 12 H 2.894903 2.555457 3.175514 3.997971 3.488882 13 H 2.837016 3.129320 3.098655 3.953048 3.926291 14 C 3.471298 3.240006 4.222643 2.837324 2.744092 15 H 3.953101 3.926240 4.755030 2.836912 3.129178 16 H 3.997868 3.488693 4.809780 2.895008 2.555453 6 7 8 9 10 6 H 0.000000 7 C 2.127886 0.000000 8 C 3.480664 1.467782 0.000000 9 H 2.479403 1.094193 2.162451 0.000000 10 H 4.289434 2.162451 1.094193 2.370197 0.000000 11 C 4.222661 3.428620 3.131446 4.178859 3.783504 12 H 4.809909 4.086238 3.604360 4.971402 4.327877 13 H 4.754937 3.531947 2.963291 4.115867 3.313011 14 C 3.311393 3.131489 3.428659 3.783566 4.178936 15 H 3.098493 2.963328 3.532063 3.313086 4.116068 16 H 3.175684 3.604470 4.086262 4.328045 4.971467 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516625 1.081786 0.000000 16 H 2.126382 2.524648 3.099803 1.080887 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955743 2.8139280 1.9483841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0133361963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750368893368E-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 -0.002400474 0.000166712 0.000835144 2 1 -0.000206601 0.000027659 0.000082093 3 1 -0.000270691 0.000008250 0.000098934 4 6 -0.002400495 -0.000166713 0.000835093 5 1 -0.000206606 -0.000027660 0.000082090 6 1 -0.000270692 -0.000008250 0.000098927 7 6 -0.001166131 -0.000017201 0.000199641 8 6 -0.001166142 0.000017220 0.000199664 9 1 -0.000056060 0.000007823 -0.000012055 10 1 -0.000056066 -0.000007820 -0.000012051 11 6 0.003523453 0.000001438 -0.001041455 12 1 0.000336788 -0.000000562 -0.000104465 13 1 0.000239705 -0.000000965 -0.000057874 14 6 0.003523503 -0.000001457 -0.001041371 15 1 0.000239706 0.000000955 -0.000057857 16 1 0.000336802 0.000000571 -0.000104455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523503 RMS 0.000951070 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 = 0.002280079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675384 1.506402 0.637927 2 1 0 -0.126753 1.118654 1.485118 3 1 0 -0.684686 2.585349 0.593668 4 6 0 -0.675425 -1.506419 0.637872 5 1 0 -0.126803 -1.118717 1.485090 6 1 0 -0.684746 -2.585363 0.593567 7 6 0 -1.285785 -0.733929 -0.265547 8 6 0 -1.285773 0.733961 -0.265515 9 1 0 -1.833335 -1.184673 -1.098866 10 1 0 -1.833329 1.184751 -1.098805 11 6 0 1.869560 0.664028 -0.389165 12 1 0 2.238599 1.262364 0.431877 13 1 0 1.496882 1.258311 -1.212676 14 6 0 1.869597 -0.664041 -0.389050 15 1 0 1.496955 -1.258488 -1.212459 16 1 0 2.238669 -1.262214 0.432097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 3.012822 2.812450 4.092017 0.000000 5 H 2.812450 2.237370 3.850450 1.081239 0.000000 6 H 4.092017 3.850449 5.170712 1.079894 1.804762 7 C 2.491573 2.800043 3.480973 1.336206 2.134486 8 C 1.336206 2.134486 2.127707 2.491573 2.800043 9 H 3.405758 3.859367 4.289188 2.111998 3.097327 10 H 2.111998 3.097327 2.479016 3.405759 3.859367 11 C 2.870758 2.775768 3.343891 3.498942 3.267488 12 H 2.931434 2.593233 3.212796 4.024939 3.517660 13 H 2.864441 3.151791 3.127803 3.973309 3.945194 14 C 3.498919 3.267402 4.248368 2.870768 2.775742 15 H 3.973362 3.945143 4.774593 2.864338 3.151650 16 H 4.024836 3.517471 4.834858 2.931539 2.593231 6 7 8 9 10 6 H 0.000000 7 C 2.127707 0.000000 8 C 3.480973 1.467890 0.000000 9 H 2.479016 1.094259 2.162281 0.000000 10 H 4.289188 2.162281 1.094259 2.369425 0.000000 11 C 4.248386 3.453369 3.158528 4.199142 3.806065 12 H 4.834986 4.110093 3.631358 4.991173 4.350817 13 H 4.774499 3.550959 2.985837 4.131763 3.332970 14 C 3.343902 3.158571 3.453408 3.806127 4.199220 15 H 3.127642 2.985874 3.551074 3.333044 4.131964 16 H 3.212966 3.631469 4.110117 4.350985 4.991239 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126293 2.124315 0.000000 15 H 2.124315 3.099769 2.516798 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897211 2.7630712 1.9242486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7092918699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.745412367996E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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 -0.001998554 0.000077392 0.000675632 2 1 -0.000177492 0.000013223 0.000068463 3 1 -0.000214173 0.000002666 0.000079380 4 6 -0.001998570 -0.000077393 0.000675591 5 1 -0.000177496 -0.000013224 0.000068461 6 1 -0.000214173 -0.000002666 0.000079374 7 6 -0.001089766 -0.000011461 0.000178315 8 6 -0.001089780 0.000011479 0.000178337 9 1 -0.000056916 0.000004188 -0.000006474 10 1 -0.000056921 -0.000004185 -0.000006471 11 6 0.003034705 0.000003195 -0.000859693 12 1 0.000297347 -0.000001025 -0.000090951 13 1 0.000204839 -0.000001483 -0.000044710 14 6 0.003034750 -0.000003214 -0.000859617 15 1 0.000204842 0.000001474 -0.000044696 16 1 0.000297358 0.000001033 -0.000090942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034750 RMS 0.000812848 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 = 0.002248217 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48670 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688363 1.506753 0.642329 2 1 0 -0.140288 1.119361 1.489973 3 1 0 -0.700804 2.585747 0.599712 4 6 0 -0.688404 -1.506769 0.642274 5 1 0 -0.140339 -1.119424 1.489945 6 1 0 -0.700863 -2.585762 0.599610 7 6 0 -1.293281 -0.733970 -0.264384 8 6 0 -1.293269 0.734002 -0.264352 9 1 0 -1.838315 -1.184468 -1.099539 10 1 0 -1.838310 1.184546 -1.099477 11 6 0 1.889676 0.663980 -0.394717 12 1 0 2.261956 1.262318 0.424862 13 1 0 1.512432 1.258385 -1.216045 14 6 0 1.889713 -0.663994 -0.394601 15 1 0 1.512505 -1.258563 -1.215827 16 1 0 2.262027 -1.262168 0.425082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 3.013522 2.813465 4.092756 0.000000 5 H 2.813465 2.238784 3.851613 1.081184 0.000000 6 H 4.092756 3.851613 5.171509 1.079907 1.804725 7 C 2.491765 2.800356 3.481122 1.336086 2.134367 8 C 1.336086 2.134367 2.127576 2.491765 2.800356 9 H 3.405754 3.859597 4.289044 2.111891 3.097221 10 H 2.111891 3.097221 2.478816 3.405754 3.859597 11 C 2.903792 2.807165 3.375301 3.526188 3.294455 12 H 2.968404 2.631668 3.249612 4.052128 3.546564 13 H 2.891148 3.173853 3.155515 3.992883 3.963333 14 C 3.526165 3.294370 4.273201 2.903803 2.807141 15 H 3.992936 3.963281 4.793082 2.891046 3.173713 16 H 4.052026 3.546377 4.859558 2.968509 2.631667 6 7 8 9 10 6 H 0.000000 7 C 2.127576 0.000000 8 C 3.481122 1.467972 0.000000 9 H 2.478816 1.094300 2.162207 0.000000 10 H 4.289044 2.162207 1.094300 2.369013 0.000000 11 C 4.273219 3.478859 3.186382 4.220361 3.829562 12 H 4.859686 4.135207 3.659748 5.012263 4.375138 13 H 4.792989 3.570317 3.008763 4.148326 3.353582 14 C 3.375312 3.186425 3.478898 3.829624 4.220439 15 H 3.155354 3.008800 3.570432 3.353655 4.148527 16 H 3.249781 3.659859 4.135232 4.375307 5.012330 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327975 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099739 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853746 2.7130104 1.9003678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4105727807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.741183573791E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-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 -0.001656965 0.000022448 0.000539040 2 1 -0.000149702 0.000004172 0.000055277 3 1 -0.000169786 -0.000000603 0.000063163 4 6 -0.001656978 -0.000022448 0.000539006 5 1 -0.000149706 -0.000004173 0.000055276 6 1 -0.000169786 0.000000603 0.000063157 7 6 -0.001007366 -0.000007127 0.000160389 8 6 -0.001007379 0.000007145 0.000160411 9 1 -0.000057725 0.000001820 -0.000001643 10 1 -0.000057730 -0.000001817 -0.000001640 11 6 0.002606170 0.000004636 -0.000703976 12 1 0.000262052 -0.000001518 -0.000079697 13 1 0.000173312 -0.000002060 -0.000032589 14 6 0.002606211 -0.000004654 -0.000703908 15 1 0.000173316 0.000002052 -0.000032577 16 1 0.000262061 0.000001525 -0.000079689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606211 RMS 0.000693203 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 = 0.002261688 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74800 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700986 1.506812 0.646414 2 1 0 -0.153540 1.119509 1.494453 3 1 0 -0.715841 2.585845 0.605317 4 6 0 -0.701028 -1.506829 0.646359 5 1 0 -0.153591 -1.119573 1.494425 6 1 0 -0.715901 -2.585860 0.605215 7 6 0 -1.301367 -0.734001 -0.263136 8 6 0 -1.301355 0.734034 -0.263103 9 1 0 -1.844190 -1.184400 -1.099811 10 1 0 -1.844186 1.184478 -1.099749 11 6 0 1.909937 0.663940 -0.400033 12 1 0 2.286186 1.262266 0.417749 13 1 0 1.527703 1.258449 -1.218969 14 6 0 1.909975 -0.663954 -0.399916 15 1 0 1.527776 -1.258628 -1.218749 16 1 0 2.286258 -1.262115 0.417970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 3.013642 2.813656 4.092907 0.000000 5 H 2.813656 2.239082 3.851851 1.081143 0.000000 6 H 4.092907 3.851851 5.171705 1.079917 1.804684 7 C 2.491783 2.800380 3.481153 1.335983 2.134262 8 C 1.335983 2.134262 2.127483 2.491783 2.800380 9 H 3.405707 3.859598 4.288983 2.111845 3.097158 10 H 2.111846 3.097158 2.478758 3.405707 3.859599 11 C 2.936393 2.838055 3.405754 3.553071 3.320849 12 H 3.005875 2.670568 3.286215 4.079656 3.575597 13 H 2.916915 3.195081 3.181743 4.011665 3.980483 14 C 3.553048 3.320764 4.297278 2.936404 2.838031 15 H 4.011718 3.980431 4.810511 2.916814 3.194941 16 H 4.079555 3.575411 4.884106 3.005981 2.670568 6 7 8 9 10 6 H 0.000000 7 C 2.127483 0.000000 8 C 3.481153 1.468035 0.000000 9 H 2.478758 1.094322 2.162207 0.000000 10 H 4.288983 2.162207 1.094322 2.368878 0.000000 11 C 4.297295 3.505061 3.214974 4.242584 3.854089 12 H 4.884234 4.161637 3.689585 5.034796 4.401002 13 H 4.810418 3.589863 3.031874 4.165498 3.374807 14 C 3.405765 3.215017 3.505100 3.854150 4.242663 15 H 3.181584 3.031911 3.589979 3.374880 4.165700 16 H 3.286383 3.689696 4.161663 4.401170 5.034864 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 2.524381 3.099713 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823380 2.6638431 1.8767081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1169588490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737582256395E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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 -0.001368403 -0.000006242 0.000422594 2 1 -0.000123977 -0.000000670 0.000043133 3 1 -0.000135102 -0.000002143 0.000049478 4 6 -0.001368413 0.000006242 0.000422565 5 1 -0.000123980 0.000000668 0.000043133 6 1 -0.000135102 0.000002143 0.000049473 7 6 -0.000922498 -0.000003846 0.000145847 8 6 -0.000922511 0.000003863 0.000145867 9 1 -0.000058187 0.000000447 0.000002353 10 1 -0.000058191 -0.000000444 0.000002356 11 6 0.002232332 0.000006037 -0.000571451 12 1 0.000230840 -0.000002155 -0.000070744 13 1 0.000144987 -0.000002784 -0.000021243 14 6 0.002232368 -0.000006055 -0.000571390 15 1 0.000144991 0.000002778 -0.000021232 16 1 0.000230846 0.000002161 -0.000070737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232368 RMS 0.000590004 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 = 0.002393711 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00929 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713237 1.506685 0.650134 2 1 0 -0.166297 1.119298 1.498423 3 1 0 -0.729955 2.585749 0.610424 4 6 0 -0.713279 -1.506701 0.650078 5 1 0 -0.166348 -1.119361 1.498395 6 1 0 -0.730014 -2.585764 0.610321 7 6 0 -1.310029 -0.734025 -0.261777 8 6 0 -1.310017 0.734059 -0.261744 9 1 0 -1.851080 -1.184423 -1.099612 10 1 0 -1.851076 1.184502 -1.099550 11 6 0 1.930325 0.663905 -0.405083 12 1 0 2.311411 1.262211 0.410485 13 1 0 1.542488 1.258503 -1.221317 14 6 0 1.930363 -0.663919 -0.404966 15 1 0 1.542561 -1.258683 -1.221096 16 1 0 2.311484 -1.262059 0.410707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 3.013386 2.813316 4.092677 0.000000 5 H 2.813317 2.238659 3.851492 1.081114 0.000000 6 H 4.092677 3.851491 5.171513 1.079925 1.804642 7 C 2.491691 2.800220 3.481110 1.335896 2.134173 8 C 1.335896 2.134173 2.127418 2.491691 2.800220 9 H 3.405636 3.859457 4.288979 2.111841 3.097127 10 H 2.111841 3.097127 2.478793 3.405636 3.859457 11 C 2.968532 2.868194 3.435379 3.579600 3.346536 12 H 3.043961 2.709810 3.322896 4.107679 3.604819 13 H 2.941465 3.215013 3.206377 4.029511 3.996397 14 C 3.579578 3.346451 4.320724 2.968542 2.868171 15 H 4.029564 3.996345 4.826847 2.941364 3.214874 16 H 4.107579 3.604633 4.908754 3.044067 2.709812 6 7 8 9 10 6 H 0.000000 7 C 2.127418 0.000000 8 C 3.481110 1.468084 0.000000 9 H 2.478793 1.094332 2.162254 0.000000 10 H 4.288979 2.162254 1.094332 2.368924 0.000000 11 C 4.320740 3.531945 3.244269 4.265877 3.879729 12 H 4.908881 4.189478 3.720965 5.058927 4.428605 13 H 4.826754 3.609396 3.054931 4.183180 3.396554 14 C 3.435390 3.244311 3.531985 3.879789 4.265956 15 H 3.206218 3.054968 3.609512 3.396627 4.183383 16 H 3.323064 3.721076 4.189504 4.428773 5.058996 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099692 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804114 2.6156583 1.8532352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8281977665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.734520005527E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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 -0.001125613 -0.000017043 0.000324028 2 1 -0.000100774 -0.000002597 0.000032335 3 1 -0.000107948 -0.000002513 0.000037881 4 6 -0.001125620 0.000017043 0.000324005 5 1 -0.000100778 0.000002596 0.000032335 6 1 -0.000107947 0.000002513 0.000037876 7 6 -0.000838405 -0.000001373 0.000133952 8 6 -0.000838419 0.000001389 0.000133971 9 1 -0.000058139 -0.000000221 0.000005536 10 1 -0.000058143 0.000000223 0.000005539 11 6 0.001907684 0.000007680 -0.000459274 12 1 0.000203447 -0.000003080 -0.000064193 13 1 0.000119742 -0.000003788 -0.000010297 14 6 0.001907716 -0.000007698 -0.000459220 15 1 0.000119746 0.000003782 -0.000010288 16 1 0.000203452 0.000003084 -0.000064186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907716 RMS 0.000501296 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 = 0.002827689 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27059 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725093 1.506463 0.653435 2 1 0 -0.178354 1.118908 1.501751 3 1 0 -0.743270 2.585555 0.614960 4 6 0 -0.725135 -1.506480 0.653379 5 1 0 -0.178406 -1.118972 1.501723 6 1 0 -0.743329 -2.585570 0.614856 7 6 0 -1.319256 -0.734044 -0.260285 8 6 0 -1.319244 0.734077 -0.260252 9 1 0 -1.859095 -1.184493 -1.098877 10 1 0 -1.859092 1.184572 -1.098814 11 6 0 1.950816 0.663875 -0.409834 12 1 0 2.337810 1.262155 0.402987 13 1 0 1.556519 1.258546 -1.222924 14 6 0 1.950854 -0.663889 -0.409716 15 1 0 1.556593 -1.258727 -1.222702 16 1 0 2.337884 -1.262003 0.403210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 3.012943 2.812715 4.092255 0.000000 5 H 2.812715 2.237881 3.850836 1.081093 0.000000 6 H 4.092255 3.850836 5.171125 1.079931 1.804600 7 C 2.491543 2.799975 3.481027 1.335822 2.134099 8 C 1.335822 2.134099 2.127372 2.491543 2.799975 9 H 3.405554 3.859250 4.289005 2.111858 3.097116 10 H 2.111858 3.097116 2.478877 3.405554 3.859251 11 C 3.000164 2.897340 3.464268 3.605769 3.371376 12 H 3.082821 2.749343 3.359966 4.136383 3.634327 13 H 2.964446 3.233131 3.229210 4.046211 4.010768 14 C 3.605747 3.371291 4.343633 3.000175 2.897318 15 H 4.046264 4.010715 4.841990 2.964345 3.232993 16 H 4.136284 3.634142 4.933766 3.082927 2.749346 6 7 8 9 10 6 H 0.000000 7 C 2.127372 0.000000 8 C 3.481027 1.468121 0.000000 9 H 2.478877 1.094334 2.162323 0.000000 10 H 4.289005 2.162323 1.094334 2.369065 0.000000 11 C 4.343650 3.559482 3.274232 4.290299 3.906561 12 H 4.933892 4.218871 3.754038 5.084850 4.458185 13 H 4.841896 3.628660 3.077632 4.201220 3.418666 14 C 3.464279 3.274274 3.559521 3.906621 4.290379 15 H 3.229051 3.077669 3.628776 3.418738 4.201424 16 H 3.360133 3.754149 4.218898 4.458353 5.084920 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 2.524158 3.099679 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794300 2.5685407 1.8299279 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5441885639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.731918923788E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 -0.000921843 -0.000017517 0.000241369 2 1 -0.000080308 -0.000002808 0.000022932 3 1 -0.000086531 -0.000002221 0.000028157 4 6 -0.000921850 0.000017519 0.000241350 5 1 -0.000080312 0.000002807 0.000022934 6 1 -0.000086530 0.000002220 0.000028153 7 6 -0.000757705 0.000000433 0.000123718 8 6 -0.000757721 -0.000000418 0.000123737 9 1 -0.000057528 -0.000000448 0.000008018 10 1 -0.000057533 0.000000450 0.000008022 11 6 0.001626943 0.000009913 -0.000364727 12 1 0.000179443 -0.000004502 -0.000060275 13 1 0.000097526 -0.000005266 0.000000776 14 6 0.001626972 -0.000009929 -0.000364678 15 1 0.000097529 0.000005262 0.000000783 16 1 0.000179447 0.000004505 -0.000060269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626972 RMS 0.000425340 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 = 0.003974929 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53187 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736517 1.506219 0.656264 2 1 0 -0.189513 1.118482 1.504308 3 1 0 -0.755869 2.585334 0.618858 4 6 0 -0.736559 -1.506236 0.656208 5 1 0 -0.189565 -1.118546 1.504280 6 1 0 -0.755927 -2.585349 0.618753 7 6 0 -1.329043 -0.734058 -0.258644 8 6 0 -1.329031 0.734092 -0.258611 9 1 0 -1.868347 -1.184576 -1.097543 10 1 0 -1.868344 1.184656 -1.097480 11 6 0 1.971377 0.663849 -0.414244 12 1 0 2.365619 1.262102 0.395133 13 1 0 1.569458 1.258578 -1.223571 14 6 0 1.971416 -0.663863 -0.414126 15 1 0 1.569533 -1.258759 -1.223348 16 1 0 2.365694 -1.261950 0.395357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 3.012454 2.812059 4.091786 0.000000 5 H 2.812060 2.237029 3.850117 1.081079 0.000000 6 H 4.091786 3.850117 5.170683 1.079937 1.804559 7 C 2.491382 2.799720 3.480934 1.335757 2.134043 8 C 1.335757 2.134043 2.127338 2.491382 2.799720 9 H 3.405474 3.859040 4.289040 2.111883 3.097120 10 H 2.111883 3.097120 2.478975 3.405474 3.859040 11 C 3.031215 2.925231 3.492460 3.631536 3.395193 12 H 3.122665 2.789193 3.397747 4.165978 3.664241 13 H 2.985403 3.248835 3.249919 4.061463 4.023190 14 C 3.631514 3.395108 4.366053 3.031227 2.925211 15 H 4.061516 4.023136 4.855746 2.985303 3.248698 16 H 4.165879 3.664056 4.959405 3.122770 2.789198 6 7 8 9 10 6 H 0.000000 7 C 2.127338 0.000000 8 C 3.480934 1.468150 0.000000 9 H 2.478975 1.094334 2.162396 0.000000 10 H 4.289040 2.162396 1.094334 2.369232 0.000000 11 C 4.366069 3.587635 3.304822 4.315907 3.934655 12 H 4.959531 4.250013 3.789013 5.112806 4.490027 13 H 4.855652 3.647326 3.099593 4.219406 3.440908 14 C 3.492471 3.304865 3.587675 3.934715 4.315988 15 H 3.249761 3.099630 3.647444 3.440980 4.219611 16 H 3.397913 3.789125 4.250041 4.490194 5.112878 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792964 2.5225795 1.8067891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2651649508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729710259588E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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 -0.000751169 -0.000013555 0.000172695 2 1 -0.000062617 -0.000002229 0.000014793 3 1 -0.000069459 -0.000001676 0.000020178 4 6 -0.000751176 0.000013557 0.000172679 5 1 -0.000062622 0.000002228 0.000014794 6 1 -0.000069458 0.000001676 0.000020174 7 6 -0.000682236 0.000001598 0.000114349 8 6 -0.000682255 -0.000001584 0.000114370 9 1 -0.000056373 -0.000000434 0.000009984 10 1 -0.000056379 0.000000436 0.000009988 11 6 0.001385208 0.000013233 -0.000285298 12 1 0.000158221 -0.000006749 -0.000059461 13 1 0.000078427 -0.000007529 0.000012730 14 6 0.001385234 -0.000013249 -0.000285255 15 1 0.000078430 0.000007527 0.000012735 16 1 0.000158225 0.000006750 -0.000059456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385234 RMS 0.000360604 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 = 0.006555624 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79315 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747458 1.505996 0.658564 2 1 0 -0.199568 1.118104 1.505955 3 1 0 -0.767786 2.585131 0.622067 4 6 0 -0.747500 -1.506013 0.658508 5 1 0 -0.199621 -1.118168 1.505928 6 1 0 -0.767845 -2.585146 0.621962 7 6 0 -1.339387 -0.734069 -0.256846 8 6 0 -1.339376 0.734103 -0.256813 9 1 0 -1.878941 -1.184652 -1.095551 10 1 0 -1.878940 1.184732 -1.095486 11 6 0 1.991959 0.663826 -0.418264 12 1 0 2.395138 1.262054 0.386754 13 1 0 1.580873 1.258597 -1.222978 14 6 0 1.991999 -0.663841 -0.418145 15 1 0 1.580948 -1.258780 -1.222754 16 1 0 2.395213 -1.261901 0.386979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 3.012008 2.811473 4.091357 0.000000 5 H 2.811474 2.236271 3.849473 1.081071 0.000000 6 H 4.091356 3.849473 5.170277 1.079944 1.804522 7 C 2.491234 2.799500 3.480849 1.335702 2.134003 8 C 1.335702 2.134003 2.127310 2.491234 2.799500 9 H 3.405402 3.858862 4.289073 2.111908 3.097132 10 H 2.111908 3.097132 2.479066 3.405402 3.858862 11 C 3.061571 2.951572 3.519928 3.656812 3.417754 12 H 3.163747 2.829457 3.436567 4.196691 3.694696 13 H 3.003753 3.261408 3.268040 4.074847 4.033125 14 C 3.656790 3.417668 4.387969 3.061582 2.951553 15 H 4.074901 4.033071 4.867809 3.003655 3.261273 16 H 4.196593 3.694512 4.985929 3.163852 2.829465 6 7 8 9 10 6 H 0.000000 7 C 2.127310 0.000000 8 C 3.480849 1.468172 0.000000 9 H 2.479066 1.094335 2.162460 0.000000 10 H 4.289073 2.162460 1.094335 2.369385 0.000000 11 C 4.387985 3.616356 3.335985 4.342748 3.964068 12 H 4.986054 4.283153 3.826160 5.143088 4.524462 13 H 4.867714 3.664976 3.120324 4.237455 3.462949 14 C 3.519939 3.336027 3.616397 3.964126 4.342831 15 H 3.267882 3.120361 3.665094 3.463020 4.237661 16 H 3.436732 3.826271 4.283182 4.524628 5.143161 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799976 2.4778815 1.7838543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9918398783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727833134617E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-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=1.97D-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=4.86D-06 Max=3.09D-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 -0.000608601 -0.000008989 0.000115993 2 1 -0.000047641 -0.000001436 0.000007668 3 1 -0.000055709 -0.000001150 0.000013782 4 6 -0.000608608 0.000008991 0.000115980 5 1 -0.000047642 0.000001437 0.000007668 6 1 -0.000055710 0.000001149 0.000013780 7 6 -0.000613095 0.000002079 0.000105497 8 6 -0.000613113 -0.000002067 0.000105515 9 1 -0.000054715 -0.000000292 0.000011672 10 1 -0.000054717 0.000000293 0.000011674 11 6 0.001178054 0.000018405 -0.000218722 12 1 0.000138940 -0.000010326 -0.000062588 13 1 0.000062768 -0.000011071 0.000026672 14 6 0.001178076 -0.000018419 -0.000218682 15 1 0.000062771 0.000011071 0.000026676 16 1 0.000138941 0.000010324 -0.000062585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178076 RMS 0.000305766 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 = 0.011440445 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05441 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757841 1.505812 0.660278 2 1 0 -0.208307 1.117805 1.506549 3 1 0 -0.779011 2.584964 0.624549 4 6 0 -0.757883 -1.505829 0.660221 5 1 0 -0.208361 -1.117869 1.506522 6 1 0 -0.779069 -2.584979 0.624444 7 6 0 -1.350282 -0.734078 -0.254895 8 6 0 -1.350271 0.734111 -0.254862 9 1 0 -1.890978 -1.184712 -1.092841 10 1 0 -1.890976 1.184793 -1.092776 11 6 0 2.012486 0.663807 -0.421832 12 1 0 2.426721 1.262012 0.377619 13 1 0 1.590228 1.258602 -1.220778 14 6 0 2.012526 -0.663822 -0.421713 15 1 0 1.590303 -1.258786 -1.220552 16 1 0 2.426797 -1.261859 0.377845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 3.011640 2.811006 4.091003 0.000000 5 H 2.811006 2.235674 3.848960 1.081069 0.000000 6 H 4.091003 3.848959 5.169944 1.079951 1.804490 7 C 2.491111 2.799332 3.480778 1.335655 2.133980 8 C 1.335655 2.133980 2.127289 2.491111 2.799332 9 H 3.405341 3.858729 4.289098 2.111930 3.097152 10 H 2.111930 3.097152 2.479144 3.405341 3.858730 11 C 3.091059 2.976019 3.546578 3.681454 3.438761 12 H 3.206364 2.870306 3.476765 4.228772 3.725844 13 H 3.018759 3.269994 3.282949 4.085812 4.039888 14 C 3.681432 3.438675 4.409303 3.091071 2.976002 15 H 4.085866 4.039834 4.877752 3.018661 3.269860 16 H 4.228674 3.725661 5.013593 3.206469 2.870314 6 7 8 9 10 6 H 0.000000 7 C 2.127289 0.000000 8 C 3.480778 1.468189 0.000000 9 H 2.479144 1.094338 2.162512 0.000000 10 H 4.289098 2.162512 1.094338 2.369505 0.000000 11 C 4.409318 3.645567 3.367634 4.370848 3.994823 12 H 5.013717 4.318588 3.865796 5.176025 4.561857 13 H 4.877656 3.681073 3.139206 4.254991 3.484338 14 C 3.546589 3.367676 3.645609 3.994882 4.370931 15 H 3.282792 3.139244 3.681192 3.484410 4.255198 16 H 3.476930 3.865908 4.318618 4.562022 5.176099 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124277 0.000000 15 H 2.124277 3.099704 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816024 2.4345885 1.7611961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7255055750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726233338756E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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 -0.000490052 -0.000005800 0.000069135 2 1 -0.000035255 -0.000000683 0.000001232 3 1 -0.000044561 -0.000000780 0.000008753 4 6 -0.000490058 0.000005803 0.000069127 5 1 -0.000035263 0.000000681 0.000001237 6 1 -0.000044557 0.000000780 0.000008747 7 6 -0.000550757 0.000001722 0.000097306 8 6 -0.000550772 -0.000001711 0.000097323 9 1 -0.000052595 -0.000000054 0.000013355 10 1 -0.000052602 0.000000055 0.000013362 11 6 0.001001569 0.000026587 -0.000162996 12 1 0.000120396 -0.000016013 -0.000071028 13 1 0.000051257 -0.000016658 0.000044216 14 6 0.001001591 -0.000026601 -0.000162961 15 1 0.000051259 0.000016661 0.000044218 16 1 0.000120398 0.000016009 -0.000071026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001591 RMS 0.000259737 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 = 0.020459248 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31564 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767569 1.505667 0.661340 2 1 0 -0.215508 1.117584 1.505935 3 1 0 -0.789489 2.584835 0.626273 4 6 0 -0.767611 -1.505684 0.661283 5 1 0 -0.215564 -1.117648 1.505910 6 1 0 -0.789547 -2.584850 0.626167 7 6 0 -1.361708 -0.734084 -0.252802 8 6 0 -1.361697 0.734118 -0.252768 9 1 0 -1.904531 -1.184756 -1.089358 10 1 0 -1.904533 1.184837 -1.089292 11 6 0 2.032846 0.663790 -0.424876 12 1 0 2.460760 1.261979 0.367418 13 1 0 1.596880 1.258591 -1.216505 14 6 0 2.032886 -0.663805 -0.424756 15 1 0 1.596957 -1.258775 -1.216279 16 1 0 2.460837 -1.261825 0.367646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 3.011352 2.810657 4.090728 0.000000 5 H 2.810657 2.235233 3.848575 1.081074 0.000000 6 H 4.090728 3.848575 5.169685 1.079960 1.804462 7 C 2.491012 2.799215 3.480723 1.335616 2.133971 8 C 1.335616 2.133971 2.127273 2.491012 2.799215 9 H 3.405291 3.858642 4.289117 2.111949 3.097181 10 H 2.111949 3.097181 2.479210 3.405291 3.858642 11 C 3.119446 2.998176 3.572241 3.705256 3.457861 12 H 3.250828 2.911955 3.518675 4.262475 3.757858 13 H 3.029516 3.273579 3.293860 4.093669 4.042649 14 C 3.705235 3.457773 4.429913 3.119460 2.998161 15 H 4.093724 4.042593 4.885024 3.029420 3.273447 16 H 4.262379 3.757674 5.042648 3.250934 2.911967 6 7 8 9 10 6 H 0.000000 7 C 2.127273 0.000000 8 C 3.480723 1.468202 0.000000 9 H 2.479210 1.094344 2.162551 0.000000 10 H 4.289117 2.162551 1.094344 2.369592 0.000000 11 C 4.429927 3.675140 3.399631 4.400182 4.026896 12 H 5.042771 4.356627 3.908254 5.211955 4.602579 13 H 4.884927 3.694959 3.155478 4.271533 3.504499 14 C 3.572251 3.399673 3.675182 4.026952 4.400267 15 H 3.293702 3.155516 3.695079 3.504569 4.271743 16 H 3.518838 3.908365 4.356658 4.602743 5.212031 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842436 2.3928979 1.7389281 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4681075658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.724862145493E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.53D-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 -0.000392229 -0.000004703 0.000030074 2 1 -0.000025354 -0.000000002 -0.000004844 3 1 -0.000035499 -0.000000603 0.000004825 4 6 -0.000392240 0.000004705 0.000030069 5 1 -0.000025358 0.000000003 -0.000004837 6 1 -0.000035497 0.000000603 0.000004821 7 6 -0.000495294 0.000000416 0.000090188 8 6 -0.000495322 -0.000000405 0.000090213 9 1 -0.000050018 0.000000301 0.000015326 10 1 -0.000050024 -0.000000300 0.000015334 11 6 0.000852366 0.000039479 -0.000116400 12 1 0.000100862 -0.000024956 -0.000086782 13 1 0.000045180 -0.000025413 0.000067581 14 6 0.000852385 -0.000039492 -0.000116365 15 1 0.000045182 0.000025420 0.000067581 16 1 0.000100862 0.000024947 -0.000086783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852385 RMS 0.000221750 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 = 0.036617919 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57685 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776528 1.505556 0.661687 2 1 0 -0.220957 1.117426 1.503972 3 1 0 -0.799136 2.584738 0.627209 4 6 0 -0.776571 -1.505573 0.661630 5 1 0 -0.221015 -1.117490 1.503947 6 1 0 -0.799193 -2.584752 0.627101 7 6 0 -1.373611 -0.734088 -0.250586 8 6 0 -1.373601 0.734123 -0.250552 9 1 0 -1.919627 -1.184785 -1.085060 10 1 0 -1.919630 1.184866 -1.084992 11 6 0 2.052877 0.663776 -0.427315 12 1 0 2.497615 1.261954 0.355764 13 1 0 1.600125 1.258561 -1.209603 14 6 0 2.052918 -0.663791 -0.427195 15 1 0 1.600201 -1.258746 -1.209374 16 1 0 2.497692 -1.261800 0.355992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 3.011129 2.810404 4.090517 0.000000 5 H 2.810404 2.234916 3.848296 1.081087 0.000000 6 H 4.090517 3.848296 5.169490 1.079969 1.804441 7 C 2.490935 2.799141 3.480683 1.335584 2.133978 8 C 1.335584 2.133978 2.127263 2.490935 2.799141 9 H 3.405251 3.858593 4.289134 2.111968 3.097220 10 H 2.111968 3.097220 2.479269 3.405251 3.858593 11 C 3.146435 3.017613 3.596678 3.727956 3.474661 12 H 3.297415 2.954641 3.562584 4.298029 3.790914 13 H 3.034997 3.271046 3.299859 4.097637 4.040485 14 C 3.727935 3.474571 4.449597 3.146449 3.017602 15 H 4.097692 4.040428 4.888990 3.034902 3.270917 16 H 4.297933 3.790729 5.073311 3.297520 2.954657 6 7 8 9 10 6 H 0.000000 7 C 2.127263 0.000000 8 C 3.480683 1.468211 0.000000 9 H 2.479269 1.094353 2.162581 0.000000 10 H 4.289134 2.162581 1.094353 2.369652 0.000000 11 C 4.449611 3.704872 3.431756 4.430643 4.060159 12 H 5.073432 4.397526 3.953800 5.251145 4.646910 13 H 4.888892 3.705869 3.168258 4.286502 3.522731 14 C 3.596688 3.431797 3.704915 4.060213 4.430730 15 H 3.299702 3.168296 3.705991 3.522799 4.286715 16 H 3.562746 3.953910 4.397558 4.647071 5.251224 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804403 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099828 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880882 2.3530782 1.7172086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2222734218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.723675225296E-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 -0.000312495 -0.000005790 -0.000003040 2 1 -0.000017808 0.000000667 -0.000010874 3 1 -0.000028167 -0.000000611 0.000001759 4 6 -0.000312504 0.000005791 -0.000003040 5 1 -0.000017814 -0.000000665 -0.000010864 6 1 -0.000028164 0.000000611 0.000001755 7 6 -0.000446538 -0.000002037 0.000084674 8 6 -0.000446567 0.000002049 0.000084701 9 1 -0.000046990 0.000000814 0.000017839 10 1 -0.000046997 -0.000000815 0.000017849 11 6 0.000727536 0.000059233 -0.000077485 12 1 0.000077943 -0.000038608 -0.000112318 13 1 0.000046534 -0.000038773 0.000099411 14 6 0.000727555 -0.000059244 -0.000077452 15 1 0.000046534 0.000038787 0.000099407 16 1 0.000077943 0.000038591 -0.000112321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727555 RMS 0.000191552 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 = 0.064327395 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83801 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784597 1.505470 0.661267 2 1 0 -0.224483 1.117313 1.500551 3 1 0 -0.807854 2.584665 0.627333 4 6 0 -0.784640 -1.505487 0.661210 5 1 0 -0.224545 -1.117377 1.500529 6 1 0 -0.807910 -2.584679 0.627224 7 6 0 -1.385892 -0.734092 -0.248274 8 6 0 -1.385884 0.734126 -0.248239 9 1 0 -1.936197 -1.184804 -1.079933 10 1 0 -1.936205 1.184886 -1.079861 11 6 0 2.072368 0.663764 -0.429075 12 1 0 2.537503 1.261939 0.342199 13 1 0 1.599298 1.258509 -1.199455 14 6 0 2.072409 -0.663779 -0.428954 15 1 0 1.599375 -1.258694 -1.199226 16 1 0 2.537581 -1.261786 0.342429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 3.010957 2.810222 4.090358 0.000000 5 H 2.810222 2.234690 3.848095 1.081107 0.000000 6 H 4.090358 3.848095 5.169344 1.079978 1.804425 7 C 2.490875 2.799100 3.480655 1.335559 2.133998 8 C 1.335559 2.133998 2.127260 2.490875 2.799100 9 H 3.405222 3.858575 4.289150 2.111989 3.097270 10 H 2.111989 3.097270 2.479328 3.405222 3.858576 11 C 3.171682 3.033923 3.619604 3.749249 3.488787 12 H 3.346261 2.998544 3.608645 4.335557 3.825151 13 H 3.034177 3.261310 3.300033 4.096939 4.032511 14 C 3.749228 3.488695 4.468114 3.171696 3.033916 15 H 4.096995 4.032451 4.889016 3.034083 3.261185 16 H 4.335463 3.824965 5.105711 3.346367 2.998564 6 7 8 9 10 6 H 0.000000 7 C 2.127260 0.000000 8 C 3.480655 1.468218 0.000000 9 H 2.479328 1.094364 2.162604 0.000000 10 H 4.289150 2.162604 1.094364 2.369690 0.000000 11 C 4.468126 3.734468 3.463691 4.461996 4.094355 12 H 5.105830 4.441377 4.002520 5.293676 4.694918 13 H 4.888916 3.713026 3.176648 4.299278 3.538290 14 C 3.619614 3.463731 3.734513 4.094406 4.462087 15 H 3.299875 3.176687 3.713150 3.538356 4.299495 16 H 3.608804 4.002629 4.441411 4.695075 5.293758 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124311 3.099946 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933021 2.3154616 1.6962367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9911981765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.722631893324E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-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 -0.000248647 -0.000008851 -0.000031599 2 1 -0.000012468 0.000001385 -0.000017026 3 1 -0.000022285 -0.000000774 -0.000000651 4 6 -0.000248661 0.000008850 -0.000031592 5 1 -0.000012472 -0.000001382 -0.000017013 6 1 -0.000022283 0.000000773 -0.000000655 7 6 -0.000404228 -0.000005653 0.000081098 8 6 -0.000404264 0.000005666 0.000081131 9 1 -0.000043535 0.000001511 0.000021028 10 1 -0.000043542 -0.000001513 0.000021043 11 6 0.000624571 0.000087926 -0.000045107 12 1 0.000048774 -0.000058368 -0.000149691 13 1 0.000057843 -0.000058131 0.000141905 14 6 0.000624587 -0.000087936 -0.000045070 15 1 0.000057841 0.000058154 0.000141897 16 1 0.000048771 0.000058344 -0.000149699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624587 RMS 0.000169698 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 = 0.105977541 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09913 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791679 1.505404 0.660061 2 1 0 -0.226017 1.117233 1.495646 3 1 0 -0.815560 2.584611 0.626648 4 6 0 -0.791722 -1.505421 0.660005 5 1 0 -0.226083 -1.117297 1.495627 6 1 0 -0.815614 -2.584626 0.626538 7 6 0 -1.398399 -0.734095 -0.245900 8 6 0 -1.398392 0.734129 -0.245864 9 1 0 -1.954050 -1.184816 -1.074010 10 1 0 -1.954062 1.184897 -1.073935 11 6 0 2.091080 0.663753 -0.430106 12 1 0 2.580356 1.261935 0.326255 13 1 0 1.593974 1.258432 -1.185491 14 6 0 2.091122 -0.663769 -0.429984 15 1 0 1.594052 -1.258617 -1.185261 16 1 0 2.580435 -1.261782 0.326486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 3.010825 2.810094 4.090237 0.000000 5 H 2.810094 2.234529 3.847951 1.081135 0.000000 6 H 4.090237 3.847951 5.169237 1.079988 1.804416 7 C 2.490829 2.799085 3.480639 1.335539 2.134031 8 C 1.335539 2.134031 2.127264 2.490829 2.799085 9 H 3.405201 3.858582 4.289169 2.112013 3.097332 10 H 2.112014 3.097332 2.479389 3.405201 3.858582 11 C 3.194861 3.046819 3.640739 3.768847 3.499976 12 H 3.397252 3.043706 3.656768 4.374992 3.860605 13 H 3.026284 3.243579 3.293699 4.091000 4.018095 14 C 3.768826 3.499879 4.485225 3.194877 3.046818 15 H 4.091056 4.018032 4.884634 3.026192 3.243459 16 H 4.374899 3.860417 5.139807 3.397357 3.043733 6 7 8 9 10 6 H 0.000000 7 C 2.127264 0.000000 8 C 3.480639 1.468224 0.000000 9 H 2.479389 1.094378 2.162621 0.000000 10 H 4.289169 2.162621 1.094378 2.369713 0.000000 11 C 4.485235 3.763559 3.495041 4.493873 4.129078 12 H 5.139923 4.487983 4.054175 5.339304 4.746305 13 H 4.884533 3.715817 3.179944 4.309334 3.550551 14 C 3.640747 3.495081 3.763605 4.129125 4.493968 15 H 3.293540 3.179983 3.715942 3.550613 4.309556 16 H 3.656924 4.054282 4.488018 4.746458 5.339389 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100106 2.517050 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000039 2.2803865 1.6762272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7781780232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.721695074649E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000198753 -0.000013398 -0.000056347 2 1 -0.000009071 0.000002161 -0.000023205 3 1 -0.000017643 -0.000001045 -0.000002551 4 6 -0.000198769 0.000013394 -0.000056334 5 1 -0.000009073 -0.000002156 -0.000023185 6 1 -0.000017641 0.000001044 -0.000002555 7 6 -0.000368063 -0.000010213 0.000079427 8 6 -0.000368102 0.000010229 0.000079466 9 1 -0.000039768 0.000002358 0.000024780 10 1 -0.000039773 -0.000002363 0.000024801 11 6 0.000541172 0.000126244 -0.000018414 12 1 0.000010898 -0.000084693 -0.000198714 13 1 0.000081251 -0.000083940 0.000194976 14 6 0.000541194 -0.000126252 -0.000018380 15 1 0.000081249 0.000083977 0.000194963 16 1 0.000010895 0.000084655 -0.000198727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541194 RMS 0.000157520 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 = 0.169398381 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36024 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797739 1.505354 0.658107 2 1 0 -0.225654 1.117178 1.489351 3 1 0 -0.822228 2.584573 0.625202 4 6 0 -0.797783 -1.505370 0.658051 5 1 0 -0.225725 -1.117241 1.489336 6 1 0 -0.822281 -2.584588 0.625091 7 6 0 -1.410946 -0.734097 -0.243501 8 6 0 -1.410940 0.734132 -0.243463 9 1 0 -1.972865 -1.184821 -1.067388 10 1 0 -1.972883 1.184903 -1.067308 11 6 0 2.108811 0.663744 -0.430413 12 1 0 2.625717 1.261941 0.307540 13 1 0 1.584189 1.258329 -1.167326 14 6 0 2.108853 -0.663760 -0.430291 15 1 0 1.584268 -1.258514 -1.167095 16 1 0 2.625797 -1.261789 0.307771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 3.010724 2.810008 4.090148 0.000000 5 H 2.810008 2.234419 3.847853 1.081170 0.000000 6 H 4.090148 3.847853 5.169161 1.079999 1.804412 7 C 2.490795 2.799091 3.480633 1.335525 2.134074 8 C 1.335525 2.134074 2.127274 2.490795 2.799091 9 H 3.405187 3.858608 4.289191 2.112039 3.097403 10 H 2.112039 3.097403 2.479451 3.405186 3.858609 11 C 3.215776 3.056276 3.659904 3.786568 3.508190 12 H 3.449956 3.089976 3.706561 4.416019 3.897162 13 H 3.011113 3.217668 3.280689 4.079684 3.997120 14 C 3.786547 3.508089 4.500774 3.215793 3.056282 15 H 4.079740 3.997053 4.875743 3.011023 3.217554 16 H 4.415927 3.896971 5.175340 3.450062 3.090010 6 7 8 9 10 6 H 0.000000 7 C 2.127274 0.000000 8 C 3.480633 1.468229 0.000000 9 H 2.479451 1.094393 2.162636 0.000000 10 H 4.289191 2.162636 1.094393 2.369724 0.000000 11 C 4.500783 3.791779 3.525415 4.525816 4.163829 12 H 5.175453 4.536790 4.108137 5.387396 4.800340 13 H 4.875640 3.714034 3.177908 4.316434 3.559235 14 C 3.659912 3.525453 3.791827 4.163870 4.525916 15 H 3.280530 3.177947 3.714163 3.559293 4.316662 16 H 3.706715 4.108242 4.536828 4.800488 5.387486 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805553 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100299 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100299 1.081483 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082167 2.2480825 1.6573529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5856988593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720832275666E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-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 -0.000160948 -0.000018593 -0.000077280 2 1 -0.000007206 0.000002925 -0.000028968 3 1 -0.000014065 -0.000001356 -0.000004037 4 6 -0.000160971 0.000018584 -0.000077256 5 1 -0.000007214 -0.000002918 -0.000028936 6 1 -0.000014059 0.000001354 -0.000004044 7 6 -0.000337681 -0.000015122 0.000079141 8 6 -0.000337731 0.000015142 0.000079193 9 1 -0.000035928 0.000003254 0.000028659 10 1 -0.000035938 -0.000003261 0.000028691 11 6 0.000475112 0.000171872 0.000003136 12 1 -0.000036139 -0.000116003 -0.000255006 13 1 0.000116893 -0.000114648 0.000254288 14 6 0.000475135 -0.000171880 0.000003180 15 1 0.000116887 0.000114694 0.000254266 16 1 -0.000036146 0.000115956 -0.000255027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475135 RMS 0.000155799 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 = 0.248094882 at pt 183 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62136 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802847 1.505317 0.655505 2 1 0 -0.223676 1.117145 1.481882 3 1 0 -0.827930 2.584549 0.623099 4 6 0 -0.802892 -1.505333 0.655451 5 1 0 -0.223757 -1.117208 1.481874 6 1 0 -0.827979 -2.584563 0.622986 7 6 0 -1.423360 -0.734099 -0.241107 8 6 0 -1.423357 0.734135 -0.241067 9 1 0 -1.992251 -1.184822 -1.060218 10 1 0 -1.992280 1.184904 -1.060129 11 6 0 2.125468 0.663736 -0.430067 12 1 0 2.672779 1.261955 0.285832 13 1 0 1.570559 1.258201 -1.144885 14 6 0 2.125510 -0.663752 -0.429945 15 1 0 1.570639 -1.258384 -1.144653 16 1 0 2.672859 -1.261805 0.286064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 3.010649 2.809959 4.090086 0.000000 5 H 2.809959 2.234353 3.847795 1.081210 0.000000 6 H 4.090086 3.847795 5.169112 1.080010 1.804413 7 C 2.490770 2.799114 3.480635 1.335514 2.134124 8 C 1.335514 2.134124 2.127287 2.490770 2.799114 9 H 3.405177 3.858650 4.289214 2.112065 3.097478 10 H 2.112065 3.097479 2.479511 3.405177 3.858650 11 C 3.234463 3.062614 3.677124 3.802434 3.513707 12 H 3.503692 3.137030 3.757388 4.458115 3.934572 13 H 2.989235 3.184192 3.261551 4.063446 3.970138 14 C 3.802412 3.513595 4.514772 3.234483 3.062634 15 H 4.063502 3.970062 4.862738 2.989148 3.184090 16 H 4.458024 3.934374 5.211867 3.503798 3.137077 6 7 8 9 10 6 H 0.000000 7 C 2.127287 0.000000 8 C 3.480635 1.468234 0.000000 9 H 2.479511 1.094408 2.162647 0.000000 10 H 4.289214 2.162647 1.094408 2.369727 0.000000 11 C 4.514778 3.818878 3.554552 4.557397 4.198148 12 H 5.211975 4.586965 4.163477 5.437009 4.855957 13 H 4.862632 3.708049 3.170972 4.320780 3.564601 14 C 3.677129 3.554587 3.818929 4.198180 4.557506 15 H 3.261391 3.171009 3.708182 3.564649 4.321018 16 H 3.757536 4.163579 4.587007 4.856094 5.437109 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100501 1.081631 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178395 2.2185418 1.6396744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4143679453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.720017416461E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000133435 -0.000023401 -0.000093790 2 1 -0.000006399 0.000003572 -0.000033655 3 1 -0.000011394 -0.000001634 -0.000005167 4 6 -0.000133468 0.000023375 -0.000093746 5 1 -0.000006396 -0.000003557 -0.000033598 6 1 -0.000011390 0.000001630 -0.000005177 7 6 -0.000312571 -0.000019569 0.000079398 8 6 -0.000312640 0.000019608 0.000079482 9 1 -0.000032328 0.000004044 0.000032017 10 1 -0.000032329 -0.000004060 0.000032074 11 6 0.000424129 0.000219189 0.000019811 12 1 -0.000089616 -0.000148501 -0.000310056 13 1 0.000161661 -0.000146443 0.000311328 14 6 0.000424152 -0.000219195 0.000019860 15 1 0.000161651 0.000146504 0.000311300 16 1 -0.000089624 0.000148438 -0.000310082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424152 RMS 0.000162539 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332891579 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88252 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807178 1.505291 0.652407 2 1 0 -0.220521 1.117134 1.473548 3 1 0 -0.832833 2.584537 0.620484 4 6 0 -0.807226 -1.505307 0.652354 5 1 0 -0.220615 -1.117197 1.473550 6 1 0 -0.832880 -2.584552 0.620368 7 6 0 -1.435532 -0.734102 -0.238738 8 6 0 -1.435533 0.734137 -0.238695 9 1 0 -2.011838 -1.184821 -1.052671 10 1 0 -2.011882 1.184903 -1.052572 11 6 0 2.141127 0.663728 -0.429201 12 1 0 2.720560 1.261977 0.261137 13 1 0 1.554217 1.258050 -1.118451 14 6 0 2.141170 -0.663745 -0.429079 15 1 0 1.554298 -1.258231 -1.118219 16 1 0 2.720641 -1.261830 0.261369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 3.010598 2.809943 4.090049 0.000000 5 H 2.809943 2.234331 3.847775 1.081252 0.000000 6 H 4.090049 3.847775 5.169089 1.080023 1.804416 7 C 2.490753 2.799152 3.480643 1.335504 2.134178 8 C 1.335504 2.134178 2.127303 2.490753 2.799152 9 H 3.405172 3.858704 4.289238 2.112087 3.097555 10 H 2.112087 3.097555 2.479567 3.405172 3.858704 11 C 3.251247 3.066499 3.692667 3.816708 3.517099 12 H 3.557700 3.184475 3.808530 4.500688 3.972522 13 H 2.961967 3.144520 3.237510 4.043303 3.938311 14 C 3.816685 3.516973 4.527429 3.251270 3.066536 15 H 4.043357 3.938222 4.846478 2.961886 3.144435 16 H 4.500598 3.972314 5.248875 3.557808 3.184539 6 7 8 9 10 6 H 0.000000 7 C 2.127303 0.000000 8 C 3.480643 1.468239 0.000000 9 H 2.479567 1.094423 2.162657 0.000000 10 H 4.289238 2.162657 1.094424 2.369723 0.000000 11 C 4.527431 3.844828 3.582422 4.588352 4.231749 12 H 5.248978 4.637598 4.219189 5.487122 4.912004 13 H 4.846370 3.698806 3.160231 4.323042 3.567457 14 C 3.692669 3.582454 3.844883 4.231768 4.588473 15 H 3.237349 3.160266 3.698943 3.567494 4.323292 16 H 3.808672 4.219287 4.637643 4.912127 5.487232 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082934 1.806553 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516281 1.082934 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286538 2.1914519 1.6230971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2622738867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.719232811080E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.27D-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 -0.000114661 -0.000026949 -0.000105049 2 1 -0.000006210 0.000003996 -0.000036676 3 1 -0.000009528 -0.000001818 -0.000005947 4 6 -0.000114705 0.000026913 -0.000104983 5 1 -0.000006205 -0.000003978 -0.000036600 6 1 -0.000009523 0.000001813 -0.000005959 7 6 -0.000291900 -0.000022873 0.000079375 8 6 -0.000291987 0.000022925 0.000079486 9 1 -0.000029187 0.000004606 0.000034298 10 1 -0.000029187 -0.000004628 0.000034372 11 6 0.000385979 0.000261171 0.000031657 12 1 -0.000144175 -0.000177431 -0.000354266 13 1 0.000209738 -0.000174565 0.000356459 14 6 0.000386007 -0.000261175 0.000031708 15 1 0.000209727 0.000174638 0.000356425 16 1 -0.000144185 0.000177356 -0.000354300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386007 RMS 0.000172971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419949047 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807128 1.505289 0.652459 2 1 0 -0.220804 1.117131 1.473789 3 1 0 -0.832755 2.584536 0.620525 4 6 0 -0.807176 -1.505305 0.652406 5 1 0 -0.220897 -1.117195 1.473791 6 1 0 -0.832802 -2.584550 0.620409 7 6 0 -1.435167 -0.734103 -0.238863 8 6 0 -1.435167 0.734138 -0.238820 9 1 0 -2.011166 -1.184823 -1.052963 10 1 0 -2.011210 1.184905 -1.052864 11 6 0 2.140737 0.663729 -0.429137 12 1 0 2.721132 1.261968 0.259190 13 1 0 1.552867 1.258029 -1.116389 14 6 0 2.140780 -0.663746 -0.429015 15 1 0 1.552948 -1.258210 -1.116158 16 1 0 2.721214 -1.261821 0.259422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 3.010594 2.809924 4.090045 0.000000 5 H 2.809924 2.234326 3.847759 1.081215 0.000000 6 H 4.090045 3.847759 5.169086 1.080024 1.804389 7 C 2.490735 2.799093 3.480634 1.335472 2.134102 8 C 1.335472 2.134102 2.127286 2.490735 2.799093 9 H 3.405124 3.858609 4.289205 2.112009 3.097437 10 H 2.112009 3.097437 2.479506 3.405124 3.858609 11 C 3.250844 3.066526 3.692283 3.816364 3.517121 12 H 3.558439 3.186098 3.809182 4.501264 3.973816 13 H 2.959652 3.142417 3.235381 4.041590 3.936618 14 C 3.816341 3.516996 4.527116 3.250867 3.066562 15 H 4.041644 3.936529 4.845033 2.959570 3.142331 16 H 4.501174 3.973609 5.249338 3.558546 3.186161 6 7 8 9 10 6 H 0.000000 7 C 2.127286 0.000000 8 C 3.480634 1.468241 0.000000 9 H 2.479506 1.094387 2.162641 0.000000 10 H 4.289205 2.162641 1.094387 2.369728 0.000000 11 C 4.527118 3.844116 3.581658 4.587440 4.230759 12 H 5.249441 4.637583 4.219176 5.486637 4.911465 13 H 4.844925 3.696889 3.157996 4.321328 3.565392 14 C 3.692285 3.581690 3.844171 4.230778 4.587561 15 H 3.235219 3.158031 3.697026 3.565429 4.321578 16 H 3.809324 4.219274 4.637629 4.911588 5.486747 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082173 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516239 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288598 2.1922281 1.6234922 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2735746627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.719217975271E-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 -0.000103936 -0.000000533 -0.000083734 2 1 0.000007341 0.000000020 -0.000018471 3 1 -0.000009908 -0.000000013 -0.000006029 4 6 -0.000103995 0.000000536 -0.000083688 5 1 0.000007308 -0.000000020 -0.000018446 6 1 -0.000009899 0.000000013 -0.000006036 7 6 -0.000306491 -0.000000126 0.000059499 8 6 -0.000306600 0.000000129 0.000059581 9 1 -0.000041729 0.000000020 0.000016360 10 1 -0.000041765 -0.000000020 0.000016388 11 6 0.000389173 0.000000316 0.000027704 12 1 0.000103258 -0.000000361 -0.000059034 13 1 -0.000037600 -0.000000767 0.000063617 14 6 0.000389182 -0.000000322 0.000027705 15 1 -0.000037599 0.000000772 0.000063617 16 1 0.000103260 0.000000355 -0.000059033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389182 RMS 0.000109869 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 = 0.0007626869 Magnitude of analytic gradient = 0.0007611923 Magnitude of difference = 0.0000048396 Angle between gradients (degrees)= 0.3461 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692742856 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14372 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811008 1.505276 0.648984 2 1 0 -0.216734 1.117145 1.464699 3 1 0 -0.837206 2.584537 0.617520 4 6 0 -0.811059 -1.505292 0.648933 5 1 0 -0.216845 -1.117209 1.464715 6 1 0 -0.837247 -2.584551 0.617400 7 6 0 -1.447447 -0.734105 -0.236406 8 6 0 -1.447453 0.734141 -0.236360 9 1 0 -2.031344 -1.184817 -1.044935 10 1 0 -2.031407 1.184899 -1.044821 11 6 0 2.156044 0.663721 -0.427974 12 1 0 2.768077 1.262006 0.233727 13 1 0 1.536666 1.257883 -1.088627 14 6 0 2.156087 -0.663738 -0.427852 15 1 0 1.536748 -1.258062 -1.088395 16 1 0 2.768159 -1.261861 0.233959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080037 1.804421 0.000000 4 C 3.010569 2.809960 4.090034 0.000000 5 H 2.809960 2.234354 3.847793 1.081294 0.000000 6 H 4.090034 3.847793 5.169089 1.080037 1.804421 7 C 2.490743 2.799204 3.480657 1.335495 2.134236 8 C 1.335495 2.134236 2.127318 2.490743 2.799204 9 H 3.405171 3.858770 4.289261 2.112106 3.097631 10 H 2.112106 3.097632 2.479614 3.405171 3.858770 11 C 3.266719 3.068856 3.707039 3.829889 3.519174 12 H 3.611298 3.231930 3.859333 4.543187 4.010705 13 H 2.931223 3.100595 3.210329 4.020705 3.903257 14 C 3.829863 3.519030 4.539151 3.266747 3.068917 15 H 4.020757 3.903152 4.828185 2.931148 3.100532 16 H 4.543097 4.010483 5.285883 3.611407 3.232017 6 7 8 9 10 6 H 0.000000 7 C 2.127318 0.000000 8 C 3.480657 1.468246 0.000000 9 H 2.479613 1.094438 2.162666 0.000000 10 H 4.289261 2.162666 1.094439 2.369716 0.000000 11 C 4.539149 3.869854 3.609275 4.618653 4.264608 12 H 5.285979 4.687871 4.274379 5.536819 4.967463 13 H 4.828074 3.687714 3.147322 4.324279 3.569089 14 C 3.707037 3.609302 3.869914 4.264610 4.618790 15 H 3.210166 3.147354 3.687857 3.569108 4.324545 16 H 3.859468 4.274471 4.687922 4.967568 5.536945 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806933 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100793 2.515946 1.083107 0.000000 16 H 2.126195 2.523867 3.100793 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403504 2.1662086 1.6073682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1250451777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.718469568370E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-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=9.24D-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 -0.000103522 -0.000029197 -0.000110671 2 1 -0.000006569 0.000004211 -0.000037983 3 1 -0.000008359 -0.000001920 -0.000006369 4 6 -0.000103580 0.000029141 -0.000110577 5 1 -0.000006555 -0.000004186 -0.000037878 6 1 -0.000008354 0.000001913 -0.000006384 7 6 -0.000274259 -0.000025026 0.000078776 8 6 -0.000274369 0.000025100 0.000078926 9 1 -0.000026379 0.000004934 0.000035396 10 1 -0.000026372 -0.000004965 0.000035500 11 6 0.000358429 0.000285292 0.000038502 12 1 -0.000186344 -0.000194163 -0.000372641 13 1 0.000247072 -0.000190434 0.000374784 14 6 0.000358460 -0.000285295 0.000038554 15 1 0.000247058 0.000190511 0.000374745 16 1 -0.000186356 0.000194084 -0.000372680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374784 RMS 0.000179108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462059214 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810964 1.505274 0.649060 2 1 0 -0.217098 1.117143 1.465020 3 1 0 -0.837131 2.584536 0.617581 4 6 0 -0.811014 -1.505290 0.649009 5 1 0 -0.217209 -1.117207 1.465035 6 1 0 -0.837173 -2.584550 0.617461 7 6 0 -1.447007 -0.734106 -0.236565 8 6 0 -1.447012 0.734142 -0.236518 9 1 0 -2.030524 -1.184820 -1.045313 10 1 0 -2.030587 1.184902 -1.045200 11 6 0 2.155590 0.663722 -0.427902 12 1 0 2.768570 1.261994 0.231553 13 1 0 1.535274 1.257860 -1.086331 14 6 0 2.155633 -0.663739 -0.427780 15 1 0 1.535355 -1.258039 -1.086099 16 1 0 2.768652 -1.261850 0.231785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 3.010564 2.809940 4.090030 0.000000 5 H 2.809940 2.234350 3.847776 1.081255 0.000000 6 H 4.090030 3.847776 5.169086 1.080038 1.804393 7 C 2.490724 2.799141 3.480647 1.335460 2.134153 8 C 1.335460 2.134153 2.127299 2.490724 2.799141 9 H 3.405119 3.858668 4.289225 2.112021 3.097504 10 H 2.112021 3.097504 2.479547 3.405119 3.858668 11 C 3.266267 3.068940 3.706608 3.829503 3.519246 12 H 3.612003 3.233672 3.859950 4.543738 4.012101 13 H 2.928759 3.098386 3.208066 4.018890 3.901488 14 C 3.829478 3.519103 4.538800 3.266295 3.069000 15 H 4.018942 3.901383 4.826655 2.928683 3.098322 16 H 4.543649 4.011880 5.286321 3.612111 3.233758 6 7 8 9 10 6 H 0.000000 7 C 2.127299 0.000000 8 C 3.480647 1.468248 0.000000 9 H 2.479547 1.094399 2.162648 0.000000 10 H 4.289225 2.162648 1.094399 2.369722 0.000000 11 C 4.538798 3.869010 3.608370 4.617560 4.263422 12 H 5.286417 4.687712 4.274208 5.536117 4.966684 13 H 4.826544 3.685652 3.144915 4.322416 3.566844 14 C 3.706607 3.608397 3.869070 4.263424 4.617696 15 H 3.207903 3.144948 3.685795 3.566864 4.322681 16 H 3.860085 4.274300 4.687762 4.966790 5.536242 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405325 2.1670895 1.6078275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1376309904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.718452082311E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091379 -0.000000295 -0.000086922 2 1 0.000007913 0.000000074 -0.000018639 3 1 -0.000008741 0.000000009 -0.000006393 4 6 -0.000091459 0.000000298 -0.000086858 5 1 0.000007871 -0.000000073 -0.000018606 6 1 -0.000008729 -0.000000008 -0.000006401 7 6 -0.000290707 -0.000000170 0.000057031 8 6 -0.000290846 0.000000172 0.000057139 9 1 -0.000040025 0.000000029 0.000016136 10 1 -0.000040071 -0.000000029 0.000016173 11 6 0.000361958 0.000000513 0.000033289 12 1 0.000098789 -0.000000504 -0.000063306 13 1 -0.000037667 -0.000000922 0.000068689 14 6 0.000361968 -0.000000518 0.000033286 15 1 -0.000037665 0.000000929 0.000068688 16 1 0.000098791 0.000000496 -0.000063306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361968 RMS 0.000103710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207315 Magnitude of analytic gradient = 0.0007185246 Magnitude of difference = 0.0000063823 Angle between gradients (degrees)= 0.4768 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765566899 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40495 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814612 1.505271 0.645413 2 1 0 -0.212810 1.117180 1.455664 3 1 0 -0.841313 2.584548 0.614371 4 6 0 -0.814666 -1.505287 0.645366 5 1 0 -0.212946 -1.117243 1.455698 6 1 0 -0.841348 -2.584562 0.614247 7 6 0 -1.459141 -0.734109 -0.234099 8 6 0 -1.459153 0.734145 -0.234047 9 1 0 -2.050584 -1.184813 -1.037148 10 1 0 -2.050673 1.184895 -1.037014 11 6 0 2.170530 0.663714 -0.426573 12 1 0 2.814705 1.262035 0.203947 13 1 0 1.519166 1.257708 -1.056147 14 6 0 2.170574 -0.663731 -0.426451 15 1 0 1.519248 -1.257884 -1.055916 16 1 0 2.814787 -1.261894 0.204180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 3.010558 2.810008 4.090039 0.000000 5 H 2.810007 2.234422 3.847847 1.081335 0.000000 6 H 4.090039 3.847848 5.169109 1.080053 1.804427 7 C 2.490740 2.799269 3.480675 1.335485 2.134293 8 C 1.335485 2.134293 2.127330 2.490740 2.799269 9 H 3.405171 3.858845 4.289281 2.112119 3.097702 10 H 2.112120 3.097703 2.479648 3.405171 3.858846 11 C 3.281532 3.070628 3.720802 3.842527 3.520754 12 H 3.664151 3.279272 3.909470 4.585331 4.049014 13 H 2.898813 3.054289 3.181665 3.997006 3.866519 14 C 3.842499 3.520585 4.550394 3.281564 3.070720 15 H 3.997055 3.866391 4.808990 2.898745 3.054256 16 H 4.585241 4.048772 5.322635 3.664262 3.279389 6 7 8 9 10 6 H 0.000000 7 C 2.127330 0.000000 8 C 3.480675 1.468254 0.000000 9 H 2.479647 1.094452 2.162674 0.000000 10 H 4.289281 2.162674 1.094453 2.369708 0.000000 11 C 4.550386 3.894287 3.635468 4.648404 4.296839 12 H 5.322723 4.737324 4.328553 5.585554 5.021737 13 H 4.808875 3.676059 3.133744 4.325434 3.570633 14 C 3.720795 3.635489 3.894354 4.296818 4.648562 15 H 3.181499 3.133771 3.676210 3.570629 4.325721 16 H 3.909595 4.328638 4.737381 5.021820 5.585700 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083267 1.807284 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100879 2.515592 1.083267 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525969 2.1421458 1.5921928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9971551141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.717729862767E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 -0.000098704 -0.000029437 -0.000109807 2 1 -0.000007109 0.000004133 -0.000037102 3 1 -0.000007801 -0.000001885 -0.000006406 4 6 -0.000098778 0.000029360 -0.000109680 5 1 -0.000007088 -0.000004101 -0.000036964 6 1 -0.000007795 0.000001875 -0.000006425 7 6 -0.000258845 -0.000025401 0.000076793 8 6 -0.000258981 0.000025501 0.000076989 9 1 -0.000024096 0.000004922 0.000034834 10 1 -0.000024084 -0.000004963 0.000034972 11 6 0.000339479 0.000303168 0.000040302 12 1 -0.000226606 -0.000206805 -0.000379770 13 1 0.000283768 -0.000202045 0.000380879 14 6 0.000339509 -0.000303171 0.000040357 15 1 0.000283752 0.000202125 0.000380839 16 1 -0.000226620 0.000206723 -0.000379811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380879 RMS 0.000184071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511623740 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814571 1.505269 0.645512 2 1 0 -0.213239 1.117178 1.456059 3 1 0 -0.841238 2.584547 0.614451 4 6 0 -0.814625 -1.505285 0.645464 5 1 0 -0.213373 -1.117241 1.456093 6 1 0 -0.841274 -2.584561 0.614326 7 6 0 -1.458640 -0.734110 -0.234285 8 6 0 -1.458652 0.734146 -0.234233 9 1 0 -2.049646 -1.184815 -1.037601 10 1 0 -2.049734 1.184897 -1.037468 11 6 0 2.170023 0.663714 -0.426497 12 1 0 2.815119 1.262022 0.201551 13 1 0 1.517752 1.257686 -1.053633 14 6 0 2.170066 -0.663732 -0.426375 15 1 0 1.517835 -1.257861 -1.053402 16 1 0 2.815202 -1.261881 0.201783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804400 0.000000 4 C 3.010554 2.809990 4.090036 0.000000 5 H 2.809990 2.234420 3.847832 1.081296 0.000000 6 H 4.090036 3.847833 5.169108 1.080054 1.804399 7 C 2.490720 2.799206 3.480664 1.335449 2.134211 8 C 1.335449 2.134211 2.127311 2.490720 2.799207 9 H 3.405119 3.858744 4.289244 2.112034 3.097575 10 H 2.112034 3.097575 2.479580 3.405119 3.858744 11 C 3.281040 3.070763 3.720331 3.842107 3.520870 12 H 3.664822 3.281117 3.910052 4.585858 4.050499 13 H 2.896226 3.051988 3.179293 3.995113 3.864687 14 C 3.842079 3.520702 4.550010 3.281072 3.070854 15 H 3.995161 3.864560 4.807396 2.896158 3.051954 16 H 4.585768 4.050258 5.323050 3.664934 3.281232 6 7 8 9 10 6 H 0.000000 7 C 2.127311 0.000000 8 C 3.480664 1.468256 0.000000 9 H 2.479579 1.094413 2.162657 0.000000 10 H 4.289244 2.162657 1.094413 2.369713 0.000000 11 C 4.550002 3.893335 3.634448 4.647162 4.295494 12 H 5.323138 4.737037 4.328243 5.584662 5.020748 13 H 4.807282 3.673894 3.131213 4.323471 3.568265 14 C 3.720325 3.634469 3.893402 4.295474 4.647319 15 H 3.179126 3.131241 3.674044 3.568263 4.323756 16 H 3.910178 4.328328 4.737094 5.020832 5.584807 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515547 1.082386 0.000000 16 H 2.125773 2.523903 3.099623 1.081002 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527509 2.1431066 1.5927025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0107136233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.717710303576E-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 -0.000086361 -0.000000100 -0.000085080 2 1 0.000007362 0.000000125 -0.000018011 3 1 -0.000008187 0.000000027 -0.000006359 4 6 -0.000086465 0.000000102 -0.000084996 5 1 0.000007308 -0.000000124 -0.000017968 6 1 -0.000008172 -0.000000026 -0.000006369 7 6 -0.000275974 -0.000000213 0.000054772 8 6 -0.000276150 0.000000214 0.000054911 9 1 -0.000037912 0.000000035 0.000015555 10 1 -0.000037971 -0.000000035 0.000015602 11 6 0.000343233 0.000000747 0.000033684 12 1 0.000092365 -0.000000682 -0.000065763 13 1 -0.000034341 -0.000001073 0.000071053 14 6 0.000343240 -0.000000751 0.000033681 15 1 -0.000034340 0.000001081 0.000071052 16 1 0.000092366 0.000000673 -0.000065763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343240 RMS 0.000098766 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 = 0.0006871703 Magnitude of analytic gradient = 0.0006842742 Magnitude of difference = 0.0000079417 Angle between gradients (degrees)= 0.6179 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821982018 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66616 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818304 1.505274 0.641870 2 1 0 -0.209255 1.117235 1.446762 3 1 0 -0.845460 2.584567 0.611203 4 6 0 -0.818364 -1.505289 0.641827 5 1 0 -0.209422 -1.117298 1.446822 6 1 0 -0.845488 -2.584581 0.611072 7 6 0 -1.470723 -0.734114 -0.231792 8 6 0 -1.470744 0.734150 -0.231733 9 1 0 -2.069478 -1.184809 -1.029427 10 1 0 -2.069602 1.184891 -1.029265 11 6 0 2.185001 0.663707 -0.425195 12 1 0 2.859852 1.262062 0.172367 13 1 0 1.503145 1.257536 -1.021985 14 6 0 2.185045 -0.663724 -0.425073 15 1 0 1.503227 -1.257708 -1.021754 16 1 0 2.859935 -1.261926 0.172599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080070 1.804433 0.000000 4 C 3.010563 2.810083 4.090060 0.000000 5 H 2.810083 2.234533 3.847935 1.081372 0.000000 6 H 4.090060 3.847936 5.169147 1.080070 1.804432 7 C 2.490741 2.799346 3.480695 1.335475 2.134351 8 C 1.335475 2.134351 2.127337 2.490741 2.799346 9 H 3.405174 3.858931 4.289298 2.112127 3.097769 10 H 2.112128 3.097770 2.479668 3.405174 3.858931 11 C 3.296469 3.072845 3.734638 3.855292 3.522738 12 H 3.715968 3.326330 3.958653 4.626867 4.087301 13 H 2.866865 3.007775 3.153452 3.973774 3.829847 14 C 3.855259 3.522535 4.561712 3.296508 3.072977 15 H 3.973817 3.829689 4.790194 2.866807 3.007781 16 H 4.626775 4.087031 5.358901 3.716084 3.326486 6 7 8 9 10 6 H 0.000000 7 C 2.127337 0.000000 8 C 3.480695 1.468264 0.000000 9 H 2.479667 1.094465 2.162683 0.000000 10 H 4.289298 2.162683 1.094466 2.369699 0.000000 11 C 4.561697 3.918626 3.661539 4.677894 4.328762 12 H 5.358980 4.785598 4.381330 5.632919 5.074386 13 H 4.790074 3.665374 3.121290 4.327671 3.573493 14 C 3.734623 3.661550 3.918702 4.328710 4.678081 15 H 3.153280 3.121310 3.665534 3.573457 4.327985 16 H 3.958766 4.381405 4.785664 5.074438 5.633091 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650234 2.1184699 1.5771991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8720220735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.717019871763E-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=2.86D-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 -0.000099035 -0.000028229 -0.000102920 2 1 -0.000007903 0.000003844 -0.000034482 3 1 -0.000007729 -0.000001771 -0.000006068 4 6 -0.000099127 0.000028124 -0.000102755 5 1 -0.000007873 -0.000003803 -0.000034305 6 1 -0.000007722 0.000001760 -0.000006093 7 6 -0.000244070 -0.000024460 0.000073494 8 6 -0.000244241 0.000024590 0.000073749 9 1 -0.000022021 0.000004661 0.000032911 10 1 -0.000022003 -0.000004712 0.000033089 11 6 0.000326542 0.000305616 0.000037170 12 1 -0.000252815 -0.000208931 -0.000366456 13 1 0.000307139 -0.000203187 0.000365983 14 6 0.000326563 -0.000305618 0.000037226 15 1 0.000307124 0.000203271 0.000365949 16 1 -0.000252827 0.000208845 -0.000366494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366494 RMS 0.000182873 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 = 0.552968882 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818261 1.505272 0.641981 2 1 0 -0.209718 1.117235 1.447207 3 1 0 -0.845381 2.584567 0.611290 4 6 0 -0.818321 -1.505288 0.641937 5 1 0 -0.209883 -1.117298 1.447265 6 1 0 -0.845409 -2.584581 0.611159 7 6 0 -1.470185 -0.734115 -0.232000 8 6 0 -1.470206 0.734150 -0.231941 9 1 0 -2.068470 -1.184811 -1.029935 10 1 0 -2.068592 1.184893 -1.029774 11 6 0 2.184456 0.663707 -0.425111 12 1 0 2.860213 1.262049 0.169799 13 1 0 1.501717 1.257517 -1.019294 14 6 0 2.184500 -0.663725 -0.424988 15 1 0 1.501799 -1.257688 -1.019062 16 1 0 2.860296 -1.261912 0.170031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804407 0.000000 4 C 3.010560 2.810068 4.090059 0.000000 5 H 2.810068 2.234534 3.847924 1.081335 0.000000 6 H 4.090059 3.847924 5.169147 1.080071 1.804407 7 C 2.490723 2.799287 3.480684 1.335440 2.134273 8 C 1.335440 2.134273 2.127319 2.490723 2.799287 9 H 3.405125 3.858835 4.289263 2.112045 3.097648 10 H 2.112045 3.097648 2.479601 3.405124 3.858835 11 C 3.295942 3.073000 3.734132 3.854841 3.522873 12 H 3.716623 3.328245 3.959216 4.627383 4.088851 13 H 2.864178 3.005380 3.150989 3.971820 3.827954 14 C 3.854808 3.522671 4.561299 3.295981 3.073130 15 H 3.971863 3.827798 4.788551 2.864120 3.005385 16 H 4.627292 4.088582 5.359305 3.716738 3.328398 6 7 8 9 10 6 H 0.000000 7 C 2.127319 0.000000 8 C 3.480684 1.468265 0.000000 9 H 2.479601 1.094428 2.162667 0.000000 10 H 4.289262 2.162667 1.094428 2.369704 0.000000 11 C 4.561284 3.917602 3.660442 4.676560 4.327317 12 H 5.359383 4.785233 4.380936 5.631909 5.073268 13 H 4.788433 3.663145 3.118679 4.325657 3.571063 14 C 3.734118 3.660454 3.917677 4.327267 4.676745 15 H 3.150818 3.118700 3.663304 3.571029 4.325969 16 H 3.959330 4.381011 4.785299 5.073322 5.632080 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805401 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099637 2.515205 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651540 2.1194784 1.5777403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8860527327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.717000148737E-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 -0.000087398 0.000000038 -0.000078335 2 1 0.000005842 0.000000163 -0.000016586 3 1 -0.000008122 0.000000039 -0.000005934 4 6 -0.000087531 -0.000000036 -0.000078227 5 1 0.000005774 -0.000000162 -0.000016531 6 1 -0.000008105 -0.000000038 -0.000005947 7 6 -0.000260976 -0.000000243 0.000052319 8 6 -0.000261199 0.000000244 0.000052498 9 1 -0.000035300 0.000000036 0.000014562 10 1 -0.000035374 -0.000000037 0.000014622 11 6 0.000330304 0.000000998 0.000029361 12 1 0.000084108 -0.000000869 -0.000065657 13 1 -0.000028217 -0.000001195 0.000070074 14 6 0.000330304 -0.000001001 0.000029365 15 1 -0.000028218 0.000001203 0.000070074 16 1 0.000084108 0.000000860 -0.000065656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330304 RMS 0.000094344 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 = 0.0006569638 Magnitude of analytic gradient = 0.0006536356 Magnitude of difference = 0.0000090731 Angle between gradients (degrees)= 0.7380 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855964592 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92731 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822376 1.505281 0.638523 2 1 0 -0.206539 1.117308 1.438309 3 1 0 -0.849929 2.584591 0.608174 4 6 0 -0.822442 -1.505297 0.638485 5 1 0 -0.206748 -1.117370 1.438402 6 1 0 -0.849946 -2.584605 0.608034 7 6 0 -1.482283 -0.734120 -0.229477 8 6 0 -1.482316 0.734155 -0.229409 9 1 0 -2.087929 -1.184806 -1.021914 10 1 0 -2.088099 1.184888 -1.021715 11 6 0 2.199830 0.663700 -0.424016 12 1 0 2.903174 1.262084 0.139653 13 1 0 1.489694 1.257379 -0.987156 14 6 0 2.199873 -0.663717 -0.423893 15 1 0 1.489775 -1.257547 -0.986923 16 1 0 2.903256 -1.261952 0.139887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080088 1.804437 0.000000 4 C 3.010578 2.810180 4.090093 0.000000 5 H 2.810179 2.234678 3.848049 1.081404 0.000000 6 H 4.090093 3.848050 5.169196 1.080088 1.804437 7 C 2.490746 2.799431 3.480714 1.335463 2.134407 8 C 1.335463 2.134407 2.127339 2.490746 2.799431 9 H 3.405179 3.859022 4.289311 2.112130 3.097829 10 H 2.112131 3.097830 2.479672 3.405179 3.859022 11 C 3.312247 3.076464 3.749170 3.868796 3.525965 12 H 3.766662 3.373097 4.006784 4.667703 4.125551 13 H 2.837244 2.963056 3.127364 3.952348 3.794823 14 C 3.868756 3.525715 4.573616 3.312295 3.076650 15 H 3.952384 3.794624 4.772900 2.837196 2.963114 16 H 4.667606 4.125240 5.394588 3.766782 3.373303 6 7 8 9 10 6 H 0.000000 7 C 2.127339 0.000000 8 C 3.480715 1.468275 0.000000 9 H 2.479672 1.094478 2.162694 0.000000 10 H 4.289311 2.162694 1.094478 2.369694 0.000000 11 C 4.573593 3.943311 3.687959 4.707371 4.360645 12 H 5.394656 4.832527 4.432543 5.678699 5.125188 13 H 4.772776 3.656883 3.111396 4.331843 3.578694 14 C 3.749145 3.687957 3.943398 4.360552 4.707594 15 H 3.127183 3.111404 3.657052 3.578615 4.332192 16 H 4.006882 4.432605 4.832604 5.125199 5.678906 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083455 0.000000 16 H 2.126247 2.524036 3.100873 1.081887 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772445 2.0945106 1.5620753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7434680599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.716349526615E-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 -0.000102498 -0.000025628 -0.000090766 2 1 -0.000008681 0.000003367 -0.000030369 3 1 -0.000007982 -0.000001588 -0.000005397 4 6 -0.000102610 0.000025490 -0.000090558 5 1 -0.000008640 -0.000003315 -0.000030146 6 1 -0.000007972 0.000001574 -0.000005430 7 6 -0.000228955 -0.000022222 0.000068557 8 6 -0.000229168 0.000022389 0.000068885 9 1 -0.000020154 0.000004162 0.000029683 10 1 -0.000020128 -0.000004228 0.000029911 11 6 0.000316601 0.000294930 0.000029923 12 1 -0.000264365 -0.000201990 -0.000337399 13 1 0.000316165 -0.000195528 0.000335283 14 6 0.000316598 -0.000294932 0.000029986 15 1 0.000316159 0.000195621 0.000335263 16 1 -0.000264371 0.000201897 -0.000337426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337426 RMS 0.000175919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579994339 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822326 1.505281 0.638632 2 1 0 -0.206994 1.117310 1.438763 3 1 0 -0.849842 2.584592 0.608255 4 6 0 -0.822392 -1.505296 0.638593 5 1 0 -0.207200 -1.117373 1.438855 6 1 0 -0.849860 -2.584606 0.608116 7 6 0 -1.481742 -0.734120 -0.229695 8 6 0 -1.481774 0.734156 -0.229627 9 1 0 -2.086922 -1.184808 -1.022440 10 1 0 -2.087089 1.184890 -1.022243 11 6 0 2.199275 0.663700 -0.423920 12 1 0 2.903494 1.262070 0.136988 13 1 0 1.488289 1.257364 -0.984352 14 6 0 2.199318 -0.663718 -0.423797 15 1 0 1.488371 -1.257531 -0.984120 16 1 0 2.903576 -1.261938 0.137222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080090 1.804415 0.000000 4 C 3.010577 2.810169 4.090093 0.000000 5 H 2.810169 2.234683 3.848043 1.081371 0.000000 6 H 4.090094 3.848043 5.169199 1.080090 1.804415 7 C 2.490730 2.799380 3.480705 1.335432 2.134337 8 C 1.335432 2.134337 2.127322 2.490730 2.799380 9 H 3.405134 3.858937 4.289279 2.112056 3.097721 10 H 2.112056 3.097721 2.479611 3.405134 3.858937 11 C 3.311698 3.076602 3.748643 3.868326 3.526084 12 H 3.767298 3.375013 4.007330 4.668206 4.127108 13 H 2.834516 2.960589 3.124866 3.950378 3.792887 14 C 3.868286 3.525837 4.573185 3.311745 3.076785 15 H 3.950414 3.792689 4.771248 2.834468 2.960643 16 H 4.668111 4.126800 5.394981 3.767418 3.375215 6 7 8 9 10 6 H 0.000000 7 C 2.127322 0.000000 8 C 3.480705 1.468276 0.000000 9 H 2.479610 1.094444 2.162679 0.000000 10 H 4.289278 2.162679 1.094444 2.369698 0.000000 11 C 4.573162 3.942272 3.686846 4.706027 4.359191 12 H 5.395048 4.832134 4.432119 5.677652 5.124031 13 H 4.771125 3.654668 3.108799 4.329871 3.576313 14 C 3.748619 3.686846 3.942358 4.359101 4.706248 15 H 3.124686 3.108807 3.654837 3.576237 4.330218 16 H 4.007428 4.432181 4.832211 5.124045 5.677857 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773647 2.0955194 1.5626196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7573920608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.716331315214E-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 -0.000092383 0.000000108 -0.000067513 2 1 0.000003641 0.000000180 -0.000014486 3 1 -0.000008384 0.000000043 -0.000005172 4 6 -0.000092549 -0.000000109 -0.000067382 5 1 0.000003555 -0.000000180 -0.000014415 6 1 -0.000008361 -0.000000043 -0.000005191 7 6 -0.000244688 -0.000000246 0.000049292 8 6 -0.000244970 0.000000248 0.000049524 9 1 -0.000032198 0.000000032 0.000013163 10 1 -0.000032292 -0.000000033 0.000013241 11 6 0.000320136 0.000001177 0.000021456 12 1 0.000074666 -0.000000997 -0.000062791 13 1 -0.000020477 -0.000001234 0.000065790 14 6 0.000320122 -0.000001178 0.000021478 15 1 -0.000020480 0.000001242 0.000065794 16 1 0.000074663 0.000000988 -0.000062788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320136 RMS 0.000089960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265322 Magnitude of analytic gradient = 0.0006232610 Magnitude of difference = 0.0000093245 Angle between gradients (degrees)= 0.8006 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872936279 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18839 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827059 1.505290 0.635519 2 1 0 -0.205042 1.117391 1.430579 3 1 0 -0.854948 2.584618 0.605430 4 6 0 -0.827135 -1.505305 0.635488 5 1 0 -0.205308 -1.117454 1.430719 6 1 0 -0.854951 -2.584632 0.605278 7 6 0 -1.493879 -0.734126 -0.227160 8 6 0 -1.493928 0.734161 -0.227078 9 1 0 -2.105839 -1.184806 -1.014750 10 1 0 -2.106072 1.184888 -1.014500 11 6 0 2.215305 0.663693 -0.423182 12 1 0 2.944449 1.262097 0.106549 13 1 0 1.479595 1.257246 -0.952675 14 6 0 2.215347 -0.663711 -0.423058 15 1 0 1.479674 -1.257410 -0.952439 16 1 0 2.944529 -1.261969 0.106786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080107 1.804440 0.000000 4 C 3.010595 2.810286 4.090128 0.000000 5 H 2.810285 2.234845 3.848177 1.081429 0.000000 6 H 4.090128 3.848178 5.169249 1.080107 1.804439 7 C 2.490752 2.799520 3.480732 1.335451 2.134460 8 C 1.335451 2.134460 2.127335 2.490752 2.799520 9 H 3.405185 3.859116 4.289320 2.112129 3.097882 10 H 2.112130 3.097883 2.479662 3.405185 3.859116 11 C 3.329431 3.082264 3.764896 3.883526 3.531118 12 H 3.816180 3.419546 4.053809 4.707775 4.163731 13 H 2.811501 2.921893 3.104786 3.933822 3.762800 14 C 3.883475 3.530803 4.586516 3.329489 3.082521 15 H 3.933845 3.762542 4.758002 2.811464 2.922018 16 H 4.707670 4.163362 5.429632 3.816306 3.419818 6 7 8 9 10 6 H 0.000000 7 C 2.127335 0.000000 8 C 3.480732 1.468287 0.000000 9 H 2.479661 1.094489 2.162706 0.000000 10 H 4.289320 2.162706 1.094489 2.369694 0.000000 11 C 4.586481 3.968673 3.715082 4.737002 4.392675 12 H 5.429686 4.878015 4.482100 5.722767 5.174019 13 H 4.757872 3.651504 3.105149 4.338526 3.586930 14 C 3.764855 3.715063 3.968775 4.392526 4.737275 15 H 3.104589 3.105137 3.651686 3.586789 4.338922 16 H 4.053884 4.482143 4.878104 5.173974 5.723020 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807699 0.000000 14 C 1.327404 2.126219 2.124124 0.000000 15 H 2.124124 3.100796 2.514656 1.083484 0.000000 16 H 2.126219 2.524066 3.100796 1.081829 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888967 2.0697918 1.5466050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6065564889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.715727310467E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106640 -0.000022046 -0.000075189 2 1 -0.000009245 0.000002780 -0.000025375 3 1 -0.000008344 -0.000001367 -0.000004501 4 6 -0.000106777 0.000021868 -0.000074934 5 1 -0.000009193 -0.000002717 -0.000025095 6 1 -0.000008332 0.000001350 -0.000004542 7 6 -0.000212680 -0.000019036 0.000062039 8 6 -0.000212951 0.000019248 0.000062460 9 1 -0.000018414 0.000003505 0.000025523 10 1 -0.000018381 -0.000003588 0.000025812 11 6 0.000306237 0.000272983 0.000020202 12 1 -0.000260531 -0.000187149 -0.000297273 13 1 0.000309787 -0.000180475 0.000293935 14 6 0.000306188 -0.000272985 0.000020280 15 1 0.000309798 0.000180586 0.000293940 16 1 -0.000260523 0.000187043 -0.000297281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309798 RMS 0.000163780 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 = 0.587898311 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826999 1.505291 0.635614 2 1 0 -0.205453 1.117395 1.431007 3 1 0 -0.854852 2.584620 0.605494 4 6 0 -0.827074 -1.505306 0.635583 5 1 0 -0.205716 -1.117458 1.431144 6 1 0 -0.854856 -2.584634 0.605342 7 6 0 -1.493364 -0.734126 -0.227374 8 6 0 -1.493413 0.734162 -0.227293 9 1 0 -2.104892 -1.184808 -1.015260 10 1 0 -2.105122 1.184890 -1.015012 11 6 0 2.214764 0.663693 -0.423074 12 1 0 2.944747 1.262084 0.103858 13 1 0 1.478243 1.257236 -0.949826 14 6 0 2.214806 -0.663711 -0.422949 15 1 0 1.478322 -1.257399 -0.949590 16 1 0 2.944827 -1.261956 0.104095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804422 0.000000 4 C 3.010597 2.810281 4.090131 0.000000 5 H 2.810280 2.234853 3.848176 1.081402 0.000000 6 H 4.090132 3.848177 5.169254 1.080108 1.804421 7 C 2.490739 2.799477 3.480724 1.335424 2.134401 8 C 1.335424 2.134401 2.127320 2.490739 2.799478 9 H 3.405147 3.859045 4.289292 2.112065 3.097790 10 H 2.112065 3.097790 2.479608 3.405146 3.859045 11 C 3.328878 3.082355 3.764366 3.883053 3.531197 12 H 3.816803 3.421407 4.054343 4.708271 4.165252 13 H 2.808789 2.919376 3.102306 3.931876 3.760839 14 C 3.883002 3.530885 4.586082 3.328935 3.082609 15 H 3.931899 3.760583 4.756374 2.808751 2.919497 16 H 4.708167 4.164886 5.430019 3.816928 3.421675 6 7 8 9 10 6 H 0.000000 7 C 2.127320 0.000000 8 C 3.480724 1.468288 0.000000 9 H 2.479608 1.094461 2.162693 0.000000 10 H 4.289291 2.162693 1.094461 2.369698 0.000000 11 C 4.586048 3.967671 3.714010 4.735723 4.391293 12 H 5.430074 4.877643 4.481699 5.721762 5.172911 13 H 4.756245 3.649371 3.102644 4.336672 3.584688 14 C 3.764326 3.713992 3.967772 4.391147 4.735994 15 H 3.102110 3.102633 3.649552 3.584551 4.337064 16 H 4.054419 4.481743 4.877733 5.172869 5.722013 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805798 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123714 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890194 2.0707558 1.5471254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6198409137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.715711798571E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098592 0.000000101 -0.000054270 2 1 0.000001161 0.000000176 -0.000011975 3 1 -0.000008757 0.000000040 -0.000004196 4 6 -0.000098798 -0.000000105 -0.000054111 5 1 0.000001054 -0.000000176 -0.000011885 6 1 -0.000008728 -0.000000040 -0.000004220 7 6 -0.000226490 -0.000000225 0.000045448 8 6 -0.000226848 0.000000227 0.000045748 9 1 -0.000028722 0.000000023 0.000011456 10 1 -0.000028840 -0.000000023 0.000011556 11 6 0.000309447 0.000001265 0.000011818 12 1 0.000064939 -0.000001049 -0.000057774 13 1 -0.000012580 -0.000001195 0.000059143 14 6 0.000309409 -0.000001263 0.000011875 15 1 -0.000012587 0.000001204 0.000059153 16 1 0.000064933 0.000001041 -0.000057765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309447 RMS 0.000085253 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 = 0.0005934417 Magnitude of analytic gradient = 0.0005906523 Magnitude of difference = 0.0000087792 Angle between gradients (degrees)= 0.8056 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 = 0.869027963 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44940 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832482 1.505296 0.632970 2 1 0 -0.205000 1.117476 1.423789 3 1 0 -0.860646 2.584641 0.603083 4 6 0 -0.832571 -1.505312 0.632949 5 1 0 -0.205345 -1.117539 1.423992 6 1 0 -0.860628 -2.584656 0.602913 7 6 0 -1.505497 -0.734132 -0.224864 8 6 0 -1.505569 0.734167 -0.224764 9 1 0 -2.123065 -1.184810 -1.008080 10 1 0 -2.123385 1.184893 -1.007757 11 6 0 2.231543 0.663687 -0.422784 12 1 0 2.983647 1.262101 0.073639 13 1 0 1.473098 1.257141 -0.919281 14 6 0 2.231582 -0.663704 -0.422655 15 1 0 1.473171 -1.257300 -0.919036 16 1 0 2.983721 -1.261978 0.073885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081449 0.000000 3 H 1.080126 1.804439 0.000000 4 C 3.010608 2.810390 4.090159 0.000000 5 H 2.810389 2.235016 3.848305 1.081448 0.000000 6 H 4.090159 3.848307 5.169297 1.080126 1.804438 7 C 2.490756 2.799607 3.480745 1.335437 2.134508 8 C 1.335437 2.134509 2.127325 2.490756 2.799607 9 H 3.405190 3.859207 4.289325 2.112125 3.097927 10 H 2.112126 3.097929 2.479640 3.405190 3.859207 11 C 3.348309 3.090712 3.782077 3.899734 3.538612 12 H 3.864562 3.465731 4.099757 4.747096 4.201882 13 H 2.790478 2.885394 3.086456 3.918759 3.734596 14 C 3.899667 3.538205 4.600626 3.348378 3.091066 15 H 3.918762 3.734253 4.745951 2.790450 2.885607 16 H 4.746977 4.201426 5.464035 3.864692 3.466092 6 7 8 9 10 6 H 0.000000 7 C 2.127325 0.000000 8 C 3.480745 1.468299 0.000000 9 H 2.479640 1.094499 2.162721 0.000000 10 H 4.289325 2.162721 1.094500 2.369703 0.000000 11 C 4.600577 3.994815 3.743019 4.766773 4.424845 12 H 5.464075 4.922039 4.529991 5.765067 5.220839 13 H 4.745815 3.649577 3.102952 4.347804 3.598297 14 C 3.782011 3.742973 3.994935 4.424616 4.767116 15 H 3.086231 3.102909 3.649773 3.598068 4.348263 16 H 4.099801 4.530006 4.922145 5.220715 5.765384 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126179 2.124049 0.000000 15 H 2.124049 3.100697 2.514441 1.083484 0.000000 16 H 2.126179 2.524079 3.100697 1.081756 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996948 2.0441542 1.5307286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4587865340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.715158254150E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109140 -0.000017900 -0.000058454 2 1 -0.000009412 0.000002160 -0.000020120 3 1 -0.000008613 -0.000001124 -0.000003519 4 6 -0.000109313 0.000017674 -0.000058142 5 1 -0.000009352 -0.000002085 -0.000019773 6 1 -0.000008596 0.000001104 -0.000003574 7 6 -0.000194978 -0.000015295 0.000054231 8 6 -0.000195329 0.000015558 0.000054773 9 1 -0.000016785 0.000002770 0.000020884 10 1 -0.000016747 -0.000002872 0.000021247 11 6 0.000292690 0.000245677 0.000010113 12 1 -0.000246484 -0.000168434 -0.000254122 13 1 0.000292948 -0.000162066 0.000250149 14 6 0.000292569 -0.000245675 0.000010215 15 1 0.000292990 0.000162211 0.000250189 16 1 -0.000246448 0.000168296 -0.000254099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292990 RMS 0.000148984 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 = 0.573574197 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832415 1.505298 0.633045 2 1 0 -0.205351 1.117482 1.424168 3 1 0 -0.860545 2.584644 0.603127 4 6 0 -0.832503 -1.505314 0.633024 5 1 0 -0.205691 -1.117546 1.424369 6 1 0 -0.860528 -2.584659 0.602957 7 6 0 -1.505033 -0.734132 -0.225065 8 6 0 -1.505103 0.734168 -0.224965 9 1 0 -2.122222 -1.184811 -1.008547 10 1 0 -2.122537 1.184893 -1.008228 11 6 0 2.231042 0.663687 -0.422668 12 1 0 2.983923 1.262089 0.070998 13 1 0 1.471845 1.257135 -0.916465 14 6 0 2.231081 -0.663705 -0.422539 15 1 0 1.471917 -1.257293 -0.916219 16 1 0 2.983996 -1.261966 0.071243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.080127 1.804426 0.000000 4 C 3.010613 2.810390 4.090164 0.000000 5 H 2.810389 2.235028 3.848309 1.081427 0.000000 6 H 4.090165 3.848311 5.169304 1.080127 1.804425 7 C 2.490746 2.799574 3.480739 1.335416 2.134461 8 C 1.335416 2.134462 2.127312 2.490746 2.799574 9 H 3.405161 3.859152 4.289303 2.112073 3.097853 10 H 2.112073 3.097854 2.479595 3.405160 3.859152 11 C 3.347776 3.090751 3.781566 3.899277 3.538644 12 H 3.865162 3.467484 4.100274 4.747578 4.203321 13 H 2.787863 2.882889 3.084069 3.916894 3.732658 14 C 3.899210 3.538241 4.600208 3.347844 3.091099 15 H 3.916896 3.732318 4.744394 2.787834 2.883098 16 H 4.747459 4.202870 5.464413 3.865292 3.467840 6 7 8 9 10 6 H 0.000000 7 C 2.127312 0.000000 8 C 3.480739 1.468300 0.000000 9 H 2.479595 1.094477 2.162710 0.000000 10 H 4.289302 2.162710 1.094477 2.369705 0.000000 11 C 4.600159 3.993895 3.742036 4.765617 4.423594 12 H 5.464453 4.921714 4.529641 5.764152 5.219829 13 H 4.744259 3.647599 3.100626 4.346136 3.596279 14 C 3.781501 3.741991 3.994014 4.423370 4.765956 15 H 3.083845 3.100584 3.647793 3.596055 4.346590 16 H 4.100318 4.529657 4.921819 5.219709 5.764466 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514428 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998250 2.0450341 1.5312024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4710086108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.715145692396E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103395 0.000000038 -0.000040616 2 1 -0.000001180 0.000000154 -0.000009382 3 1 -0.000009037 0.000000031 -0.000003158 4 6 -0.000103655 -0.000000049 -0.000040423 5 1 -0.000001315 -0.000000156 -0.000009269 6 1 -0.000009000 -0.000000032 -0.000003191 7 6 -0.000206342 -0.000000190 0.000040772 8 6 -0.000206802 0.000000193 0.000041163 9 1 -0.000025066 0.000000011 0.000009600 10 1 -0.000025216 -0.000000011 0.000009728 11 6 0.000295586 0.000001241 0.000002459 12 1 0.000055791 -0.000001011 -0.000051694 13 1 -0.000005823 -0.000001085 0.000051550 14 6 0.000295511 -0.000001233 0.000002570 15 1 -0.000005836 0.000001095 0.000051568 16 1 0.000055779 0.000001002 -0.000051677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295586 RMS 0.000079961 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 = 0.0005560822 Magnitude of analytic gradient = 0.0005539849 Magnitude of difference = 0.0000076866 Angle between gradients (degrees)= 0.7634 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 = 0.854667979 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71039 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838663 1.505297 0.630932 2 1 0 -0.206483 1.117557 1.418055 3 1 0 -0.867047 2.584659 0.601200 4 6 0 -0.838769 -1.505314 0.630923 5 1 0 -0.206938 -1.117622 1.418349 6 1 0 -0.867000 -2.584675 0.601002 7 6 0 -1.517073 -0.734138 -0.222626 8 6 0 -1.517176 0.734174 -0.222499 9 1 0 -2.139472 -1.184818 -1.002021 10 1 0 -2.139915 1.184902 -1.001596 11 6 0 2.248506 0.663682 -0.422848 12 1 0 3.020892 1.262098 0.041224 13 1 0 1.469982 1.257063 -0.887295 14 6 0 2.248539 -0.663699 -0.422710 15 1 0 1.470043 -1.257214 -0.887032 16 1 0 3.020954 -1.261979 0.041486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.080144 1.804436 0.000000 4 C 3.010612 2.810483 4.090179 0.000000 5 H 2.810482 2.235179 3.848423 1.081460 0.000000 6 H 4.090180 3.848425 5.169334 1.080144 1.804434 7 C 2.490757 2.799688 3.480752 1.335424 2.134552 8 C 1.335424 2.134554 2.127309 2.490757 2.799688 9 H 3.405196 3.859294 4.289329 2.112120 3.097966 10 H 2.112122 3.097968 2.479610 3.405196 3.859293 11 C 3.368884 3.101918 3.800724 3.917429 3.548557 12 H 3.911913 3.511767 4.144733 4.785739 4.240098 13 H 2.774252 2.853881 3.072431 3.907179 3.710416 14 C 3.917336 3.548016 4.615961 3.368966 3.102405 15 H 3.907148 3.709946 4.736751 2.774230 2.854213 16 H 4.785594 4.239515 5.497860 3.912047 3.512248 6 7 8 9 10 6 H 0.000000 7 C 2.127309 0.000000 8 C 3.480752 1.468311 0.000000 9 H 2.479610 1.094509 2.162738 0.000000 10 H 4.289328 2.162738 1.094509 2.369720 0.000000 11 C 4.615893 4.021639 3.771667 4.796535 4.457002 12 H 5.497883 4.964645 4.576278 5.805611 5.265678 13 H 4.736609 3.650913 3.104591 4.359370 3.612428 14 C 3.800621 3.771582 4.021784 4.456659 4.796975 15 H 3.072159 3.104497 3.651124 3.612071 4.359914 16 H 4.144728 4.576250 4.964770 5.265440 5.806016 11 12 13 14 15 11 C 0.000000 12 H 1.081686 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126137 2.123986 0.000000 15 H 2.123986 3.100601 2.514277 1.083472 0.000000 16 H 2.126136 2.524077 3.100600 1.081685 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094794 2.0177169 1.5145190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3001525830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.714643600457E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.000108642 -0.000013749 -0.000042681 2 1 -0.000009193 0.000001588 -0.000015198 3 1 -0.000008655 -0.000000883 -0.000002582 4 6 -0.000108870 0.000013459 -0.000042292 5 1 -0.000009130 -0.000001498 -0.000014764 6 1 -0.000008631 0.000000859 -0.000002654 7 6 -0.000175945 -0.000011525 0.000045758 8 6 -0.000176410 0.000011851 0.000046463 9 1 -0.000015184 0.000002055 0.000016296 10 1 -0.000015147 -0.000002180 0.000016755 11 6 0.000274661 0.000219020 0.000001444 12 1 -0.000229179 -0.000150037 -0.000214625 13 1 0.000272451 -0.000144292 0.000210481 14 6 0.000274429 -0.000219009 0.000001587 15 1 0.000272542 0.000144497 0.000210569 16 1 -0.000229098 0.000149844 -0.000214557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274661 RMS 0.000134137 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 = 0.543056023 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838592 1.505301 0.630989 2 1 0 -0.206773 1.117565 1.418383 3 1 0 -0.866946 2.584663 0.601225 4 6 0 -0.838698 -1.505318 0.630980 5 1 0 -0.207223 -1.117630 1.418673 6 1 0 -0.866900 -2.584679 0.601028 7 6 0 -1.516664 -0.734138 -0.222810 8 6 0 -1.516766 0.734174 -0.222683 9 1 0 -2.138739 -1.184819 -1.002439 10 1 0 -2.139177 1.184902 -1.002017 11 6 0 2.248053 0.663682 -0.422731 12 1 0 3.021134 1.262087 0.038677 13 1 0 1.468856 1.257060 -0.884567 14 6 0 2.248086 -0.663699 -0.422593 15 1 0 1.468917 -1.257210 -0.884303 16 1 0 3.021197 -1.261969 0.038939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.080145 1.804426 0.000000 4 C 3.010618 2.810488 4.090187 0.000000 5 H 2.810487 2.235195 3.848432 1.081444 0.000000 6 H 4.090187 3.848434 5.169342 1.080145 1.804425 7 C 2.490751 2.799666 3.480748 1.335407 2.134518 8 C 1.335407 2.134518 2.127299 2.490751 2.799666 9 H 3.405174 3.859254 4.289311 2.112081 3.097911 10 H 2.112081 3.097911 2.479575 3.405174 3.859254 11 C 3.368386 3.101915 3.800246 3.917001 3.548553 12 H 3.912477 3.513383 4.145219 4.786194 4.241431 13 H 2.771796 2.851450 3.070192 3.905434 3.708545 14 C 3.916909 3.548017 4.615570 3.368467 3.102396 15 H 3.905403 3.708080 4.735297 2.771773 2.851777 16 H 4.786050 4.240853 5.498218 3.912610 3.513858 6 7 8 9 10 6 H 0.000000 7 C 2.127299 0.000000 8 C 3.480748 1.468312 0.000000 9 H 2.479575 1.094492 2.162730 0.000000 10 H 4.289310 2.162730 1.094492 2.369721 0.000000 11 C 4.615503 4.020816 3.770789 4.795515 4.455898 12 H 5.498241 4.964363 4.575974 5.804788 5.264771 13 H 4.735156 3.649126 3.102489 4.357913 3.610665 14 C 3.800145 3.770705 4.020960 4.455561 4.795950 15 H 3.069922 3.102397 3.649335 3.610315 4.358452 16 H 4.145214 4.575947 4.964487 5.264538 5.805189 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082837 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096130 2.0184987 1.5149390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3111673946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.714633539879E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105117 -0.000000043 -0.000028183 2 1 -0.000003091 0.000000127 -0.000006981 3 1 -0.000009084 0.000000021 -0.000002195 4 6 -0.000105456 0.000000020 -0.000027945 5 1 -0.000003268 -0.000000130 -0.000006835 6 1 -0.000009036 -0.000000022 -0.000002241 7 6 -0.000184725 -0.000000155 0.000035470 8 6 -0.000185325 0.000000158 0.000035990 9 1 -0.000021425 0.000000002 0.000007752 10 1 -0.000021621 0.000000000 0.000007920 11 6 0.000277330 0.000001154 -0.000005167 12 1 0.000047664 -0.000000921 -0.000045645 13 1 -0.000000832 -0.000000948 0.000044310 14 6 0.000277199 -0.000001134 -0.000004977 15 1 -0.000000854 0.000000960 0.000044342 16 1 0.000047643 0.000000913 -0.000045614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277330 RMS 0.000073958 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 = 0.0005138665 Magnitude of analytic gradient = 0.0005123991 Magnitude of difference = 0.0000065058 Angle between gradients (degrees)= 0.7077 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 = 0.847961688 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97143 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845538 1.505293 0.629410 2 1 0 -0.209427 1.117630 1.413407 3 1 0 -0.874101 2.584670 0.599795 4 6 0 -0.845671 -1.505312 0.629420 5 1 0 -0.210047 -1.117699 1.413834 6 1 0 -0.874011 -2.584688 0.599555 7 6 0 -1.528513 -0.734144 -0.220491 8 6 0 -1.528664 0.734180 -0.220323 9 1 0 -2.154940 -1.184830 -0.996663 10 1 0 -2.155566 1.184915 -0.996083 11 6 0 2.266052 0.663679 -0.423346 12 1 0 3.056423 1.262090 0.009257 13 1 0 1.469720 1.257006 -0.856602 14 6 0 2.266074 -0.663693 -0.423192 15 1 0 1.469758 -1.257148 -0.856306 16 1 0 3.056464 -1.261977 0.009550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.080161 1.804429 0.000000 4 C 3.010604 2.810563 4.090188 0.000000 5 H 2.810561 2.235329 3.848528 1.081465 0.000000 6 H 4.090189 3.848530 5.169359 1.080161 1.804427 7 C 2.490756 2.799764 3.480755 1.335411 2.134593 8 C 1.335411 2.134595 2.127290 2.490755 2.799763 9 H 3.405203 3.859375 4.289331 2.112117 3.098001 10 H 2.112118 3.098004 2.479576 3.405202 3.859375 11 C 3.390960 3.115724 3.820679 3.936453 3.560844 12 H 3.958414 3.557848 4.188911 4.823842 4.278558 13 H 2.762299 2.826995 3.062234 3.898679 3.689949 14 C 3.936319 3.560101 4.632393 3.391058 3.116403 15 H 3.898593 3.689286 4.730060 2.762278 2.827495 16 H 4.823654 4.277779 5.531223 3.958549 3.558501 6 7 8 9 10 6 H 0.000000 7 C 2.127290 0.000000 8 C 3.480755 1.468323 0.000000 9 H 2.479575 1.094518 2.162758 0.000000 10 H 4.289330 2.162758 1.094519 2.369745 0.000000 11 C 4.632301 4.048924 3.800797 4.826059 4.488922 12 H 5.531226 5.005934 4.621084 5.844450 5.308624 13 H 4.729913 3.654958 3.109422 4.372681 3.628684 14 C 3.820519 3.800651 4.049104 4.488409 4.826640 15 H 3.061886 3.109249 3.655187 3.628135 4.373349 16 H 4.188831 4.620990 5.006085 5.308215 5.844984 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.083464 1.807585 0.000000 14 C 1.327372 2.126101 2.123938 0.000000 15 H 2.123938 3.100526 2.514154 1.083464 0.000000 16 H 2.126100 2.524067 3.100525 1.081631 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182101 1.9907649 1.4981244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1324318607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.714182329091E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.000104921 -0.000009992 -0.000029105 2 1 -0.000008685 0.000001106 -0.000010942 3 1 -0.000008434 -0.000000660 -0.000001766 4 6 -0.000105242 0.000009616 -0.000028605 5 1 -0.000008626 -0.000000998 -0.000010389 6 1 -0.000008401 0.000000631 -0.000001862 7 6 -0.000155989 -0.000008108 0.000037221 8 6 -0.000156629 0.000008512 0.000038163 9 1 -0.000013551 0.000001422 0.000012115 10 1 -0.000013523 -0.000001576 0.000012705 11 6 0.000252437 0.000197612 -0.000004933 12 1 -0.000215096 -0.000135218 -0.000182582 13 1 0.000254693 -0.000130122 0.000178502 14 6 0.000252038 -0.000197583 -0.000004725 15 1 0.000254864 0.000130428 0.000178656 16 1 -0.000214938 0.000134929 -0.000182453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254864 RMS 0.000121236 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 = 0.580009002 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845466 1.505297 0.629456 2 1 0 -0.209671 1.117639 1.413696 3 1 0 -0.874001 2.584675 0.599809 4 6 0 -0.845598 -1.505316 0.629465 5 1 0 -0.210284 -1.117708 1.414118 6 1 0 -0.873912 -2.584693 0.599570 7 6 0 -1.528149 -0.734144 -0.220658 8 6 0 -1.528298 0.734180 -0.220492 9 1 0 -2.154296 -1.184830 -0.997040 10 1 0 -2.154914 1.184915 -0.996465 11 6 0 2.265640 0.663679 -0.423232 12 1 0 3.056620 1.262080 0.006802 13 1 0 1.468718 1.257005 -0.853966 14 6 0 2.265662 -0.663694 -0.423078 15 1 0 1.468757 -1.257145 -0.853670 16 1 0 3.056661 -1.261969 0.007094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 H 1.080162 1.804422 0.000000 4 C 3.010613 2.810572 4.090197 0.000000 5 H 2.810571 2.235348 3.848541 1.081455 0.000000 6 H 4.090198 3.848543 5.169368 1.080162 1.804421 7 C 2.490752 2.799750 3.480753 1.335399 2.134569 8 C 1.335399 2.134569 2.127283 2.490752 2.799750 9 H 3.405188 3.859349 4.289318 2.112088 3.097962 10 H 2.112088 3.097963 2.479548 3.405187 3.859349 11 C 3.390495 3.115693 3.820233 3.936053 3.560814 12 H 3.958930 3.559335 4.189354 4.824261 4.279789 13 H 2.760007 2.824659 3.060147 3.897056 3.688159 14 C 3.935920 3.560078 4.632027 3.390592 3.116364 15 H 3.896970 3.687501 4.728710 2.759985 2.825152 16 H 4.824074 4.279017 5.531553 3.959064 3.559980 6 7 8 9 10 6 H 0.000000 7 C 2.127283 0.000000 8 C 3.480753 1.468324 0.000000 9 H 2.479549 1.094507 2.162752 0.000000 10 H 4.289317 2.162752 1.094507 2.369745 0.000000 11 C 4.631936 4.048182 3.800005 4.825150 4.487938 12 H 5.531557 5.005672 4.620802 5.843689 5.307785 13 H 4.728565 3.653350 3.107530 4.371414 3.627150 14 C 3.820075 3.799860 4.048360 4.487431 4.825725 15 H 3.059802 3.107359 3.653577 3.626609 4.372075 16 H 4.189276 4.620709 5.005822 5.307382 5.844218 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327373 2.125797 2.123645 0.000000 15 H 2.123645 3.099712 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183396 1.9914634 1.4984997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1424055307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.714174026909E-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 -0.000103375 -0.000000110 -0.000017754 2 1 -0.000004474 0.000000102 -0.000004909 3 1 -0.000008868 0.000000011 -0.000001376 4 6 -0.000103836 0.000000069 -0.000017445 5 1 -0.000004712 -0.000000108 -0.000004713 6 1 -0.000008805 -0.000000014 -0.000001439 7 6 -0.000162361 -0.000000125 0.000029835 8 6 -0.000163169 0.000000127 0.000030543 9 1 -0.000017936 -0.000000005 0.000006012 10 1 -0.000018200 0.000000007 0.000006239 11 6 0.000254988 0.000001075 -0.000010549 12 1 0.000040573 -0.000000838 -0.000040267 13 1 0.000002445 -0.000000833 0.000038117 14 6 0.000254780 -0.000001036 -0.000010244 15 1 0.000002411 0.000000850 0.000038168 16 1 0.000040539 0.000000828 -0.000040218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254988 RMS 0.000067311 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 = 0.0004673770 Magnitude of analytic gradient = 0.0004663428 Magnitude of difference = 0.0000056007 Angle between gradients (degrees)= 0.6755 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 = 0.860330779 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23254 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853019 1.505283 0.628390 2 1 0 -0.213723 1.117696 1.409830 3 1 0 -0.881730 2.584676 0.598865 4 6 0 -0.853194 -1.505306 0.628427 5 1 0 -0.214599 -1.117773 1.410464 6 1 0 -0.881575 -2.584698 0.598557 7 6 0 -1.539721 -0.734150 -0.218503 8 6 0 -1.539944 0.734185 -0.218271 9 1 0 -2.169355 -1.184844 -0.992082 10 1 0 -2.170264 1.184932 -0.991263 11 6 0 2.284011 0.663677 -0.424230 12 1 0 3.090501 1.262078 -0.022551 13 1 0 1.471710 1.256968 -0.826813 14 6 0 2.284012 -0.663688 -0.424047 15 1 0 1.471710 -1.257092 -0.826461 16 1 0 3.090505 -1.261974 -0.022204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080178 1.804419 0.000000 4 C 3.010589 2.810632 4.090188 0.000000 5 H 2.810630 2.235469 3.848621 1.081465 0.000000 6 H 4.090189 3.848624 5.169374 1.080178 1.804416 7 C 2.490752 2.799834 3.480753 1.335399 2.134630 8 C 1.335399 2.134633 2.127269 2.490752 2.799833 9 H 3.405210 3.859453 4.289332 2.112114 3.098032 10 H 2.112116 3.098035 2.479538 3.405209 3.859452 11 C 3.414274 3.131866 3.841728 3.956593 3.575293 12 H 4.004276 3.604228 4.232499 4.861576 4.317512 13 H 2.753842 2.804043 3.055167 3.892693 3.672661 14 C 3.956391 3.574230 4.649746 3.414394 3.132840 15 H 3.892515 3.671689 4.725401 2.753813 2.804796 16 H 4.861313 4.316419 5.564269 4.004409 3.605142 6 7 8 9 10 6 H 0.000000 7 C 2.127269 0.000000 8 C 3.480754 1.468335 0.000000 9 H 2.479537 1.094528 2.162780 0.000000 10 H 4.289331 2.162780 1.094529 2.369777 0.000000 11 C 4.649620 4.076416 3.830146 4.855096 4.520376 12 H 5.564247 5.046016 4.664547 5.881625 5.349767 13 H 4.725254 3.661053 3.116679 4.387154 3.646397 14 C 3.841476 3.829902 4.076645 4.519597 4.855894 15 H 3.054695 3.116376 3.661303 3.645546 4.388008 16 H 4.232300 4.664346 5.046202 5.349088 5.882356 11 12 13 14 15 11 C 0.000000 12 H 1.081599 0.000000 13 H 1.083466 1.807581 0.000000 14 C 1.327365 2.126076 2.123905 0.000000 15 H 2.123906 3.100480 2.514060 1.083467 0.000000 16 H 2.126074 2.524052 3.100477 1.081598 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259082 1.9636161 1.4817047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9580595445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.713772550885E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.000098491 -0.000006796 -0.000018027 2 1 -0.000007984 0.000000721 -0.000007434 3 1 -0.000007987 -0.000000465 -0.000001088 4 6 -0.000098970 0.000006297 -0.000017352 5 1 -0.000007949 -0.000000591 -0.000006712 6 1 -0.000007937 0.000000429 -0.000001220 7 6 -0.000135630 -0.000005188 0.000028994 8 6 -0.000136549 0.000005698 0.000030296 9 1 -0.000011871 0.000000891 0.000008462 10 1 -0.000011873 -0.000001083 0.000009241 11 6 0.000227202 0.000183178 -0.000009028 12 1 -0.000207562 -0.000125229 -0.000158369 13 1 0.000243017 -0.000120604 0.000154429 14 6 0.000226537 -0.000183120 -0.000008720 15 1 0.000243324 0.000121083 0.000154679 16 1 -0.000207277 0.000124780 -0.000158150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243324 RMS 0.000111120 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 = 0.575339159 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852945 1.505288 0.628428 2 1 0 -0.213937 1.117707 1.410097 3 1 0 -0.881629 2.584681 0.598872 4 6 0 -0.853118 -1.505311 0.628465 5 1 0 -0.214803 -1.117784 1.410724 6 1 0 -0.881476 -2.584704 0.598566 7 6 0 -1.539383 -0.734150 -0.218661 8 6 0 -1.539603 0.734185 -0.218432 9 1 0 -2.168765 -1.184843 -0.992436 10 1 0 -2.169663 1.184932 -0.991625 11 6 0 2.283619 0.663678 -0.424116 12 1 0 3.090646 1.262069 -0.024969 13 1 0 1.470800 1.256969 -0.824214 14 6 0 2.283621 -0.663688 -0.423934 15 1 0 1.470800 -1.257091 -0.823861 16 1 0 3.090650 -1.261967 -0.024622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804415 0.000000 4 C 3.010599 2.810645 4.090199 0.000000 5 H 2.810644 2.235491 3.848637 1.081459 0.000000 6 H 4.090200 3.848641 5.169385 1.080179 1.804413 7 C 2.490751 2.799827 3.480753 1.335392 2.134616 8 C 1.335391 2.134616 2.127263 2.490750 2.799827 9 H 3.405201 3.859438 4.289324 2.112095 3.098007 10 H 2.112095 3.098008 2.479518 3.405200 3.859437 11 C 3.413824 3.131816 3.841296 3.956205 3.575242 12 H 4.004746 3.605624 4.232901 4.861959 4.318670 13 H 2.751658 2.801764 3.053181 3.891152 3.670920 14 C 3.956004 3.574190 4.649392 3.413943 3.132778 15 H 3.890973 3.669955 4.724119 2.751628 2.802505 16 H 4.861699 4.317588 5.564571 4.004878 3.606526 6 7 8 9 10 6 H 0.000000 7 C 2.127264 0.000000 8 C 3.480753 1.468335 0.000000 9 H 2.479518 1.094521 2.162776 0.000000 10 H 4.289322 2.162776 1.094521 2.369775 0.000000 11 C 4.649267 4.075718 3.829400 4.854250 4.519457 12 H 5.564549 5.045748 4.664257 5.880883 5.348946 13 H 4.723976 3.659569 3.114932 4.386021 3.645022 14 C 3.841047 3.829159 4.075944 4.518688 4.855039 15 H 3.052713 3.114632 3.659815 3.644183 4.386865 16 H 4.232703 4.664059 5.045932 5.348277 5.881607 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125794 2.123635 0.000000 15 H 2.123634 3.099725 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260285 1.9642652 1.4820550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9673683693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.713765303405E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098691 -0.000000152 -0.000009366 2 1 -0.000005365 0.000000082 -0.000003185 3 1 -0.000008431 0.000000005 -0.000000706 4 6 -0.000099350 0.000000079 -0.000008940 5 1 -0.000005701 -0.000000093 -0.000002910 6 1 -0.000008345 -0.000000010 -0.000000796 7 6 -0.000139915 -0.000000103 0.000024110 8 6 -0.000141047 0.000000103 0.000025113 9 1 -0.000014654 -0.000000007 0.000004415 10 1 -0.000015025 0.000000011 0.000004735 11 6 0.000229747 0.000001067 -0.000013904 12 1 0.000034306 -0.000000804 -0.000035711 13 1 0.000004426 -0.000000775 0.000033064 14 6 0.000229419 -0.000000994 -0.000013428 15 1 0.000004372 0.000000802 0.000033144 16 1 0.000034254 0.000000791 -0.000035635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229747 RMS 0.000060223 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 = 0.0004180295 Magnitude of analytic gradient = 0.0004172360 Magnitude of difference = 0.0000051526 Angle between gradients (degrees)= 0.6985 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 = 0.867779456 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49369 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335698 1.405336 0.509439 2 1 0 -0.051014 1.044135 1.493610 3 1 0 -0.233892 2.477388 0.401548 4 6 0 -0.335744 -1.405336 0.509381 5 1 0 -0.051142 -1.044210 1.493590 6 1 0 -0.233914 -2.477382 0.401444 7 6 0 -1.235360 -0.699719 -0.283064 8 6 0 -1.235337 0.699735 -0.283042 9 1 0 -1.825044 -1.225496 -1.033283 10 1 0 -1.825005 1.225553 -1.033241 11 6 0 1.466876 0.698167 -0.243291 12 1 0 2.020827 1.244417 0.510568 13 1 0 1.329493 1.240350 -1.171625 14 6 0 1.466905 -0.698180 -0.243185 15 1 0 1.329876 -1.240497 -1.171485 16 1 0 2.020711 -1.244287 0.510872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086325 0.000000 3 H 1.082267 1.811148 0.000000 4 C 2.810672 2.655124 3.885556 0.000000 5 H 2.655147 2.088346 3.691560 1.086314 0.000000 6 H 3.885553 3.691525 4.954770 1.082267 1.811124 7 C 2.422542 2.756859 3.400830 1.391105 2.162764 8 C 1.391133 2.162805 2.152117 2.422503 2.756825 9 H 3.394027 3.831917 4.278067 2.151782 3.092682 10 H 2.151794 3.092722 2.481401 3.393988 3.831878 11 C 2.077489 2.332490 2.544418 2.870658 2.890850 12 H 2.362012 2.301957 2.572132 3.546071 3.239939 13 H 2.371931 3.007952 2.539549 3.549429 3.772100 14 C 2.870645 2.890709 3.659594 2.077491 2.332507 15 H 3.549658 3.772152 4.329258 2.372082 3.008050 16 H 3.545866 3.239552 4.352707 2.361953 2.301813 6 7 8 9 10 6 H 0.000000 7 C 2.152099 0.000000 8 C 3.400799 1.399453 0.000000 9 H 2.481401 1.089494 2.148750 0.000000 10 H 4.278038 2.148747 1.089491 2.451049 0.000000 11 C 3.659573 3.042654 2.702506 3.893751 3.426169 12 H 4.352878 3.874567 3.395453 4.824382 4.144167 13 H 4.329008 3.336447 2.767706 4.006324 3.157566 14 C 2.544384 2.702559 3.042674 3.426258 3.893791 15 H 2.539572 2.768062 3.336787 3.157981 4.006717 16 H 2.572126 3.395422 3.874451 4.144225 4.824306 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.083808 1.818717 0.000000 14 C 1.396347 2.156074 2.153783 0.000000 15 H 2.153771 3.079206 2.480847 1.083801 0.000000 16 H 2.156066 2.488704 3.079285 1.083298 1.818679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151615 3.9045347 2.4736658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644412836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.002118 0.000000 0.000310 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) = 0.111544571760 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015841480 -0.003671897 -0.003222617 2 1 -0.001143052 0.000426658 0.000472393 3 1 0.000248783 -0.000200443 -0.000167056 4 6 0.015857295 0.003651023 -0.003211261 5 1 -0.001137623 -0.000423026 0.000477520 6 1 0.000248139 0.000198378 -0.000167588 7 6 -0.002139486 0.005774160 -0.002644336 8 6 -0.002128105 -0.005756458 -0.002626207 9 1 -0.000446887 -0.000180261 0.000572492 10 1 -0.000447755 0.000181100 0.000572951 11 6 -0.014032490 0.008212680 0.005676538 12 1 0.000798760 -0.000329445 -0.000479949 13 1 0.000857378 -0.000318095 -0.000226208 14 6 -0.014025760 -0.008207963 0.005675591 15 1 0.000841579 0.000315073 -0.000224585 16 1 0.000807746 0.000328515 -0.000477681 ------------------------------------------------------------------- Cartesian Forces: Max 0.015857295 RMS 0.005084251 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 = 0.000022853 at pt 42 Maximum DWI gradient std dev = 0.031167591 at pt 30 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318419 1.401328 0.505641 2 1 0 -0.065699 1.049207 1.502153 3 1 0 -0.231098 2.475171 0.399456 4 6 0 -0.318458 -1.401338 0.505591 5 1 0 -0.065793 -1.049271 1.502136 6 1 0 -0.231128 -2.475175 0.399353 7 6 0 -1.237627 -0.693519 -0.285882 8 6 0 -1.237604 0.693544 -0.285852 9 1 0 -1.831477 -1.228269 -1.025906 10 1 0 -1.831444 1.228335 -1.025856 11 6 0 1.451445 0.706852 -0.237021 12 1 0 2.032705 1.241051 0.505199 13 1 0 1.340882 1.237059 -1.176068 14 6 0 1.451479 -0.706864 -0.236914 15 1 0 1.341129 -1.237221 -1.175897 16 1 0 2.032652 -1.240913 0.505486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086689 0.000000 3 H 1.082608 1.810158 0.000000 4 C 2.802666 2.657479 3.878946 0.000000 5 H 2.657490 2.098478 3.696609 1.086689 0.000000 6 H 3.878942 3.696594 4.950346 1.082608 1.810157 7 C 2.420710 2.758184 3.394611 1.404389 2.167201 8 C 1.404393 2.167215 2.157984 2.420691 2.758160 9 H 3.398494 3.833530 4.278824 2.159783 3.088799 10 H 2.159781 3.088814 2.479359 3.398476 3.833504 11 C 2.041142 2.333166 2.522500 2.851051 2.900111 12 H 2.356581 2.331099 2.580511 3.536975 3.262384 13 H 2.368208 3.030945 2.546825 3.541543 3.791941 14 C 2.851035 2.899995 3.655322 2.041148 2.333163 15 H 3.541696 3.791949 4.328451 2.368241 3.030943 16 H 3.536803 3.262066 4.352596 2.356577 2.330989 6 7 8 9 10 6 H 0.000000 7 C 2.157982 0.000000 8 C 3.394597 1.387064 0.000000 9 H 2.479367 1.089151 2.143299 0.000000 10 H 4.278811 2.143293 1.089152 2.456603 0.000000 11 C 3.655314 3.032249 2.689525 3.891607 3.416367 12 H 4.352756 3.881166 3.408878 4.834639 4.156434 13 H 4.328262 3.341897 2.781453 4.020479 3.175892 14 C 2.522484 2.689585 3.032277 3.416456 3.891659 15 H 2.546750 2.781677 3.342140 3.176163 4.020784 16 H 2.580575 3.408905 3.881098 4.156540 4.834608 11 12 13 14 15 11 C 0.000000 12 H 1.083570 0.000000 13 H 1.084045 1.818047 0.000000 14 C 1.413716 2.164008 2.161731 0.000000 15 H 2.161730 3.073467 2.474280 1.084041 0.000000 16 H 2.164003 2.481964 3.073519 1.083573 1.818040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261313 3.9382974 2.4887010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406897123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000200 0.000000 0.000170 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) = 0.107281175624 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.58D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032942098 -0.007857662 -0.007438030 2 1 -0.002350589 0.000871382 0.001118261 3 1 0.000484835 -0.000405982 -0.000356986 4 6 0.032945014 0.007852649 -0.007433076 5 1 -0.002349164 -0.000871248 0.001118177 6 1 0.000484370 0.000405614 -0.000356746 7 6 -0.004027744 0.010468713 -0.005181927 8 6 -0.004030747 -0.010464572 -0.005180289 9 1 -0.001046623 -0.000452851 0.001258294 10 1 -0.001046933 0.000453287 0.001258604 11 6 -0.029525752 0.016290764 0.012098990 12 1 0.001763108 -0.000648632 -0.000960518 13 1 0.001761186 -0.000636379 -0.000541418 14 6 -0.029523670 -0.016289531 0.012099808 15 1 0.001755608 0.000635432 -0.000541199 16 1 0.001765004 0.000649017 -0.000961944 ------------------------------------------------------------------- Cartesian Forces: Max 0.032945014 RMS 0.010522912 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 = 0.000013506 at pt 17 Maximum DWI gradient std dev = 0.010513955 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301043 1.397236 0.501611 2 1 0 -0.080175 1.054526 1.509673 3 1 0 -0.228097 2.472836 0.397240 4 6 0 -0.301081 -1.397248 0.501563 5 1 0 -0.080262 -1.054590 1.509655 6 1 0 -0.228129 -2.472842 0.397138 7 6 0 -1.239723 -0.688162 -0.288612 8 6 0 -1.239701 0.688189 -0.288583 9 1 0 -1.838430 -1.231332 -1.017865 10 1 0 -1.838398 1.231401 -1.017814 11 6 0 1.435842 0.715376 -0.230589 12 1 0 2.044110 1.237164 0.499548 13 1 0 1.351749 1.233215 -1.179866 14 6 0 1.435876 -0.715388 -0.230482 15 1 0 1.351973 -1.233379 -1.179691 16 1 0 2.044065 -1.237026 0.499830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087393 0.000000 3 H 1.083111 1.808588 0.000000 4 C 2.794483 2.660128 3.872177 0.000000 5 H 2.660140 2.109116 3.701629 1.087394 0.000000 6 H 3.872174 3.701615 4.945678 1.083111 1.808590 7 C 2.419598 2.759592 3.389054 1.417120 2.170803 8 C 1.417121 2.170813 2.163021 2.419583 2.759572 9 H 3.403195 3.834718 4.279785 2.167863 3.083950 10 H 2.167859 3.083963 2.477218 3.403181 3.834696 11 C 2.004449 2.332776 2.500305 2.831276 2.908573 12 H 2.350610 2.359300 2.588489 3.527045 3.284115 13 H 2.363469 3.052205 2.553397 3.532476 3.810280 14 C 2.831259 2.908462 3.650701 2.004456 2.332769 15 H 3.532615 3.810281 4.326588 2.363484 3.052187 16 H 3.526878 3.283808 4.351589 2.350614 2.359194 6 7 8 9 10 6 H 0.000000 7 C 2.163021 0.000000 8 C 3.389042 1.376351 0.000000 9 H 2.477226 1.088712 2.138899 0.000000 10 H 4.279775 2.138894 1.088713 2.462733 0.000000 11 C 3.650695 3.021909 2.676310 3.889773 3.406854 12 H 4.351747 3.887369 3.421395 4.844598 4.168488 13 H 4.326410 3.346902 2.794111 4.034536 3.194261 14 C 2.500293 2.676369 3.021940 3.406942 3.889827 15 H 2.553309 2.794311 3.347129 3.194505 4.034825 16 H 2.588562 3.421426 3.887309 4.168597 4.844574 11 12 13 14 15 11 C 0.000000 12 H 1.084137 0.000000 13 H 1.084599 1.816538 0.000000 14 C 1.430764 2.171486 2.169207 0.000000 15 H 2.169210 3.066346 2.466594 1.084597 0.000000 16 H 2.171479 2.474190 3.066394 1.084138 1.816534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373646 3.9731511 2.5035910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270861992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000155 0.000000 0.000166 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) = 0.100355031586 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046296844 -0.011424335 -0.011360011 2 1 -0.003169384 0.001235593 0.001418373 3 1 0.000727637 -0.000571424 -0.000529941 4 6 0.046298461 0.011421327 -0.011355026 5 1 -0.003168635 -0.001235796 0.001418146 6 1 0.000727247 0.000571136 -0.000529678 7 6 -0.004966048 0.012415236 -0.006891595 8 6 -0.004970210 -0.012412727 -0.006891792 9 1 -0.001589966 -0.000715329 0.001901114 10 1 -0.001590257 0.000715589 0.001901259 11 6 -0.041986234 0.021955752 0.017462942 12 1 0.002373386 -0.000980034 -0.001338174 13 1 0.002315988 -0.000963843 -0.000664274 14 6 -0.041986050 -0.021954781 0.017461305 15 1 0.002312823 0.000963920 -0.000663776 16 1 0.002374398 0.000979716 -0.001338874 ------------------------------------------------------------------- Cartesian Forces: Max 0.046298461 RMS 0.014741541 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006493054 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283573 1.392865 0.497128 2 1 0 -0.093917 1.059948 1.515932 3 1 0 -0.224597 2.470278 0.394746 4 6 0 -0.283610 -1.392878 0.497082 5 1 0 -0.094002 -1.060013 1.515913 6 1 0 -0.224630 -2.470285 0.394646 7 6 0 -1.241463 -0.683815 -0.291139 8 6 0 -1.241443 0.683842 -0.291109 9 1 0 -1.845827 -1.234730 -1.009072 10 1 0 -1.845797 1.234799 -1.009020 11 6 0 1.419885 0.723446 -0.223906 12 1 0 2.054554 1.232743 0.493819 13 1 0 1.361661 1.228844 -1.182808 14 6 0 1.419919 -0.723458 -0.223801 15 1 0 1.361874 -1.229007 -1.182632 16 1 0 2.054512 -1.232607 0.494098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088469 0.000000 3 H 1.083873 1.806424 0.000000 4 C 2.785742 2.662779 3.864961 0.000000 5 H 2.662793 2.119961 3.706349 1.088470 0.000000 6 H 3.864959 3.706335 4.940563 1.083872 1.806425 7 C 2.418991 2.760992 3.384192 1.428826 2.173391 8 C 1.428827 2.173401 2.166962 2.418978 2.760975 9 H 3.407863 3.835412 4.280909 2.175783 3.078143 10 H 2.175778 3.078155 2.474926 3.407852 3.835393 11 C 1.967175 2.330637 2.477594 2.810791 2.915399 12 H 2.343605 2.385477 2.595349 3.515808 3.304194 13 H 2.357091 3.070901 2.558525 3.521700 3.826345 14 C 2.810773 2.915289 3.645132 1.967182 2.330628 15 H 3.521832 3.826342 4.323161 2.357098 3.070876 16 H 3.515644 3.303892 4.349203 2.343611 2.385374 6 7 8 9 10 6 H 0.000000 7 C 2.166962 0.000000 8 C 3.384182 1.367657 0.000000 9 H 2.474934 1.088206 2.135807 0.000000 10 H 4.280901 2.135803 1.088206 2.469530 0.000000 11 C 3.645128 3.011258 2.662471 3.887906 3.397435 12 H 4.349360 3.892696 3.432346 4.853873 4.179865 13 H 4.322990 3.351059 2.805050 4.048131 3.212168 14 C 2.477584 2.662529 3.011291 3.397521 3.887961 15 H 2.558432 2.805238 3.351278 3.212399 4.048412 16 H 2.595425 3.432379 3.892641 4.179973 4.853851 11 12 13 14 15 11 C 0.000000 12 H 1.085043 0.000000 13 H 1.085500 1.814165 0.000000 14 C 1.446904 2.178179 2.175908 0.000000 15 H 2.175912 3.057860 2.457851 1.085498 0.000000 16 H 2.178171 2.465350 3.057908 1.085044 1.814163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500326 4.0104319 2.5189497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4347844037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000109 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) = 0.915769023486E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.50D-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=6.24D-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=7.84D-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 0.054823075 -0.014242356 -0.014776837 2 1 -0.003500463 0.001457769 0.001366820 3 1 0.000999670 -0.000719786 -0.000699349 4 6 0.054824458 0.014240091 -0.014771372 5 1 -0.003500039 -0.001458063 0.001366676 6 1 0.000999341 0.000719557 -0.000699100 7 6 -0.004789748 0.011843301 -0.007532688 8 6 -0.004794001 -0.011841358 -0.007533369 9 1 -0.001979307 -0.000927565 0.002431198 10 1 -0.001979593 0.000927689 0.002431259 11 6 -0.050529617 0.024476819 0.021346600 12 1 0.002529902 -0.001272522 -0.001560915 13 1 0.002449173 -0.001252114 -0.000575745 14 6 -0.050530397 -0.024475880 0.021343722 15 1 0.002447210 0.001252532 -0.000575559 16 1 0.002530335 0.001271885 -0.001561342 ------------------------------------------------------------------- Cartesian Forces: Max 0.054824458 RMS 0.017442718 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 = 0.000018814 at pt 45 Maximum DWI gradient std dev = 0.004526399 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266061 1.388209 0.492171 2 1 0 -0.106619 1.065356 1.520811 3 1 0 -0.220459 2.467479 0.391912 4 6 0 -0.266098 -1.388222 0.492126 5 1 0 -0.106702 -1.065423 1.520791 6 1 0 -0.220493 -2.467487 0.391813 7 6 0 -1.242817 -0.680396 -0.293443 8 6 0 -1.242798 0.680424 -0.293413 9 1 0 -1.853542 -1.238428 -0.999535 10 1 0 -1.853512 1.238498 -0.999484 11 6 0 1.403595 0.730989 -0.216976 12 1 0 2.063724 1.227838 0.488163 13 1 0 1.370340 1.223997 -1.184801 14 6 0 1.403630 -0.731000 -0.216871 15 1 0 1.370547 -1.224157 -1.184624 16 1 0 2.063683 -1.227705 0.488441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089842 0.000000 3 H 1.084876 1.803696 0.000000 4 C 2.776431 2.665272 3.857274 0.000000 5 H 2.665288 2.130779 3.710620 1.089843 0.000000 6 H 3.857271 3.710605 4.934966 1.084876 1.803698 7 C 2.418753 2.762266 3.379948 1.439484 2.174959 8 C 1.439485 2.174968 2.169888 2.418742 2.762251 9 H 3.412404 3.835532 4.282153 2.183453 3.071388 10 H 2.183448 3.071400 2.472497 3.412395 3.835515 11 C 1.929399 2.326468 2.454322 2.789580 2.920262 12 H 2.335302 2.408973 2.600666 3.503121 3.322065 13 H 2.348831 3.086569 2.561818 3.509088 3.839703 14 C 2.789562 2.920152 3.638482 1.929406 2.326459 15 H 3.509214 3.839697 4.317980 2.348833 3.086541 16 H 3.502960 3.321766 4.345228 2.335308 2.408871 6 7 8 9 10 6 H 0.000000 7 C 2.169888 0.000000 8 C 3.379939 1.360820 0.000000 9 H 2.472505 1.087636 2.133919 0.000000 10 H 4.282147 2.133916 1.087637 2.476926 0.000000 11 C 3.638480 3.000225 2.647980 3.885865 3.388013 12 H 4.345384 3.896855 3.441455 4.862169 4.190220 13 H 4.317814 3.354075 2.813988 4.060945 3.229206 14 C 2.454314 2.648037 3.000259 3.388098 3.885920 15 H 2.561725 2.814170 3.354290 3.229429 4.061220 16 H 2.600742 3.441487 3.896803 4.190327 4.862149 11 12 13 14 15 11 C 0.000000 12 H 1.086209 0.000000 13 H 1.086668 1.810967 0.000000 14 C 1.461989 2.183998 2.181745 0.000000 15 H 2.181750 3.048113 2.448154 1.086667 0.000000 16 H 2.183990 2.455543 3.048164 1.086210 1.810966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644914 4.0504446 2.5349317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674530305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000062 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) = 0.816973828257E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=3.24D-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=3.91D-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 0.059526277 -0.016334053 -0.017617386 2 1 -0.003461057 0.001556456 0.001102929 3 1 0.001280649 -0.000844210 -0.000861819 4 6 0.059527637 0.016332304 -0.017611564 5 1 -0.003460840 -0.001556780 0.001102855 6 1 0.001280373 0.000844031 -0.000861577 7 6 -0.003902351 0.010024377 -0.007434625 8 6 -0.003906527 -0.010022795 -0.007435499 9 1 -0.002222648 -0.001085437 0.002847692 10 1 -0.002222936 0.001085457 0.002847705 11 6 -0.055851245 0.024721017 0.023966579 12 1 0.002358586 -0.001499962 -0.001639783 13 1 0.002274694 -0.001477185 -0.000364046 14 6 -0.055852739 -0.024720154 0.023962742 15 1 0.002273443 0.001477819 -0.000364116 16 1 0.002358682 0.001499116 -0.001640088 ------------------------------------------------------------------- Cartesian Forces: Max 0.059527637 RMS 0.018981663 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 = 0.000013991 at pt 45 Maximum DWI gradient std dev = 0.003301181 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248562 1.383296 0.486748 2 1 0 -0.118063 1.070662 1.524286 3 1 0 -0.215602 2.464447 0.388692 4 6 0 -0.248598 -1.383310 0.486705 5 1 0 -0.118146 -1.070729 1.524266 6 1 0 -0.215637 -2.464456 0.388594 7 6 0 -1.243780 -0.677768 -0.295523 8 6 0 -1.243762 0.677796 -0.295494 9 1 0 -1.861467 -1.242384 -0.989257 10 1 0 -1.861439 1.242453 -0.989205 11 6 0 1.387023 0.737973 -0.209815 12 1 0 2.071424 1.222522 0.482725 13 1 0 1.377599 1.218737 -1.185829 14 6 0 1.387057 -0.737984 -0.209711 15 1 0 1.377804 -1.218895 -1.185654 16 1 0 2.071383 -1.222392 0.483002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091446 0.000000 3 H 1.086089 1.800478 0.000000 4 C 2.766606 2.667507 3.849147 0.000000 5 H 2.667525 2.141392 3.714364 1.091447 0.000000 6 H 3.849144 3.714347 4.928903 1.086089 1.800480 7 C 2.418759 2.763323 3.376214 1.449157 2.175569 8 C 1.449157 2.175578 2.171945 2.418749 2.763310 9 H 3.416760 3.835041 4.283482 2.190815 3.063728 10 H 2.190810 3.063741 2.469949 3.416753 3.835025 11 C 1.891237 2.320144 2.430500 2.767714 2.923008 12 H 2.325554 2.429355 2.604171 3.488966 3.337369 13 H 2.338588 3.098977 2.563045 3.494645 3.850133 14 C 2.767695 2.922898 3.630725 1.891245 2.320136 15 H 3.494766 3.850125 4.310976 2.338590 3.098949 16 H 3.488806 3.337071 4.339583 2.325559 2.429253 6 7 8 9 10 6 H 0.000000 7 C 2.171945 0.000000 8 C 3.376206 1.355565 0.000000 9 H 2.469957 1.087012 2.133063 0.000000 10 H 4.283476 2.133061 1.087013 2.484837 0.000000 11 C 3.630725 2.988778 2.632868 3.883559 3.378528 12 H 4.339737 3.899660 3.448596 4.869304 4.199332 13 H 4.310814 3.355743 2.820789 4.072752 3.245087 14 C 2.430493 2.632924 2.988813 3.378612 3.883615 15 H 2.562953 2.820967 3.355955 3.245304 4.073024 16 H 2.604246 3.448626 3.899611 4.199436 4.869286 11 12 13 14 15 11 C 0.000000 12 H 1.087568 0.000000 13 H 1.088038 1.807064 0.000000 14 C 1.475957 2.188929 2.186700 0.000000 15 H 2.186705 3.037287 2.437633 1.088037 0.000000 16 H 2.188921 2.444914 3.037342 1.087568 1.807063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809205 4.0932869 2.5516028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7268120469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.712521374817E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=3.23D-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 0.061473601 -0.017713460 -0.019828634 2 1 -0.003185700 0.001566497 0.000745360 3 1 0.001544936 -0.000936130 -0.001011031 4 6 0.061475015 0.017712139 -0.019822628 5 1 -0.003185613 -0.001566817 0.000745340 6 1 0.001544709 0.000935989 -0.001010797 7 6 -0.002698017 0.007923201 -0.006937959 8 6 -0.002702049 -0.007921899 -0.006938906 9 1 -0.002350166 -0.001192640 0.003167696 10 1 -0.002350464 0.001192581 0.003167678 11 6 -0.058695367 0.023610995 0.025576605 12 1 0.001996013 -0.001656853 -0.001605250 13 1 0.001917718 -0.001635783 -0.000106876 14 6 -0.058697431 -0.023610259 0.025572048 15 1 0.001916899 0.001636566 -0.000107127 16 1 0.001995917 0.001655873 -0.001605520 ------------------------------------------------------------------- Cartesian Forces: Max 0.061475015 RMS 0.019696612 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 = 0.000010180 at pt 45 Maximum DWI gradient std dev = 0.002474023 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231123 1.378174 0.480886 2 1 0 -0.128133 1.075814 1.526412 3 1 0 -0.209998 2.461213 0.385054 4 6 0 -0.231160 -1.378188 0.480845 5 1 0 -0.128216 -1.075882 1.526392 6 1 0 -0.210034 -2.461222 0.384956 7 6 0 -1.244367 -0.675774 -0.297393 8 6 0 -1.244351 0.675803 -0.297365 9 1 0 -1.869530 -1.246557 -0.978224 10 1 0 -1.869503 1.246626 -0.978172 11 6 0 1.370225 0.744401 -0.202445 12 1 0 2.077572 1.216871 0.477629 13 1 0 1.383355 1.213128 -1.185943 14 6 0 1.370258 -0.744412 -0.202342 15 1 0 1.383557 -1.213283 -1.185769 16 1 0 2.077531 -1.216745 0.477906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093230 0.000000 3 H 1.087476 1.796867 0.000000 4 C 2.756361 2.669447 3.840654 0.000000 5 H 2.669469 2.151696 3.717578 1.093231 0.000000 6 H 3.840652 3.717560 4.922435 1.087476 1.796868 7 C 2.418902 2.764110 3.372884 1.457954 2.175333 8 C 1.457954 2.175342 2.173308 2.418894 2.764100 9 H 3.420905 3.833937 4.284873 2.197832 3.055226 10 H 2.197827 3.055239 2.467299 3.420899 3.833923 11 C 1.852815 2.311678 2.406180 2.745305 2.923633 12 H 2.314326 2.446422 2.605751 3.473411 3.349944 13 H 2.326392 3.108106 2.562133 3.478471 3.857613 14 C 2.745285 2.923523 3.621916 1.852824 2.311670 15 H 3.478588 3.857602 4.302188 2.326393 3.108078 16 H 3.473254 3.349648 4.332295 2.314330 2.446321 6 7 8 9 10 6 H 0.000000 7 C 2.173308 0.000000 8 C 3.372877 1.351577 0.000000 9 H 2.467306 1.086348 2.133047 0.000000 10 H 4.284868 2.133045 1.086349 2.493184 0.000000 11 C 3.621916 2.976912 2.617197 3.880948 3.368949 12 H 4.332448 3.901032 3.453772 4.875203 4.207095 13 H 4.302030 3.355949 2.825442 4.083437 3.259658 14 C 2.406175 2.617252 2.976948 3.369031 3.881004 15 H 2.562042 2.825617 3.356159 3.259870 4.083705 16 H 2.605824 3.453802 3.900984 4.207195 4.875186 11 12 13 14 15 11 C 0.000000 12 H 1.089068 0.000000 13 H 1.089563 1.802616 0.000000 14 C 1.488813 2.193009 2.190800 0.000000 15 H 2.190806 3.025591 2.426411 1.089561 0.000000 16 H 2.193000 2.433616 3.025649 1.089069 1.802616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993567 4.1389148 2.5689627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9130281431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.606205047325E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.061355413 -0.018397406 -0.021378290 2 1 -0.002777335 0.001518929 0.000370556 3 1 0.001771572 -0.000990390 -0.001142441 4 6 0.061356919 0.018396466 -0.021372275 5 1 -0.002777330 -0.001519228 0.000370572 6 1 0.001771390 0.000990286 -0.001142211 7 6 -0.001422179 0.006009511 -0.006255227 8 6 -0.001426040 -0.006008440 -0.006256198 9 1 -0.002389129 -0.001254486 0.003406158 10 1 -0.002389437 0.001254365 0.003406122 11 6 -0.059552668 0.021739494 0.026341762 12 1 0.001543515 -0.001746531 -0.001487493 13 1 0.001473872 -0.001733085 0.000145199 14 6 -0.059555194 -0.021738915 0.026336720 15 1 0.001473311 0.001733961 0.000144820 16 1 0.001543319 0.001745470 -0.001487774 ------------------------------------------------------------------- Cartesian Forces: Max 0.061356919 RMS 0.019787966 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= -0.0038767981 Current lowest Hessian eigenvalue = 0.0003208518 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007931 at pt 45 Maximum DWI gradient std dev = 0.001966118 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213787 1.372898 0.474618 2 1 0 -0.136796 1.080802 1.527291 3 1 0 -0.203653 2.457823 0.380966 4 6 0 -0.213823 -1.372912 0.474579 5 1 0 -0.136879 -1.080871 1.527271 6 1 0 -0.203690 -2.457832 0.380869 7 6 0 -1.244600 -0.674268 -0.299073 8 6 0 -1.244584 0.674297 -0.299045 9 1 0 -1.877691 -1.250918 -0.966396 10 1 0 -1.877665 1.250986 -0.966344 11 6 0 1.353258 0.750291 -0.194889 12 1 0 2.082174 1.210952 0.472973 13 1 0 1.387604 1.207214 -1.185230 14 6 0 1.353291 -0.750302 -0.194789 15 1 0 1.387805 -1.207366 -1.185057 16 1 0 2.082132 -1.210829 0.473248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095157 0.000000 3 H 1.089007 1.792963 0.000000 4 C 2.745810 2.671114 3.831892 0.000000 5 H 2.671137 2.161673 3.720326 1.095157 0.000000 6 H 3.831890 3.720308 4.915655 1.089007 1.792965 7 C 2.419103 2.764617 3.369869 1.465996 2.174374 8 C 1.465995 2.174383 2.174148 2.419097 2.764607 9 H 3.424837 3.832246 4.286321 2.204484 3.045934 10 H 2.204479 3.045949 2.464552 3.424832 3.832233 11 C 1.814252 2.301175 2.381438 2.722485 2.922243 12 H 2.301665 2.460153 2.605409 3.456582 3.359791 13 H 2.312358 3.114089 2.559120 3.460720 3.862259 14 C 2.722465 2.922133 3.612151 1.814260 2.301168 15 H 3.460835 3.862247 4.291711 2.312359 3.114063 16 H 3.456427 3.359497 4.323464 2.301669 2.460054 6 7 8 9 10 6 H 0.000000 7 C 2.174147 0.000000 8 C 3.369863 1.348565 0.000000 9 H 2.464558 1.085656 2.133690 0.000000 10 H 4.286317 2.133689 1.085657 2.501905 0.000000 11 C 3.612152 2.964640 2.601040 3.878027 3.359271 12 H 4.323614 3.900965 3.457069 4.879869 4.213497 13 H 4.291555 3.354660 2.828028 4.092976 3.272890 14 C 2.381434 2.601094 2.964676 3.359351 3.878083 15 H 2.559032 2.828199 3.354869 3.273098 4.093241 16 H 2.605481 3.457097 3.900920 4.213595 4.879852 11 12 13 14 15 11 C 0.000000 12 H 1.090672 0.000000 13 H 1.091207 1.797798 0.000000 14 C 1.500593 2.196291 2.194088 0.000000 15 H 2.194094 3.013217 2.414580 1.091206 0.000000 16 H 2.196283 2.421781 3.013279 1.090673 1.797798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197366 4.1872063 2.5869655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1252799385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000162 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) = 0.500974463831E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=9.32D-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 0.059544631 -0.018398035 -0.022239883 2 1 -0.002308335 0.001437978 0.000024150 3 1 0.001945046 -0.001003866 -0.001253066 4 6 0.059546243 0.018397447 -0.022234029 5 1 -0.002308374 -0.001438244 0.000024192 6 1 0.001944906 0.001003793 -0.001252842 7 6 -0.000209574 0.004438796 -0.005498605 8 6 -0.000213248 -0.004437926 -0.005499574 9 1 -0.002360069 -0.001275977 0.003571799 10 1 -0.002360386 0.001275808 0.003571753 11 6 -0.058689808 0.019428864 0.026345872 12 1 0.001070326 -0.001775242 -0.001312007 13 1 0.001010836 -0.001776566 0.000362225 14 6 -0.058692701 -0.019428467 0.026340577 15 1 0.001010420 0.001777491 0.000361761 16 1 0.001070087 0.001774145 -0.001312324 ------------------------------------------------------------------- Cartesian Forces: Max 0.059546243 RMS 0.019352804 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 = 0.000006793 at pt 67 Maximum DWI gradient std dev = 0.001659950 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196589 1.367530 0.467974 2 1 0 -0.144087 1.085659 1.527045 3 1 0 -0.196580 2.454332 0.376381 4 6 0 -0.196624 -1.367545 0.467936 5 1 0 -0.144170 -1.085729 1.527025 6 1 0 -0.196617 -2.454342 0.376285 7 6 0 -1.244498 -0.673125 -0.300584 8 6 0 -1.244484 0.673154 -0.300556 9 1 0 -1.885952 -1.255451 -0.953686 10 1 0 -1.885927 1.255519 -0.953635 11 6 0 1.336174 0.755666 -0.187168 12 1 0 2.085290 1.204808 0.468827 13 1 0 1.390406 1.201011 -1.183794 14 6 0 1.336206 -0.755677 -0.187069 15 1 0 1.390605 -1.201160 -1.183622 16 1 0 2.085247 -1.204689 0.469101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097196 0.000000 3 H 1.090654 1.788868 0.000000 4 C 2.735076 2.672579 3.822974 0.000000 5 H 2.672605 2.171387 3.722735 1.097197 0.000000 6 H 3.822972 3.722715 4.908674 1.090654 1.788870 7 C 2.419312 2.764860 3.367106 1.473391 2.172813 8 C 1.473391 2.172822 2.174613 2.419307 2.764853 9 H 3.428571 3.830002 4.287837 2.210748 3.035875 10 H 2.210743 3.035891 2.461705 3.428567 3.829991 11 C 1.775655 2.288797 2.356351 2.699381 2.919009 12 H 2.287673 2.470656 2.603226 3.438624 3.367021 13 H 2.296654 3.117149 2.554111 3.441563 3.864278 14 C 2.699361 2.918899 3.601537 1.775664 2.288791 15 H 3.441675 3.864264 4.279649 2.296656 3.117125 16 H 3.438472 3.366729 4.313208 2.287675 2.470557 6 7 8 9 10 6 H 0.000000 7 C 2.174612 0.000000 8 C 3.367101 1.346279 0.000000 9 H 2.461710 1.084947 2.134849 0.000000 10 H 4.287834 2.134848 1.084947 2.510970 0.000000 11 C 3.601539 2.951979 2.584465 3.874821 3.349516 12 H 4.313356 3.899502 3.458612 4.883358 4.218594 13 H 4.279497 3.351890 2.828672 4.101424 3.284859 14 C 2.356347 2.584518 2.952016 3.349593 3.874877 15 H 2.554026 2.828842 3.352097 3.285064 4.101686 16 H 2.603296 3.458638 3.899458 4.218687 4.883341 11 12 13 14 15 11 C 0.000000 12 H 1.092352 0.000000 13 H 1.092948 1.792773 0.000000 14 C 1.511344 2.198825 2.196595 0.000000 15 H 2.196601 3.000310 2.402171 1.092947 0.000000 16 H 2.198816 2.409497 3.000376 1.092353 1.792773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419425 4.2380141 2.6055394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3622701401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.399416332704E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.94D-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 0.056203209 -0.017712349 -0.022379281 2 1 -0.001828857 0.001341920 -0.000267325 3 1 0.002053795 -0.000974291 -0.001340820 4 6 0.056204934 0.017712093 -0.022373756 5 1 -0.001828915 -0.001342144 -0.000267272 6 1 0.002053693 0.000974250 -0.001340602 7 6 0.000865498 0.003215902 -0.004721177 8 6 0.000862026 -0.003215208 -0.004722126 9 1 -0.002277428 -0.001260494 0.003667363 10 1 -0.002277752 0.001260287 0.003667311 11 6 -0.056211951 0.016834019 0.025613770 12 1 0.000622971 -0.001749256 -0.001099213 13 1 0.000575762 -0.001772910 0.000527385 14 6 -0.056215122 -0.016833819 0.025608450 15 1 0.000575416 0.001773844 0.000526871 16 1 0.000622721 0.001748157 -0.001099578 ------------------------------------------------------------------- Cartesian Forces: Max 0.056215122 RMS 0.018424165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488587 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35145 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179565 1.362141 0.460975 2 1 0 -0.150084 1.090467 1.525794 3 1 0 -0.188777 2.450804 0.371215 4 6 0 -0.179600 -1.362155 0.460939 5 1 0 -0.150167 -1.090538 1.525774 6 1 0 -0.188815 -2.450814 0.371120 7 6 0 -1.244077 -0.672249 -0.301945 8 6 0 -1.244063 0.672279 -0.301917 9 1 0 -1.894361 -1.260159 -0.939941 10 1 0 -1.894337 1.260226 -0.939890 11 6 0 1.319019 0.760537 -0.179295 12 1 0 2.087014 1.198453 0.465247 13 1 0 1.391857 1.194497 -1.181740 14 6 0 1.319049 -0.760548 -0.179198 15 1 0 1.392055 -1.194643 -1.181571 16 1 0 2.086969 -1.198338 0.465520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099325 0.000000 3 H 1.092397 1.784675 0.000000 4 C 2.724296 2.673976 3.814026 0.000000 5 H 2.674004 2.181006 3.724997 1.099326 0.000000 6 H 3.814024 3.724976 4.901619 1.092397 1.784677 7 C 2.419499 2.764891 3.364560 1.480227 2.170752 8 C 1.480226 2.170761 2.174831 2.419494 2.764885 9 H 3.432134 3.827244 4.289452 2.216590 3.025018 10 H 2.216585 3.025035 2.458741 3.432132 3.827234 11 C 1.737131 2.274740 2.330990 2.676113 2.914146 12 H 2.272485 2.478109 2.599317 3.419689 3.371821 13 H 2.279470 3.117554 2.547231 3.421161 3.863918 14 C 2.676092 2.914036 3.590164 1.737139 2.274735 15 H 3.421270 3.863903 4.266083 2.279473 3.117532 16 H 3.419539 3.371531 4.301646 2.272486 2.478012 6 7 8 9 10 6 H 0.000000 7 C 2.174830 0.000000 8 C 3.364556 1.344528 0.000000 9 H 2.458745 1.084226 2.136417 0.000000 10 H 4.289449 2.136416 1.084226 2.520385 0.000000 11 C 3.590166 2.938941 2.567531 3.871383 3.339738 12 H 4.301791 3.896700 3.458537 4.885762 4.222485 13 H 4.265934 3.347675 2.827521 4.108897 3.295737 14 C 2.330987 2.567582 2.938979 3.339812 3.871438 15 H 2.547148 2.827689 3.347881 3.295938 4.109156 16 H 2.599385 3.458560 3.896658 4.222574 4.885746 11 12 13 14 15 11 C 0.000000 12 H 1.094085 0.000000 13 H 1.094771 1.787687 0.000000 14 C 1.521085 2.200628 2.198316 0.000000 15 H 2.198322 2.986953 2.389140 1.094769 0.000000 16 H 2.200620 2.396791 2.987023 1.094085 1.787688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658314 4.2911985 2.6245965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6225474194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.304049717203E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=7.64D-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 0.051357904 -0.016317333 -0.021748456 2 1 -0.001374029 0.001244505 -0.000488666 3 1 0.002088296 -0.000899448 -0.001403943 4 6 0.051359729 0.016317390 -0.021743428 5 1 -0.001374087 -0.001244684 -0.000488610 6 1 0.002088231 0.000899435 -0.001403733 7 6 0.001756037 0.002288085 -0.003942976 8 6 0.001752786 -0.002287546 -0.003943888 9 1 -0.002150816 -0.001209042 0.003689825 10 1 -0.002151142 0.001208807 0.003689772 11 6 -0.052109495 0.014014730 0.024128434 12 1 0.000233251 -0.001673006 -0.000864898 13 1 0.000201750 -0.001726237 0.000631549 14 6 -0.052112849 -0.014014736 0.024123314 15 1 0.000201425 0.001727143 0.000631014 16 1 0.000233009 0.001671936 -0.000865310 ------------------------------------------------------------------- Cartesian Forces: Max 0.052112849 RMS 0.016995487 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431148 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162760 1.356814 0.453624 2 1 0 -0.154902 1.095382 1.523645 3 1 0 -0.180211 2.447320 0.365318 4 6 0 -0.162794 -1.356829 0.453590 5 1 0 -0.154986 -1.095454 1.523626 6 1 0 -0.180248 -2.447329 0.365223 7 6 0 -1.243339 -0.671567 -0.303172 8 6 0 -1.243327 0.671597 -0.303145 9 1 0 -1.903036 -1.265068 -0.924887 10 1 0 -1.903013 1.265133 -0.924837 11 6 0 1.301836 0.764889 -0.171273 12 1 0 2.087447 1.191866 0.462289 13 1 0 1.392073 1.187601 -1.179168 14 6 0 1.301865 -0.764900 -0.171177 15 1 0 1.392270 -1.187743 -1.179001 16 1 0 2.087402 -1.191755 0.462560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101523 0.000000 3 H 1.094214 1.780477 0.000000 4 C 2.713643 2.675522 3.805213 0.000000 5 H 2.675552 2.190835 3.727406 1.101523 0.000000 6 H 3.805211 3.727383 4.894649 1.094214 1.780478 7 C 2.419654 2.764790 3.362228 1.486557 2.168267 8 C 1.486556 2.168276 2.174914 2.419651 2.764786 9 H 3.435567 3.824004 4.291221 2.221950 3.013248 10 H 2.221946 3.013265 2.455629 3.435566 3.823995 11 C 1.698797 2.259216 2.305421 2.652788 2.907901 12 H 2.256261 2.482724 2.593808 3.399927 3.374429 13 H 2.261006 3.115580 2.538584 3.399652 3.861454 14 C 2.652767 2.907790 3.578091 1.698805 2.259212 15 H 3.399758 3.861437 4.251035 2.261010 3.115559 16 H 3.399781 3.374141 4.288868 2.256260 2.482627 6 7 8 9 10 6 H 0.000000 7 C 2.174913 0.000000 8 C 3.362224 1.343164 0.000000 9 H 2.455632 1.083500 2.138328 0.000000 10 H 4.291218 2.138328 1.083500 2.530201 0.000000 11 C 3.578093 2.925529 2.550284 3.867798 3.330039 12 H 4.289010 3.892615 3.456967 4.887201 4.225312 13 H 4.250889 3.342046 2.824714 4.115579 3.305797 14 C 2.305418 2.550333 2.925567 3.330111 3.867853 15 H 2.538504 2.824880 3.342250 3.305994 4.115835 16 H 2.593873 3.456990 3.892575 4.225397 4.887186 11 12 13 14 15 11 C 0.000000 12 H 1.095853 0.000000 13 H 1.096668 1.782679 0.000000 14 C 1.529789 2.201670 2.199191 0.000000 15 H 2.199196 2.973153 2.375343 1.096666 0.000000 16 H 2.201662 2.383620 2.973228 1.095854 1.782679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912489 4.3466467 2.6440301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9046642558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.217503916349E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=2.97D-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 0.044951343 -0.014170289 -0.020285059 2 1 -0.000969116 0.001156340 -0.000630722 3 1 0.002038897 -0.000776792 -0.001440443 4 6 0.044953235 0.014170636 -0.020280693 5 1 -0.000969160 -0.001156470 -0.000630673 6 1 0.002038865 0.000776807 -0.001440244 7 6 0.002421021 0.001588856 -0.003164376 8 6 0.002418017 -0.001588457 -0.003165232 9 1 -0.001985566 -0.001119182 0.003629493 10 1 -0.001985890 0.001118931 0.003629442 11 6 -0.046290847 0.010983400 0.021843255 12 1 -0.000076072 -0.001547724 -0.000621121 13 1 -0.000086915 -0.001636564 0.000669963 14 6 -0.046294269 -0.010983613 0.021838553 15 1 -0.000087248 0.001637409 0.000669432 16 1 -0.000076294 0.001546711 -0.000621575 ------------------------------------------------------------------- Cartesian Forces: Max 0.046294269 RMS 0.015035738 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509563 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146241 1.351681 0.445897 2 1 0 -0.158690 1.100682 1.520674 3 1 0 -0.170778 2.443994 0.358398 4 6 0 -0.146275 -1.351696 0.445864 5 1 0 -0.158774 -1.100754 1.520655 6 1 0 -0.170815 -2.444003 0.358305 7 6 0 -1.242271 -0.671025 -0.304272 8 6 0 -1.242260 0.671054 -0.304245 9 1 0 -1.912210 -1.270226 -0.908047 10 1 0 -1.912189 1.270291 -0.907997 11 6 0 1.284685 0.768663 -0.163092 12 1 0 2.086688 1.184978 0.460035 13 1 0 1.391185 1.180176 -1.176166 14 6 0 1.284713 -0.768674 -0.162998 15 1 0 1.391380 -1.180315 -1.176001 16 1 0 2.086642 -1.184871 0.460304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103767 0.000000 3 H 1.096086 1.776378 0.000000 4 C 2.703377 2.677597 3.796776 0.000000 5 H 2.677630 2.201436 3.730445 1.103768 0.000000 6 H 3.796775 3.730421 4.887997 1.096086 1.776379 7 C 2.419788 2.764692 3.360144 1.492389 2.165408 8 C 1.492388 2.165417 2.174968 2.419786 2.764689 9 H 3.438926 3.820305 4.293239 2.226711 3.000309 10 H 2.226707 3.000328 2.452315 3.438925 3.820297 11 C 1.660822 2.242463 2.279706 2.629523 2.900569 12 H 2.239188 2.484710 2.586813 3.379502 3.375142 13 H 2.241468 3.111491 2.528210 3.377150 3.857183 14 C 2.629503 2.900458 3.565325 1.660829 2.242459 15 H 3.377253 3.857165 4.234422 2.241473 3.111473 16 H 3.379360 3.374857 4.274926 2.239186 2.484616 6 7 8 9 10 6 H 0.000000 7 C 2.174966 0.000000 8 C 3.360141 1.342079 0.000000 9 H 2.452317 1.082777 2.140556 0.000000 10 H 4.293237 2.140556 1.082777 2.540517 0.000000 11 C 3.565327 2.911724 2.532766 3.864216 3.320620 12 H 4.275064 3.887271 3.454003 4.887828 4.227270 13 H 4.234279 3.335001 2.820369 4.121745 3.315466 14 C 2.279703 2.532813 2.911762 3.320688 3.864270 15 H 2.528133 2.820533 3.335204 3.315659 4.121997 16 H 2.586876 3.454023 3.887233 4.227350 4.887813 11 12 13 14 15 11 C 0.000000 12 H 1.097640 0.000000 13 H 1.098637 1.777892 0.000000 14 C 1.537336 2.201837 2.199059 0.000000 15 H 2.199064 2.958830 2.360491 1.098636 0.000000 16 H 2.201829 2.369849 2.958909 1.097641 1.777893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180151 4.4042767 2.6636896 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2070919961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.142617056219E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.036888035 -0.011215887 -0.017917706 2 1 -0.000633276 0.001086123 -0.000687561 3 1 0.001893082 -0.000603637 -0.001447326 4 6 0.036889920 0.011216487 -0.017914156 5 1 -0.000633297 -0.001086202 -0.000687525 6 1 0.001893079 0.000603677 -0.001447140 7 6 0.002808006 0.001055357 -0.002370795 8 6 0.002805293 -0.001055080 -0.002371567 9 1 -0.001782313 -0.000983254 0.003466858 10 1 -0.001782627 0.000982996 0.003466813 11 6 -0.038613627 0.007746046 0.018694394 12 1 -0.000287145 -0.001369805 -0.000377453 13 1 -0.000270234 -0.001497829 0.000640644 14 6 -0.038616962 -0.007746450 0.018690315 15 1 -0.000270590 0.001498581 0.000640141 16 1 -0.000287341 0.001368877 -0.000377936 ------------------------------------------------------------------- Cartesian Forces: Max 0.038616962 RMS 0.012503049 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001815075 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13530 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130146 1.346984 0.437704 2 1 0 -0.161649 1.106938 1.516907 3 1 0 -0.160251 2.441035 0.349845 4 6 0 -0.130178 -1.346998 0.437673 5 1 0 -0.161733 -1.107011 1.516888 6 1 0 -0.160288 -2.441045 0.349752 7 6 0 -1.240831 -0.670585 -0.305227 8 6 0 -1.240821 0.670614 -0.305200 9 1 0 -1.922359 -1.275710 -0.888518 10 1 0 -1.922339 1.275773 -0.888468 11 6 0 1.267679 0.771705 -0.154716 12 1 0 2.084815 1.177657 0.458659 13 1 0 1.389355 1.171958 -1.172801 14 6 0 1.267705 -0.771716 -0.154624 15 1 0 1.389547 -1.172092 -1.172639 16 1 0 2.084768 -1.177556 0.458924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106026 0.000000 3 H 1.097986 1.772527 0.000000 4 C 2.693982 2.680959 3.789171 0.000000 5 H 2.680994 2.213949 3.735053 1.106027 0.000000 6 H 3.789169 3.735028 4.882080 1.097987 1.772528 7 C 2.419949 2.764850 3.358415 1.497660 2.162181 8 C 1.497659 2.162191 2.175111 2.419948 2.764849 9 H 3.442298 3.816174 4.295668 2.230645 2.985673 10 H 2.230641 2.985693 2.448716 3.442299 3.816167 11 C 1.623521 2.224788 2.253936 2.606498 2.892586 12 H 2.221523 2.484249 2.578427 3.358648 3.374394 13 H 2.221090 3.105539 2.516006 3.353766 3.851493 14 C 2.606478 2.892475 3.551805 1.623527 2.224785 15 H 3.353866 3.851474 4.215984 2.221095 3.105522 16 H 3.358511 3.374112 4.259837 2.221519 2.484156 6 7 8 9 10 6 H 0.000000 7 C 2.175109 0.000000 8 C 3.358413 1.341199 0.000000 9 H 2.448716 1.082074 2.143113 0.000000 10 H 4.295666 2.143113 1.082074 2.551484 0.000000 11 C 3.551808 2.897495 2.515042 3.860921 3.311902 12 H 4.259971 3.880650 3.449700 4.887877 4.228672 13 H 4.215845 3.326488 2.814587 4.127874 3.325498 14 C 2.253933 2.515087 2.897533 3.311966 3.860975 15 H 2.515931 2.814748 3.326688 3.325686 4.128122 16 H 2.578488 3.449718 3.880614 4.228747 4.887862 11 12 13 14 15 11 C 0.000000 12 H 1.099426 0.000000 13 H 1.100684 1.773516 0.000000 14 C 1.543421 2.200873 2.197579 0.000000 15 H 2.197582 2.943782 2.344050 1.100683 0.000000 16 H 2.200865 2.355213 2.943865 1.099427 1.773517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458376 4.4639978 2.6832858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5274681734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.824307293038E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.027110904 -0.007410724 -0.014585560 2 1 -0.000382153 0.001041678 -0.000655606 3 1 0.001631251 -0.000378753 -0.001419037 4 6 0.027112642 0.007411508 -0.014582951 5 1 -0.000382143 -0.001041702 -0.000655589 6 1 0.001631272 0.000378816 -0.001418867 7 6 0.002829048 0.000632768 -0.001529792 8 6 0.002826699 -0.000632598 -0.001530446 9 1 -0.001533787 -0.000784392 0.003164743 10 1 -0.001534081 0.000784142 0.003164706 11 6 -0.028941232 0.004364239 0.014624417 12 1 -0.000384138 -0.001128252 -0.000142951 13 1 -0.000327675 -0.001294149 0.000544844 14 6 -0.028944249 -0.004364791 0.014621136 15 1 -0.000328055 0.001294772 0.000544395 16 1 -0.000384302 0.001127441 -0.000143440 ------------------------------------------------------------------- Cartesian Forces: Max 0.028944249 RMS 0.009369612 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002629708 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114831 1.343327 0.428790 2 1 0 -0.164136 1.115597 1.512253 3 1 0 -0.148169 2.438949 0.338118 4 6 0 -0.114863 -1.343341 0.428761 5 1 0 -0.164219 -1.115669 1.512234 6 1 0 -0.148206 -2.438958 0.338027 7 6 0 -1.238944 -0.670224 -0.305931 8 6 0 -1.238936 0.670254 -0.305905 9 1 0 -1.934592 -1.281567 -0.864391 10 1 0 -1.934575 1.281629 -0.864341 11 6 0 1.251151 0.773652 -0.146055 12 1 0 2.081880 1.169692 0.458616 13 1 0 1.386923 1.162445 -1.169100 14 6 0 1.251175 -0.773663 -0.145965 15 1 0 1.387113 -1.162575 -1.168941 16 1 0 2.081831 -1.169597 0.458878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108235 0.000000 3 H 1.099873 1.769212 0.000000 4 C 2.686668 2.687519 3.783523 0.000000 5 H 2.687555 2.231266 3.743544 1.108236 0.000000 6 H 3.783521 3.743517 4.877907 1.099873 1.769213 7 C 2.420297 2.765893 3.357313 1.502138 2.158514 8 C 1.502137 2.158524 2.175505 2.420298 2.765894 9 H 3.445856 3.811739 4.298789 2.233265 2.968180 10 H 2.233263 2.968202 2.444698 3.445857 3.811733 11 C 1.587730 2.206796 2.228393 2.584195 2.884914 12 H 2.203765 2.481464 2.568784 3.337949 3.373121 13 H 2.200281 3.098004 2.501534 3.329787 3.845179 14 C 2.584176 2.884804 3.537426 1.587735 2.206793 15 H 3.329884 3.845158 4.195151 2.200286 3.097989 16 H 3.337816 3.372844 4.243711 2.203760 2.481373 6 7 8 9 10 6 H 0.000000 7 C 2.175502 0.000000 8 C 3.357312 1.340479 0.000000 9 H 2.444696 1.081454 2.146032 0.000000 10 H 4.298787 2.146032 1.081454 2.563196 0.000000 11 C 3.537428 2.882866 2.497354 3.858613 3.304970 12 H 4.243840 3.872686 3.444089 4.887849 4.230208 13 H 4.195015 3.316462 2.807578 4.135034 3.337579 14 C 2.228390 2.497396 2.882904 3.305029 3.858665 15 H 2.501461 2.807734 3.316659 3.337759 4.135278 16 H 2.568842 3.444105 3.872653 4.230276 4.887835 11 12 13 14 15 11 C 0.000000 12 H 1.101175 0.000000 13 H 1.102821 1.769880 0.000000 14 C 1.547315 2.198230 2.194025 0.000000 15 H 2.194027 2.927646 2.325020 1.102820 0.000000 16 H 2.198224 2.339288 2.927734 1.101176 1.769881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738587 4.5253753 2.7019684 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8584996249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = 0.399201719344E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.015834976 -0.002821541 -0.010315888 2 1 -0.000227749 0.001029481 -0.000537575 3 1 0.001219597 -0.000110159 -0.001343171 4 6 0.015836337 0.002822383 -0.010314267 5 1 -0.000227706 -0.001029452 -0.000537577 6 1 0.001219634 0.000110237 -0.001343019 7 6 0.002308504 0.000273921 -0.000577234 8 6 0.002306645 -0.000273841 -0.000577717 9 1 -0.001212379 -0.000487175 0.002648914 10 1 -0.001212633 0.000486953 0.002648889 11 6 -0.017336943 0.001117244 0.009663643 12 1 -0.000352363 -0.000800649 0.000069827 13 1 -0.000231878 -0.000991815 0.000392451 14 6 -0.017339297 -0.001117854 0.009661277 15 1 -0.000232263 0.000992267 0.000392085 16 1 -0.000352484 0.000800003 0.000069363 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339297 RMS 0.005706275 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 = 0.000008735 at pt 19 Maximum DWI gradient std dev = 0.005027050 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101767 1.342915 0.418365 2 1 0 -0.167093 1.131740 1.506279 3 1 0 -0.133999 2.439505 0.318109 4 6 0 -0.101797 -1.342927 0.418337 5 1 0 -0.167176 -1.131811 1.506260 6 1 0 -0.134036 -2.439513 0.318019 7 6 0 -1.236695 -0.669953 -0.305745 8 6 0 -1.236689 0.669983 -0.305719 9 1 0 -1.951966 -1.287151 -0.831466 10 1 0 -1.951953 1.287209 -0.831416 11 6 0 1.236797 0.773632 -0.137000 12 1 0 2.078011 1.161116 0.461554 13 1 0 1.385555 1.150966 -1.164870 14 6 0 1.236819 -0.773645 -0.136912 15 1 0 1.385739 -1.151091 -1.164717 16 1 0 2.077961 -1.161029 0.461809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110143 0.000000 3 H 1.101636 1.767228 0.000000 4 C 2.685842 2.704045 3.783897 0.000000 5 H 2.704083 2.263551 3.763922 1.110144 0.000000 6 H 3.783896 3.763894 4.879018 1.101636 1.767229 7 C 2.421577 2.770123 3.357658 1.505053 2.154193 8 C 1.505053 2.154203 2.176303 2.421579 2.770125 9 H 3.450009 3.808130 4.302847 2.233438 2.945263 10 H 2.233438 2.945287 2.440112 3.450011 3.808126 11 C 1.557006 2.190779 2.204845 2.565162 2.881346 12 H 2.187772 2.476450 2.558876 3.320190 3.374876 13 H 2.180736 3.089680 2.483668 3.307305 3.841482 14 C 2.565145 2.881238 3.522857 1.557009 2.190776 15 H 3.307399 3.841461 4.171422 2.180740 3.089666 16 H 3.320065 3.374607 4.228151 2.187766 2.476362 6 7 8 9 10 6 H 0.000000 7 C 2.176300 0.000000 8 C 3.357657 1.339937 0.000000 9 H 2.440108 1.081170 2.149048 0.000000 10 H 4.302846 2.149048 1.081169 2.574360 0.000000 11 C 3.522857 2.868899 2.481399 3.859705 3.303649 12 H 4.228271 3.863785 3.437609 4.889440 4.234179 13 H 4.171290 3.306062 2.801009 4.146640 3.356890 14 C 2.204841 2.481437 2.868937 3.303702 3.859756 15 H 2.483597 2.801159 3.306255 3.357059 4.146877 16 H 2.558930 3.437621 3.863755 4.234239 4.889427 11 12 13 14 15 11 C 0.000000 12 H 1.102747 0.000000 13 H 1.105001 1.767725 0.000000 14 C 1.547277 2.192957 2.186995 0.000000 15 H 2.186994 2.910377 2.302057 1.105000 0.000000 16 H 2.192952 2.322144 2.910469 1.102748 1.767726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973812 4.5842685 2.7155867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1568175178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000475 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165024700803E-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=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-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 0.004747837 0.001795649 -0.005683597 2 1 -0.000158235 0.001036309 -0.000374367 3 1 0.000621606 0.000132755 -0.001186633 4 6 0.004748546 -0.001794976 -0.005682810 5 1 -0.000158163 -0.001036229 -0.000374378 6 1 0.000621643 -0.000132682 -0.001186497 7 6 0.000900401 -0.000046821 0.000588435 8 6 0.000899277 0.000046828 0.000588179 9 1 -0.000729569 -0.000036314 0.001782780 10 1 -0.000729741 0.000036154 0.001782777 11 6 -0.005233556 -0.000926161 0.004410517 12 1 -0.000193516 -0.000367385 0.000235377 13 1 0.000046108 -0.000538985 0.000228228 14 6 -0.005234832 0.000925655 0.004409017 15 1 0.000045766 0.000539225 0.000227984 16 1 -0.000193572 0.000366980 0.000234988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683597 RMS 0.002181941 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 = 0.000006294 at pt 33 Maximum DWI gradient std dev = 0.014530154 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 3.91536 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096265 1.351020 0.405998 2 1 0 -0.171261 1.165474 1.498669 3 1 0 -0.122955 2.446530 0.281280 4 6 0 -0.096294 -1.351031 0.405972 5 1 0 -0.171341 -1.165543 1.498650 6 1 0 -0.122990 -2.446535 0.281195 7 6 0 -1.236457 -0.669825 -0.301977 8 6 0 -1.236452 0.669855 -0.301952 9 1 0 -1.974751 -1.287413 -0.794926 10 1 0 -1.974741 1.287468 -0.794876 11 6 0 1.232053 0.771889 -0.129042 12 1 0 2.074571 1.155534 0.471601 13 1 0 1.393067 1.141465 -1.159366 14 6 0 1.232072 -0.771903 -0.128958 15 1 0 1.393241 -1.141585 -1.159218 16 1 0 2.074519 -1.155456 0.471844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110847 0.000000 3 H 1.102910 1.767901 0.000000 4 C 2.702050 2.744522 3.799701 0.000000 5 H 2.744560 2.331017 3.812007 1.110848 0.000000 6 H 3.799699 3.811979 4.893065 1.102910 1.767901 7 C 2.425918 2.783036 3.360319 1.505059 2.149991 8 C 1.505060 2.150001 2.176375 2.425922 2.783040 9 H 3.454310 3.811799 4.304614 2.230427 2.920210 10 H 2.230428 2.920235 2.435292 3.454313 3.811794 11 C 1.544697 2.184866 2.192905 2.560768 2.893533 12 H 2.180607 2.469560 2.555780 3.316599 3.389151 13 H 2.170804 3.084290 2.465152 3.298638 3.851585 14 C 2.560753 2.893431 3.516063 1.544699 2.184863 15 H 3.298729 3.851565 4.153126 2.170807 3.084276 16 H 3.316483 3.388896 4.223684 2.180601 2.469478 6 7 8 9 10 6 H 0.000000 7 C 2.176372 0.000000 8 C 3.360319 1.339680 0.000000 9 H 2.435286 1.081430 2.149188 0.000000 10 H 4.304613 2.149189 1.081430 2.574882 0.000000 11 C 3.516061 2.863911 2.476656 3.868813 3.315522 12 H 4.223793 3.859179 3.434697 4.895823 4.244796 13 H 4.152997 3.306098 2.805699 4.168269 3.390620 14 C 2.192900 2.476689 2.863949 3.315566 3.868864 15 H 2.465085 2.805839 3.306283 3.390774 4.168495 16 H 2.555832 3.434705 3.859152 4.244845 4.895811 11 12 13 14 15 11 C 0.000000 12 H 1.103536 0.000000 13 H 1.106381 1.767681 0.000000 14 C 1.543791 2.187575 2.179137 0.000000 15 H 2.179134 2.898367 2.283050 1.106380 0.000000 16 H 2.187572 2.310990 2.898460 1.103537 1.767681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962970 4.6134941 2.7082997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162002311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000490 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000306 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) = 0.584764096374E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000437064 0.003136817 -0.003413604 2 1 -0.000068509 0.000932237 -0.000337051 3 1 0.000154268 0.000054622 -0.000939652 4 6 0.000437360 -0.003136413 -0.003413161 5 1 -0.000068437 -0.000932131 -0.000337037 6 1 0.000154291 -0.000054598 -0.000939529 7 6 -0.000621499 -0.000146739 0.001532299 8 6 -0.000621851 0.000146673 0.001532131 9 1 -0.000259337 0.000239757 0.000833835 10 1 -0.000259388 -0.000239844 0.000833837 11 6 0.000132154 -0.000304404 0.001842159 12 1 -0.000075936 -0.000070166 0.000304472 13 1 0.000302198 -0.000149150 0.000178073 14 6 0.000131596 0.000304110 0.001841111 15 1 0.000301963 0.000149247 0.000177921 16 1 -0.000075937 0.000069981 0.000304195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413604 RMS 0.001134743 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 = 0.000000306 at pt 81 Maximum DWI gradient std dev = 0.029663946 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 = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16575 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095048 1.361823 0.393556 2 1 0 -0.173406 1.203857 1.490302 3 1 0 -0.118587 2.454503 0.240596 4 6 0 -0.095075 -1.361832 0.393531 5 1 0 -0.173484 -1.203921 1.490282 6 1 0 -0.118622 -2.454505 0.240516 7 6 0 -1.239270 -0.669709 -0.295366 8 6 0 -1.239266 0.669738 -0.295342 9 1 0 -1.992300 -1.283466 -0.770850 10 1 0 -1.992292 1.283519 -0.770801 11 6 0 1.233866 0.771389 -0.122903 12 1 0 2.071549 1.153381 0.486198 13 1 0 1.408844 1.137535 -1.152622 14 6 0 1.233883 -0.771403 -0.122823 15 1 0 1.409009 -1.137650 -1.152480 16 1 0 2.071497 -1.153309 0.486429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110831 0.000000 3 H 1.103585 1.768865 0.000000 4 C 2.723655 2.791380 3.819470 0.000000 5 H 2.791416 2.407778 3.866367 1.110832 0.000000 6 H 3.819468 3.866339 4.909007 1.103586 1.768865 7 C 2.431250 2.799093 3.362124 1.504259 2.147050 8 C 1.504259 2.147059 2.174519 2.431254 2.799097 9 H 3.457305 3.822036 4.301887 2.227417 2.902953 10 H 2.227419 2.902977 2.429999 3.457309 3.822031 11 C 1.543163 2.184004 2.189551 2.565818 2.912877 12 H 2.178571 2.459796 2.559284 3.321016 3.406645 13 H 2.168562 3.081065 2.451226 3.301393 3.869253 14 C 2.565806 2.912780 3.516777 1.543165 2.184001 15 H 3.301481 3.869236 4.144607 2.168566 3.081050 16 H 3.320908 3.406403 4.227672 2.178565 2.459719 6 7 8 9 10 6 H 0.000000 7 C 2.174516 0.000000 8 C 3.362124 1.339447 0.000000 9 H 2.429992 1.081590 2.146666 0.000000 10 H 4.301886 2.146667 1.081590 2.566985 0.000000 11 C 3.516772 2.867561 2.481219 3.879486 3.330187 12 H 4.227771 3.859536 3.436017 4.902373 4.255795 13 H 4.144482 3.318663 2.822455 4.192228 3.425613 14 C 2.189547 2.481249 2.867598 3.330226 3.879534 15 H 2.451163 2.822586 3.318839 3.425756 4.192444 16 H 2.559336 3.436022 3.859510 4.255836 4.902361 11 12 13 14 15 11 C 0.000000 12 H 1.103918 0.000000 13 H 1.106797 1.767812 0.000000 14 C 1.542792 2.185723 2.176038 0.000000 15 H 2.176036 2.893621 2.275184 1.106797 0.000000 16 H 2.185721 2.306690 2.893711 1.103919 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809151 4.6164735 2.6886346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1090213753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= -0.000104 0.000000 -0.000153 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) = -0.140513960332E-03 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000192123 0.002405921 -0.002747765 2 1 -0.000013713 0.000741177 -0.000326738 3 1 0.000065551 -0.000062045 -0.000736172 4 6 0.000192295 -0.002405655 -0.002747470 5 1 -0.000013655 -0.000741092 -0.000326709 6 1 0.000065570 0.000062040 -0.000736079 7 6 -0.000770360 -0.000063504 0.001577080 8 6 -0.000770422 0.000063382 0.001576870 9 1 -0.000217155 0.000129247 0.000456412 10 1 -0.000217165 -0.000129294 0.000456387 11 6 0.000515600 0.000002170 0.001321368 12 1 -0.000087299 -0.000042652 0.000275602 13 1 0.000315463 -0.000064663 0.000180691 14 6 0.000515161 -0.000002294 0.001320559 15 1 0.000315288 0.000064732 0.000180561 16 1 -0.000087282 0.000042531 0.000275403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747765 RMS 0.000916723 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 = 0.025188460 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094062 1.372091 0.380511 2 1 0 -0.174439 1.242398 1.480837 3 1 0 -0.115327 2.461006 0.198994 4 6 0 -0.094089 -1.372099 0.380487 5 1 0 -0.174514 -1.242459 1.480817 6 1 0 -0.115360 -2.461007 0.198918 7 6 0 -1.243090 -0.669557 -0.287920 8 6 0 -1.243086 0.669586 -0.287897 9 1 0 -2.008532 -1.279579 -0.749318 10 1 0 -2.008524 1.279629 -0.749271 11 6 0 1.236620 0.771194 -0.116871 12 1 0 2.067858 1.151334 0.502818 13 1 0 1.427497 1.134964 -1.144844 14 6 0 1.236635 -0.771209 -0.116794 15 1 0 1.427653 -1.135075 -1.144707 16 1 0 2.067804 -1.151268 0.503039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110855 0.000000 3 H 1.104146 1.769639 0.000000 4 C 2.744190 2.837749 3.837458 0.000000 5 H 2.837783 2.484856 3.919468 1.110856 0.000000 6 H 3.837455 3.919440 4.922013 1.104146 1.769639 7 C 2.436265 2.815331 3.362939 1.503508 2.144412 8 C 1.503508 2.144420 2.172117 2.436269 2.815334 9 H 3.460211 3.833778 4.298313 2.224885 2.887647 10 H 2.224887 2.887670 2.424676 3.460214 3.833773 11 C 1.542459 2.183069 2.187006 2.571353 2.932354 12 H 2.176601 2.448001 2.563951 3.325160 3.422712 13 H 2.167505 3.077652 2.438154 3.305635 3.887502 14 C 2.571342 2.932263 3.517775 1.542461 2.183067 15 H 3.305719 3.887487 4.137404 2.167509 3.077636 16 H 3.325059 3.422482 4.231670 2.176595 2.447929 6 7 8 9 10 6 H 0.000000 7 C 2.172113 0.000000 8 C 3.362940 1.339143 0.000000 9 H 2.424670 1.082089 2.144309 0.000000 10 H 4.298313 2.144309 1.082088 2.559208 0.000000 11 C 3.517768 2.872975 2.487673 3.890587 3.345056 12 H 4.231760 3.860477 3.437973 4.908578 4.266272 13 H 4.137283 3.335064 2.843053 4.218146 3.461741 14 C 2.187003 2.487701 2.873010 3.345092 3.890633 15 H 2.438096 2.843177 3.335231 3.461875 4.218350 16 H 2.564003 3.437976 3.860451 4.266307 4.908563 11 12 13 14 15 11 C 0.000000 12 H 1.104299 0.000000 13 H 1.107019 1.767801 0.000000 14 C 1.542403 2.184267 2.174123 0.000000 15 H 2.174120 2.889959 2.270038 1.107019 0.000000 16 H 2.184265 2.302602 2.890046 1.104300 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664267 4.6144232 2.6678729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9853177654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717449596124E-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=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 0.000135879 0.001724577 -0.002146317 2 1 0.000000077 0.000565964 -0.000314907 3 1 0.000045143 -0.000124311 -0.000554750 4 6 0.000135967 -0.001724413 -0.002146117 5 1 0.000000121 -0.000565906 -0.000314878 6 1 0.000045156 0.000124296 -0.000554689 7 6 -0.000644264 -0.000060175 0.001279010 8 6 -0.000644221 0.000060047 0.001278774 9 1 -0.000155992 0.000088203 0.000344394 10 1 -0.000155989 -0.000088230 0.000344354 11 6 0.000454701 0.000027376 0.001008057 12 1 -0.000091102 -0.000038191 0.000213631 13 1 0.000255694 -0.000046293 0.000171301 14 6 0.000454346 -0.000027392 0.001007458 15 1 0.000255560 0.000046345 0.000171187 16 1 -0.000091075 0.000038102 0.000213492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146317 RMS 0.000704843 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 = 0.033048670 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093080 1.381687 0.367206 2 1 0 -0.175212 1.280474 1.470456 3 1 0 -0.112222 2.466071 0.157356 4 6 0 -0.093106 -1.381695 0.367183 5 1 0 -0.175283 -1.280533 1.470435 6 1 0 -0.112254 -2.466070 0.157284 7 6 0 -1.247159 -0.669396 -0.280292 8 6 0 -1.247155 0.669424 -0.280270 9 1 0 -2.024434 -1.276026 -0.727418 10 1 0 -2.024426 1.276075 -0.727374 11 6 0 1.239566 0.770996 -0.110810 12 1 0 2.063708 1.149286 0.520046 13 1 0 1.446903 1.132734 -1.136492 14 6 0 1.239579 -0.771011 -0.110736 15 1 0 1.447049 -1.132841 -1.136359 16 1 0 2.063653 -1.149226 0.520255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110923 0.000000 3 H 1.104668 1.770265 0.000000 4 C 2.763383 2.882897 3.853531 0.000000 5 H 2.882931 2.561007 3.970541 1.110924 0.000000 6 H 3.853527 3.970513 4.932141 1.104669 1.770265 7 C 2.440921 2.831286 3.363150 1.502809 2.141834 8 C 1.502809 2.141842 2.169685 2.440925 2.831291 9 H 3.462914 3.845252 4.294494 2.222464 2.872270 10 H 2.222466 2.872293 2.419786 3.462917 3.845248 11 C 1.541878 2.182101 2.184611 2.576543 2.951424 12 H 2.174650 2.435826 2.569073 3.328826 3.438072 13 H 2.166709 3.073964 2.425428 3.309837 3.905306 14 C 2.576533 2.951338 3.518230 1.541879 2.182098 15 H 3.309918 3.905291 4.130035 2.166712 3.073947 16 H 3.328730 3.437853 4.235150 2.174645 2.435759 6 7 8 9 10 6 H 0.000000 7 C 2.169682 0.000000 8 C 3.363150 1.338820 0.000000 9 H 2.419780 1.082626 2.142167 0.000000 10 H 4.294493 2.142168 1.082625 2.552101 0.000000 11 C 3.518222 2.878760 2.494557 3.901821 3.359896 12 H 4.235234 3.861345 3.439853 4.914388 4.276093 13 H 4.129918 3.352420 2.864563 4.244956 3.498292 14 C 2.184608 2.494583 2.878792 3.359929 3.901863 15 H 2.425373 2.864679 3.352578 3.498418 4.245148 16 H 2.569124 3.439853 3.861318 4.276122 4.914372 11 12 13 14 15 11 C 0.000000 12 H 1.104668 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542007 2.182800 2.172419 0.000000 15 H 2.172417 2.886529 2.265575 1.107188 0.000000 16 H 2.182799 2.298512 2.886613 1.104669 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536711 4.6108672 2.6477047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8647542417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115255795021E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 0.000091209 0.001207610 -0.001580430 2 1 0.000005442 0.000417603 -0.000293828 3 1 0.000031400 -0.000160870 -0.000394504 4 6 0.000091246 -0.001207514 -0.001580295 5 1 0.000005476 -0.000417567 -0.000293805 6 1 0.000031409 0.000160855 -0.000394467 7 6 -0.000467821 -0.000068288 0.000957672 8 6 -0.000467746 0.000068182 0.000957460 9 1 -0.000090561 0.000069833 0.000268260 10 1 -0.000090558 -0.000069846 0.000268216 11 6 0.000330095 0.000039061 0.000743319 12 1 -0.000084715 -0.000031109 0.000149428 13 1 0.000185035 -0.000036347 0.000150415 14 6 0.000329831 -0.000039029 0.000742904 15 1 0.000184941 0.000036382 0.000150319 16 1 -0.000084682 0.000031045 0.000149337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580430 RMS 0.000515750 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 = 0.045086403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94897 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092103 1.390861 0.353759 2 1 0 -0.175888 1.318516 1.459254 3 1 0 -0.109215 2.469938 0.115616 4 6 0 -0.092128 -1.390868 0.353738 5 1 0 -0.175957 -1.318572 1.459233 6 1 0 -0.109246 -2.469935 0.115547 7 6 0 -1.251193 -0.669232 -0.272571 8 6 0 -1.251189 0.669259 -0.272551 9 1 0 -2.039884 -1.272688 -0.705032 10 1 0 -2.039875 1.272735 -0.704992 11 6 0 1.242471 0.770798 -0.104709 12 1 0 2.059170 1.147290 0.537414 13 1 0 1.466393 1.130626 -1.127743 14 6 0 1.242482 -0.770813 -0.104639 15 1 0 1.466530 -1.130728 -1.127614 16 1 0 2.059114 -1.147234 0.537613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111023 0.000000 3 H 1.105175 1.770757 0.000000 4 C 2.781730 2.927446 3.868181 0.000000 5 H 2.927479 2.637088 4.020270 1.111024 0.000000 6 H 3.868176 4.020242 4.939874 1.105176 1.770757 7 C 2.445355 2.847216 3.362914 1.502150 2.139374 8 C 1.502150 2.139382 2.167308 2.445359 2.847222 9 H 3.465457 3.856547 4.290478 2.220071 2.856637 10 H 2.220073 2.856659 2.415396 3.465460 3.856545 11 C 1.541349 2.181219 2.182356 2.581497 2.970407 12 H 2.172793 2.423755 2.574724 3.332277 3.453407 13 H 2.165983 3.070007 2.412932 3.313866 3.922796 14 C 2.581488 2.970324 3.518248 1.541351 2.181216 15 H 3.313943 3.922782 4.122305 2.165986 3.069988 16 H 3.332186 3.453198 4.238357 2.172789 2.423692 6 7 8 9 10 6 H 0.000000 7 C 2.167305 0.000000 8 C 3.362914 1.338490 0.000000 9 H 2.415391 1.083151 2.140149 0.000000 10 H 4.290477 2.140150 1.083151 2.545424 0.000000 11 C 3.518238 2.884480 2.501363 3.912810 3.374326 12 H 4.238434 3.861908 3.441371 4.919575 4.285029 13 H 4.122190 3.369879 2.886081 4.271837 3.534520 14 C 2.182353 2.501387 2.884509 3.374356 3.912848 15 H 2.412881 2.886191 3.370027 3.534639 4.272016 16 H 2.574774 3.441369 3.861879 4.285054 4.919556 11 12 13 14 15 11 C 0.000000 12 H 1.105019 0.000000 13 H 1.107346 1.767600 0.000000 14 C 1.541611 2.181360 2.170795 0.000000 15 H 2.170792 2.883212 2.261354 1.107346 0.000000 16 H 2.181359 2.294524 2.883292 1.105019 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416398 4.6070993 2.6283276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7486743493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = -0.146139363935E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049731 0.000806860 -0.001060408 2 1 0.000009485 0.000290040 -0.000272626 3 1 0.000019735 -0.000187004 -0.000252646 4 6 0.000049735 -0.000806809 -0.001060329 5 1 0.000009509 -0.000290018 -0.000272611 6 1 0.000019738 0.000186992 -0.000252623 7 6 -0.000289765 -0.000077396 0.000665262 8 6 -0.000289706 0.000077320 0.000665106 9 1 -0.000031507 0.000056893 0.000196784 10 1 -0.000031510 -0.000056896 0.000196747 11 6 0.000199470 0.000050539 0.000506807 12 1 -0.000074918 -0.000024349 0.000090508 13 1 0.000117823 -0.000028710 0.000126549 14 6 0.000199299 -0.000050495 0.000506549 15 1 0.000117764 0.000028729 0.000126470 16 1 -0.000074882 0.000024304 0.000090459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060408 RMS 0.000350893 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 = 0.066127816 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091145 1.399787 0.340237 2 1 0 -0.176486 1.356856 1.447257 3 1 0 -0.106320 2.472736 0.073674 4 6 0 -0.091170 -1.399793 0.340216 5 1 0 -0.176553 -1.356912 1.447236 6 1 0 -0.106350 -2.472731 0.073606 7 6 0 -1.255039 -0.669068 -0.264762 8 6 0 -1.255034 0.669094 -0.264744 9 1 0 -2.054676 -1.269480 -0.682393 10 1 0 -2.054665 1.269525 -0.682357 11 6 0 1.245203 0.770612 -0.098579 12 1 0 2.054251 1.145339 0.554732 13 1 0 1.485670 1.128569 -1.118682 14 6 0 1.245212 -0.770628 -0.098512 15 1 0 1.485799 -1.128667 -1.118557 16 1 0 2.054194 -1.145286 0.554920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105670 1.771113 0.000000 4 C 2.799580 2.971857 3.881721 0.000000 5 H 2.971889 2.713768 4.069129 1.111135 0.000000 6 H 3.881716 4.069100 4.945468 1.105671 1.771112 7 C 2.449659 2.863329 3.362295 1.501516 2.137101 8 C 1.501516 2.137107 2.164993 2.449663 2.863336 9 H 3.467883 3.867899 4.286246 2.217672 2.840829 10 H 2.217674 2.840852 2.411503 3.467886 3.867899 11 C 1.540858 2.180479 2.180255 2.586328 2.989530 12 H 2.171054 2.411955 2.580983 3.335647 3.469050 13 H 2.165260 3.065766 2.400611 3.317744 3.940118 14 C 2.586319 2.989450 3.517911 1.540860 2.180477 15 H 3.317817 3.940104 4.114166 2.165262 3.065747 16 H 3.335560 3.468849 4.241404 2.171050 2.411896 6 7 8 9 10 6 H 0.000000 7 C 2.164990 0.000000 8 C 3.362294 1.338161 0.000000 9 H 2.411498 1.083665 2.138206 0.000000 10 H 4.286245 2.138207 1.083664 2.539005 0.000000 11 C 3.517900 2.889897 2.507808 3.923266 3.388043 12 H 4.241475 3.862000 3.442342 4.923932 4.292902 13 H 4.114054 3.387058 2.907196 4.298260 3.569905 14 C 2.180253 2.507830 2.889924 3.388072 3.923300 15 H 2.400563 2.907300 3.387197 3.570018 4.298428 16 H 2.581032 3.442338 3.861970 4.292922 4.923910 11 12 13 14 15 11 C 0.000000 12 H 1.105348 0.000000 13 H 1.107505 1.767450 0.000000 14 C 1.541240 2.179954 2.169220 0.000000 15 H 2.169217 2.879954 2.257236 1.107504 0.000000 16 H 2.179953 2.290625 2.880031 1.105349 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296145 4.6038666 2.6098004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6372468241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = -0.165908626627E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.000013633 0.000481483 -0.000595680 2 1 0.000012963 0.000176846 -0.000252898 3 1 0.000009895 -0.000206478 -0.000126481 4 6 0.000013619 -0.000481464 -0.000595649 5 1 0.000012978 -0.000176832 -0.000252889 6 1 0.000009894 0.000206470 -0.000126468 7 6 -0.000134563 -0.000085692 0.000404938 8 6 -0.000134528 0.000085647 0.000404858 9 1 0.000016911 0.000045873 0.000130759 10 1 0.000016902 -0.000045868 0.000130736 11 6 0.000086329 0.000060632 0.000297738 12 1 -0.000063675 -0.000018439 0.000038959 13 1 0.000058534 -0.000022274 0.000102784 14 6 0.000086242 -0.000060594 0.000297621 15 1 0.000058505 0.000022278 0.000102728 16 1 -0.000063641 0.000018413 0.000038944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595680 RMS 0.000211141 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 = 0.109408752 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47163 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090210 1.408517 0.326660 2 1 0 -0.176998 1.395566 1.434437 3 1 0 -0.103547 2.474484 0.031521 4 6 0 -0.090235 -1.408523 0.326640 5 1 0 -0.177063 -1.395622 1.434415 6 1 0 -0.103576 -2.474478 0.031454 7 6 0 -1.258649 -0.668905 -0.256864 8 6 0 -1.258643 0.668931 -0.256848 9 1 0 -2.068750 -1.266369 -0.659602 10 1 0 -2.068738 1.266414 -0.659570 11 6 0 1.247721 0.770445 -0.092426 12 1 0 2.048954 1.143424 0.571946 13 1 0 1.504640 1.126544 -1.109339 14 6 0 1.247729 -0.770460 -0.092361 15 1 0 1.504764 -1.126640 -1.109215 16 1 0 2.048895 -1.143373 0.572129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106152 1.771336 0.000000 4 C 2.817040 3.016232 3.894229 0.000000 5 H 3.016265 2.791188 4.117188 1.111247 0.000000 6 H 3.894223 4.117158 4.948962 1.106152 1.771335 7 C 2.453861 2.879672 3.361298 1.500901 2.135034 8 C 1.500901 2.135040 2.162735 2.453865 2.879681 9 H 3.470209 3.879385 4.281782 2.215267 2.824906 10 H 2.215269 2.824929 2.408114 3.470212 3.879386 11 C 1.540399 2.179888 2.178311 2.591070 3.008837 12 H 2.169438 2.400485 2.587864 3.338972 3.485076 13 H 2.164520 3.061221 2.388466 3.321480 3.957288 14 C 2.591061 3.008759 3.517237 1.540400 2.179886 15 H 3.321551 3.957274 4.105611 2.164523 3.061201 16 H 3.338887 3.484880 4.244308 2.169434 2.400428 6 7 8 9 10 6 H 0.000000 7 C 2.162732 0.000000 8 C 3.361297 1.337837 0.000000 9 H 2.408110 1.084170 2.136322 0.000000 10 H 4.281780 2.136323 1.084170 2.532783 0.000000 11 C 3.517225 2.894937 2.513802 3.933101 3.400961 12 H 4.244376 3.861566 3.442707 4.927403 4.299667 13 H 4.105500 3.403838 2.927778 4.324051 3.604287 14 C 2.178310 2.513823 2.894962 3.400989 3.933133 15 H 2.388421 2.927879 3.403972 3.604398 4.324211 16 H 2.587914 3.442701 3.861535 4.299685 4.927378 11 12 13 14 15 11 C 0.000000 12 H 1.105657 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540905 2.178581 2.167688 0.000000 15 H 2.167686 2.876740 2.253184 1.107666 0.000000 16 H 2.178580 2.286797 2.876816 1.105657 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173864 4.6014048 2.5921297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5305376332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\yr3 comp lab\IRC butadiene+ethene pm6.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) = -0.175984002317E-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=9.32D-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 -0.000016545 0.000210579 -0.000188907 2 1 0.000015881 0.000074929 -0.000233800 3 1 0.000001775 -0.000219767 -0.000014751 4 6 -0.000016565 -0.000210588 -0.000188916 5 1 0.000015890 -0.000074922 -0.000233810 6 1 0.000001774 0.000219773 -0.000014744 7 6 -0.000010816 -0.000093040 0.000174891 8 6 -0.000010807 0.000093022 0.000174881 9 1 0.000055250 0.000036413 0.000072049 10 1 0.000055240 -0.000036405 0.000072038 11 6 -0.000001731 0.000068645 0.000115184 12 1 -0.000052009 -0.000013405 -0.000005165 13 1 0.000008204 -0.000016715 0.000080516 14 6 -0.000001748 -0.000068629 0.000115196 15 1 0.000008200 0.000016711 0.000080497 16 1 -0.000051994 0.000013398 -0.000005159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233810 RMS 0.000105278 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 = 0.228784792 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73298 # 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 -5.73298 2 -0.11452 -5.47163 3 -0.11432 -5.21030 4 -0.11401 -4.94897 5 -0.11358 -4.68766 6 -0.11300 -4.42638 7 -0.11226 -4.16575 8 -0.11120 -3.91536 9 -0.10887 -3.65747 10 -0.10462 -3.39653 11 -0.09860 -3.13530 12 -0.09111 -2.87403 13 -0.08245 -2.61274 14 -0.07292 -2.35145 15 -0.06276 -2.09017 16 -0.05224 -1.82889 17 -0.04161 -1.56762 18 -0.03116 -1.30635 19 -0.02128 -1.04509 20 -0.01251 -0.78383 21 -0.00558 -0.52255 22 -0.00132 -0.26129 23 0.00000 0.00000 24 -0.00098 0.26114 25 -0.00331 0.52231 26 -0.00627 0.78349 27 -0.00945 1.04469 28 -0.01263 1.30593 29 -0.01569 1.56719 30 -0.01857 1.82847 31 -0.02124 2.08976 32 -0.02368 2.35107 33 -0.02589 2.61238 34 -0.02788 2.87369 35 -0.02965 3.13500 36 -0.03122 3.39631 37 -0.03260 3.65762 38 -0.03381 3.91893 39 -0.03487 4.18023 40 -0.03578 4.44152 41 -0.03657 4.70282 42 -0.03724 4.96411 43 -0.03782 5.22541 44 -0.03832 5.48670 45 -0.03874 5.74800 46 -0.03910 6.00929 47 -0.03941 6.27059 48 -0.03967 6.53187 49 -0.03989 6.79315 50 -0.04008 7.05441 51 -0.04024 7.31564 52 -0.04037 7.57685 53 -0.04049 7.83801 54 -0.04060 8.09913 55 -0.04069 8.36024 56 -0.04078 8.62136 57 -0.04086 8.88252 58 -0.04094 9.14372 59 -0.04101 9.40495 60 -0.04109 9.66616 61 -0.04116 9.92731 62 -0.04123 10.18839 63 -0.04129 10.44940 64 -0.04135 10.71039 65 -0.04140 10.97143 66 -0.04144 11.23254 67 -0.04148 11.49369 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090210 1.408517 0.326660 2 1 0 -0.176998 1.395566 1.434437 3 1 0 -0.103547 2.474484 0.031521 4 6 0 -0.090235 -1.408523 0.326640 5 1 0 -0.177063 -1.395622 1.434415 6 1 0 -0.103576 -2.474478 0.031454 7 6 0 -1.258649 -0.668905 -0.256864 8 6 0 -1.258643 0.668931 -0.256848 9 1 0 -2.068750 -1.266369 -0.659602 10 1 0 -2.068738 1.266414 -0.659570 11 6 0 1.247721 0.770445 -0.092426 12 1 0 2.048954 1.143424 0.571946 13 1 0 1.504640 1.126544 -1.109339 14 6 0 1.247729 -0.770460 -0.092361 15 1 0 1.504764 -1.126640 -1.109215 16 1 0 2.048895 -1.143373 0.572129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106152 1.771336 0.000000 4 C 2.817040 3.016232 3.894229 0.000000 5 H 3.016265 2.791188 4.117188 1.111247 0.000000 6 H 3.894223 4.117158 4.948962 1.106152 1.771335 7 C 2.453861 2.879672 3.361298 1.500901 2.135034 8 C 1.500901 2.135040 2.162735 2.453865 2.879681 9 H 3.470209 3.879385 4.281782 2.215267 2.824906 10 H 2.215269 2.824929 2.408114 3.470212 3.879386 11 C 1.540399 2.179888 2.178311 2.591070 3.008837 12 H 2.169438 2.400485 2.587864 3.338972 3.485076 13 H 2.164520 3.061221 2.388466 3.321480 3.957288 14 C 2.591061 3.008759 3.517237 1.540400 2.179886 15 H 3.321551 3.957274 4.105611 2.164523 3.061201 16 H 3.338887 3.484880 4.244308 2.169434 2.400428 6 7 8 9 10 6 H 0.000000 7 C 2.162732 0.000000 8 C 3.361297 1.337837 0.000000 9 H 2.408110 1.084170 2.136322 0.000000 10 H 4.281780 2.136323 1.084170 2.532783 0.000000 11 C 3.517225 2.894937 2.513802 3.933101 3.400961 12 H 4.244376 3.861566 3.442707 4.927403 4.299667 13 H 4.105500 3.403838 2.927778 4.324051 3.604287 14 C 2.178310 2.513823 2.894962 3.400989 3.933133 15 H 2.388421 2.927879 3.403972 3.604398 4.324211 16 H 2.587914 3.442701 3.861535 4.299685 4.927378 11 12 13 14 15 11 C 0.000000 12 H 1.105657 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540905 2.178581 2.167688 0.000000 15 H 2.167686 2.876740 2.253184 1.107666 0.000000 16 H 2.178580 2.286797 2.876816 1.105657 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173864 4.6014048 2.5921297 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07508 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62595 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156308 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871628 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877755 Mulliken charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.254887 5 H 0.140912 6 H 0.128597 7 C -0.156308 8 C -0.156309 9 H 0.134607 10 H 0.134607 11 C -0.243537 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128370 16 H 0.122245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C 0.014622 7 C -0.021701 8 C -0.021702 11 C 0.007080 14 C 0.007078 APT charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.254887 5 H 0.140912 6 H 0.128597 7 C -0.156308 8 C -0.156309 9 H 0.134607 10 H 0.134607 11 C -0.243537 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128370 16 H 0.122245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C 0.014622 7 C -0.021701 8 C -0.021702 11 C 0.007080 14 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0000 Z= 0.2494 Tot= 0.5167 N-N= 1.465305376332D+02 E-N=-2.511301787801D+02 KE=-2.116452400535D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.000 41.016 2.546 0.000 21.042 This type of calculation cannot be archived. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 11 16:17:56 2016.