Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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 08-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc _but+eth_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45725 -0.6895 -0.2539 H -1.98531 -1.24485 0.51107 H -1.29412 -1.24214 -1.17129 C -1.45576 0.69227 -0.25421 H -1.29128 1.24415 -1.1718 H -1.98247 1.24915 0.51057 C 0.38105 1.40991 0.50974 H 0.06461 1.04001 1.48002 H 0.26854 2.48046 0.4011 C 1.26104 0.70434 -0.28498 H 1.84787 1.22107 -1.04393 C 1.25952 -0.70676 -0.28509 C 0.37818 -1.4106 0.50969 H 1.84508 -1.22462 -1.04425 H 0.26341 -2.48089 0.40084 H 0.06296 -1.04027 1.48021 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 -1.457250 -0.689504 -0.253904 2 1 0 -1.985306 -1.244848 0.511074 3 1 0 -1.294116 -1.242137 -1.171287 4 6 0 -1.455755 0.692272 -0.254205 5 1 0 -1.291275 1.244147 -1.171798 6 1 0 -1.982473 1.249153 0.510573 7 6 0 0.381054 1.409906 0.509737 8 1 0 0.064608 1.040007 1.480022 9 1 0 0.268543 2.480458 0.401098 10 6 0 1.261037 0.704339 -0.284984 11 1 0 1.847870 1.221068 -1.043926 12 6 0 1.259520 -0.706760 -0.285090 13 6 0 0.378177 -1.410598 0.509685 14 1 0 1.845082 -1.224616 -1.044246 15 1 0 0.263406 -2.480894 0.400843 16 1 0 0.062958 -1.040267 1.480214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082793 0.000000 3 H 1.083332 1.818815 0.000000 4 C 1.381777 2.149072 2.146883 0.000000 5 H 2.146878 3.083640 2.486286 1.083327 0.000000 6 H 2.149110 2.494003 3.083669 1.082790 1.818833 7 C 2.893101 3.556316 3.558844 2.114822 2.377335 8 H 2.883359 3.218939 3.752832 2.332374 2.985338 9 H 3.668249 4.355437 4.332668 2.569092 2.536829 10 C 3.054971 3.869339 3.332133 2.716993 2.755382 11 H 3.898492 4.815808 3.994456 3.437619 3.141833 12 C 2.717004 3.384126 2.755545 3.054662 3.331493 13 C 2.114672 2.369288 2.377101 2.892905 3.558388 14 H 3.437496 4.134163 3.141816 3.897967 3.993469 15 H 2.568741 2.568398 2.536136 3.667913 4.331993 16 H 2.332645 2.275186 2.985441 2.883815 3.753087 6 7 8 9 10 6 H 0.000000 7 C 2.368988 0.000000 8 H 2.274668 1.085549 0.000000 9 H 2.568106 1.081916 1.811233 0.000000 10 C 3.383798 1.379774 2.158555 2.147173 0.000000 11 H 4.133858 2.145012 3.095661 2.483633 1.089667 12 C 3.869004 2.425640 2.755836 3.407528 1.411100 13 C 3.556254 2.820505 2.654307 3.894114 2.425675 14 H 4.815306 3.391010 3.830213 4.278092 2.153707 15 H 4.355372 3.894101 3.687939 4.961355 3.407541 16 H 3.219540 2.654498 2.080275 3.688124 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 C 3.391072 1.379790 0.000000 14 H 2.445686 1.089668 2.145018 0.000000 15 H 4.278131 2.147161 1.081921 2.483589 0.000000 16 H 3.830252 2.158538 1.085557 3.095618 1.811250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992163 3.8661049 2.4556063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471559961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860208439 A.U. after 15 cycles NFock= 14 Conv=0.86D-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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280359 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862548 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268421 0.000000 0.000000 0.000000 14 H 0.000000 0.862493 0.000000 0.000000 15 H 0.000000 0.000000 0.865339 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.280359 2 H 0.137452 3 H 0.143867 4 C -0.280322 5 H 0.143864 6 H 0.137455 7 C -0.268501 8 H 0.149217 9 H 0.134668 10 C -0.153854 11 H 0.137502 12 C -0.153938 13 C -0.268421 14 H 0.137507 15 H 0.134661 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000998 7 C 0.015384 10 C -0.016353 12 C -0.016431 13 C 0.015443 APT charges: 1 1 C -0.280359 2 H 0.137452 3 H 0.143867 4 C -0.280322 5 H 0.143864 6 H 0.137455 7 C -0.268501 8 H 0.149217 9 H 0.134668 10 C -0.153854 11 H 0.137502 12 C -0.153938 13 C -0.268421 14 H 0.137507 15 H 0.134661 16 H 0.149203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000998 7 C 0.015384 10 C -0.016353 12 C -0.016431 13 C 0.015443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471559961D+02 E-N=-2.461442188932D+02 KE=-2.102704857544D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 0.009 60.151 -7.647 0.008 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003061 0.000054129 -0.000011476 2 1 -0.000002049 -0.000000789 -0.000003048 3 1 -0.000010188 -0.000000066 -0.000000829 4 6 -0.000008242 -0.000045306 -0.000008879 5 1 -0.000008566 0.000002355 0.000000923 6 1 -0.000017255 -0.000003094 -0.000009408 7 6 0.000033768 -0.000015080 -0.000010932 8 1 0.000020888 0.000004565 0.000015913 9 1 0.000000769 -0.000002556 -0.000005649 10 6 -0.000029573 0.000036656 0.000018317 11 1 0.000002234 0.000002033 0.000002411 12 6 -0.000027900 -0.000041485 0.000018037 13 6 0.000036262 0.000011485 -0.000012692 14 1 0.000003869 -0.000002441 0.000004111 15 1 0.000002492 0.000000737 -0.000001160 16 1 0.000006550 -0.000001143 0.000004361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054129 RMS 0.000017802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467665 -0.696795 -0.243156 2 1 0 -2.022122 -1.242144 0.510974 3 1 0 -1.330733 -1.239438 -1.171288 4 6 0 -1.466161 0.699583 -0.243457 5 1 0 -1.327892 1.241525 -1.171793 6 1 0 -2.019310 1.246519 0.510475 7 6 0 0.337184 1.405085 0.509464 8 1 0 0.051349 1.043909 1.493288 9 1 0 0.236748 2.477297 0.401899 10 6 0 1.236076 0.698519 -0.282977 11 1 0 1.826514 1.223737 -1.032995 12 6 0 1.234572 -0.700894 -0.283082 13 6 0 0.334311 -1.405693 0.509414 14 1 0 1.823734 -1.227250 -1.033306 15 1 0 0.231629 -2.477677 0.401651 16 1 0 0.049689 -1.044152 1.493466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083300 0.000000 3 H 1.083809 1.818799 0.000000 4 C 1.396379 2.156052 2.153837 0.000000 5 H 2.153832 3.079330 2.480965 1.083802 0.000000 6 H 2.156094 2.488664 3.079358 1.083294 1.818820 7 C 2.870857 3.546005 3.549701 2.077662 2.371889 8 H 2.890102 3.238867 3.771444 2.331883 3.007327 9 H 3.660052 4.353002 4.329669 2.544926 2.540027 10 C 3.042811 3.874581 3.336657 2.702526 2.767450 11 H 3.894086 4.824563 4.006815 3.426342 3.157508 12 C 2.702535 3.395516 2.767621 3.042509 3.336019 13 C 2.077502 2.362103 2.371660 2.870662 3.549245 14 H 3.426226 4.144350 3.157507 3.893578 4.005843 15 H 2.544585 2.572526 2.539359 3.659731 4.329006 16 H 2.332139 2.301498 3.007427 2.890556 3.771692 6 7 8 9 10 6 H 0.000000 7 C 2.361823 0.000000 8 H 2.301000 1.086305 0.000000 9 H 2.572236 1.082264 1.811105 0.000000 10 C 3.395203 1.391117 2.162866 2.152153 0.000000 11 H 4.144054 2.151784 3.092839 2.481469 1.089495 12 C 3.874261 2.422516 2.756781 3.400845 1.399414 13 C 3.545950 2.810780 2.654925 3.885703 2.422554 14 H 4.824083 3.393989 3.831865 4.278084 2.148702 15 H 4.352954 3.885693 3.691306 4.954977 3.400860 16 H 3.239476 2.655123 2.088062 3.691492 2.756840 11 12 13 14 15 11 H 0.000000 12 C 2.148714 0.000000 13 C 3.394053 1.391136 0.000000 14 H 2.450988 1.089495 2.151791 0.000000 15 H 4.278123 2.152141 1.082269 2.481425 0.000000 16 H 3.831898 2.162845 1.086316 3.092788 1.811120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150197 3.9045685 2.4736274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646532444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.050550 0.000047 0.008200 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) = 0.111554120998 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013988203 -0.008116429 0.005646218 2 1 -0.000799493 0.000323368 -0.000485702 3 1 -0.000867750 0.000321777 -0.000224064 4 6 0.013995258 0.008098777 0.005647927 5 1 -0.000866412 -0.000317146 -0.000222002 6 1 -0.000816467 -0.000325821 -0.000492012 7 6 -0.015778413 -0.003667913 -0.003226242 8 1 0.001170691 0.000426644 0.000495070 9 1 -0.000256792 -0.000206788 -0.000179198 10 6 0.002099925 -0.005660568 -0.002591950 11 1 0.000443246 0.000182671 0.000569780 12 6 0.002113754 0.005650817 -0.002591333 13 6 -0.015772518 0.003695593 -0.003226790 14 1 0.000445357 -0.000184246 0.000572112 15 1 -0.000253824 0.000205192 -0.000174290 16 1 0.001155235 -0.000425928 0.000482475 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778413 RMS 0.005056904 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 = 0.000020151 at pt 45 Maximum DWI gradient std dev = 0.028406263 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452238 -0.705452 -0.236897 2 1 0 -2.033997 -1.238800 0.505548 3 1 0 -1.342228 -1.236104 -1.175759 4 6 0 -1.450730 0.708221 -0.237193 5 1 0 -1.339371 1.238247 -1.176241 6 1 0 -2.031361 1.243163 0.504984 7 6 0 0.319909 1.401077 0.505671 8 1 0 0.066361 1.049033 1.502007 9 1 0 0.233816 2.475030 0.399668 10 6 0 1.238331 0.692356 -0.285773 11 1 0 1.832902 1.226521 -1.025641 12 6 0 1.236845 -0.694743 -0.285875 13 6 0 0.317043 -1.401656 0.505615 14 1 0 1.830162 -1.230060 -1.025917 15 1 0 0.228749 -2.475425 0.399483 16 1 0 0.064527 -1.049254 1.502086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083571 0.000000 3 H 1.084046 1.818060 0.000000 4 C 1.413675 2.163968 2.161731 0.000000 5 H 2.161729 3.073545 2.474353 1.084038 0.000000 6 H 2.163994 2.481965 3.073526 1.083569 1.818073 7 C 2.851206 3.536923 3.541839 2.041337 2.368237 8 H 2.899681 3.261689 3.791623 2.332924 3.030660 9 H 3.655607 4.352783 4.328787 2.522875 2.547162 10 C 3.032394 3.881196 3.342202 2.689546 2.781272 11 H 3.891887 4.834797 4.021008 3.416508 3.175867 12 C 2.689550 3.408922 2.781471 3.032117 3.341570 13 C 2.041171 2.356674 2.368038 2.851029 3.541389 14 H 3.416418 4.156583 3.175932 3.891436 4.020084 15 H 2.522597 2.580796 2.546620 3.655353 4.328194 16 H 2.332988 2.330841 3.030631 2.899968 3.791704 6 7 8 9 10 6 H 0.000000 7 C 2.356566 0.000000 8 H 2.330704 1.086696 0.000000 9 H 2.580622 1.082601 1.810155 0.000000 10 C 3.408749 1.404339 2.167231 2.157964 0.000000 11 H 4.156395 2.159754 3.088880 2.479387 1.089153 12 C 3.880993 2.420698 2.758135 3.394628 1.387100 13 C 3.536958 2.802735 2.657352 3.879027 2.420734 14 H 4.834444 3.398457 3.833492 4.278821 2.143306 15 H 4.352829 3.879027 3.696449 4.950458 3.394653 16 H 3.262228 2.657477 2.098287 3.696561 2.758162 11 12 13 14 15 11 H 0.000000 12 C 2.143315 0.000000 13 C 3.398513 1.404356 0.000000 14 H 2.456583 1.089152 2.159760 0.000000 15 H 4.278866 2.157962 1.082607 2.479359 0.000000 16 H 3.833498 2.167212 1.086695 3.088844 1.810156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260350 3.9382924 2.4886684 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407367263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000204 0.000001 0.000165 Rot= 1.000000 0.000001 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) = 0.107301310945 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029462466 -0.016276564 0.012069750 2 1 -0.001756869 0.000647259 -0.000960049 3 1 -0.001762062 0.000639722 -0.000542172 4 6 0.029480988 0.016227963 0.012075653 5 1 -0.001761480 -0.000633740 -0.000541092 6 1 -0.001764652 -0.000646185 -0.000963570 7 6 -0.032891149 -0.007822604 -0.007415742 8 1 0.002361425 0.000871385 0.001120201 9 1 -0.000493766 -0.000407053 -0.000363234 10 6 0.004015415 -0.010453037 -0.005165378 11 1 0.001040768 0.000450998 0.001252657 12 6 0.004041640 0.010439118 -0.005161282 13 6 -0.032879335 0.007883353 -0.007418981 14 1 0.001043065 -0.000454096 0.001255267 15 1 -0.000489484 0.000406999 -0.000359928 16 1 0.002353032 -0.000873518 0.001117901 ------------------------------------------------------------------- Cartesian Forces: Max 0.032891149 RMS 0.010503617 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 = 0.000013455 at pt 17 Maximum DWI gradient std dev = 0.010490581 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436643 -0.713986 -0.230468 2 1 0 -2.045382 -1.234912 0.499893 3 1 0 -1.353115 -1.232237 -1.179570 4 6 0 -1.435124 0.716729 -0.230762 5 1 0 -1.350254 1.234415 -1.180044 6 1 0 -2.042791 1.239289 0.499315 7 6 0 0.302531 1.396998 0.501644 8 1 0 0.080905 1.054353 1.509561 9 1 0 0.230767 2.472686 0.397418 10 6 0 1.240424 0.686995 -0.288501 11 1 0 1.839834 1.229576 -1.017618 12 6 0 1.238951 -0.689389 -0.288601 13 6 0 0.299672 -1.397545 0.501587 14 1 0 1.837104 -1.233134 -1.017881 15 1 0 0.225724 -2.473080 0.397250 16 1 0 0.079030 -1.054592 1.509620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084138 0.000000 3 H 1.084599 1.816545 0.000000 4 C 1.430715 2.171445 2.169200 0.000000 5 H 2.169199 3.066426 2.466654 1.084591 0.000000 6 H 2.171470 2.474202 3.066390 1.084131 1.816557 7 C 2.831425 3.526989 3.532778 2.004652 2.363515 8 H 2.908208 3.283483 3.810030 2.332608 3.051985 9 H 3.650941 4.351740 4.326896 2.500637 2.553689 10 C 3.022053 3.887392 3.347223 2.676336 2.793945 11 H 3.890030 4.844734 4.035056 3.406978 3.194224 12 C 2.676338 3.421427 2.794158 3.021786 3.346592 13 C 2.004482 2.350687 2.363328 2.831255 3.532330 14 H 3.406898 4.168614 3.194315 3.889601 4.034148 15 H 2.500381 2.588729 2.553191 3.650711 4.326324 16 H 2.332635 2.359066 3.051941 2.908465 3.810079 6 7 8 9 10 6 H 0.000000 7 C 2.350619 0.000000 8 H 2.359000 1.087391 0.000000 9 H 2.588574 1.083105 1.808588 0.000000 10 C 3.421284 1.417066 2.170820 2.163003 0.000000 11 H 4.168448 2.167830 3.084018 2.477245 1.088714 12 C 3.887215 2.419583 2.759545 3.389067 1.376385 13 C 3.527042 2.794545 2.660013 3.872245 2.419620 14 H 4.844414 3.403156 3.834683 4.279777 2.138906 15 H 4.351811 3.872248 3.701485 4.945768 3.389092 16 H 3.284011 2.660125 2.108945 3.701581 2.759566 11 12 13 14 15 11 H 0.000000 12 C 2.138914 0.000000 13 C 3.403212 1.417084 0.000000 14 H 2.462711 1.088713 2.167836 0.000000 15 H 4.279821 2.163001 1.083111 2.477218 0.000000 16 H 3.834682 2.170804 1.087396 3.083985 1.808589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372782 3.9731297 2.5035607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270931325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100382994137 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041930897 -0.021974287 0.017439067 2 1 -0.002367586 0.000979540 -0.001337279 3 1 -0.002317641 0.000967652 -0.000666542 4 6 0.041960654 0.021901050 0.017445119 5 1 -0.002317361 -0.000960386 -0.000665134 6 1 -0.002376084 -0.000976513 -0.001339423 7 6 -0.046267000 -0.011375104 -0.011341798 8 1 0.003178712 0.001233824 0.001423431 9 1 -0.000735591 -0.000572403 -0.000535206 10 6 0.004959173 -0.012418164 -0.006883857 11 1 0.001584728 0.000712427 0.001895789 12 6 0.004989176 0.012402442 -0.006879244 13 6 -0.046249436 0.011462768 -0.011341140 14 1 0.001586692 -0.000716852 0.001898359 15 1 -0.000730728 0.000572704 -0.000531997 16 1 0.003171394 -0.001238700 0.001419854 ------------------------------------------------------------------- Cartesian Forces: Max 0.046267000 RMS 0.014728683 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 = 0.000021088 at pt 28 Maximum DWI gradient std dev = 0.006506137 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420695 -0.722071 -0.223790 2 1 0 -2.055810 -1.230490 0.494164 3 1 0 -1.363041 -1.227848 -1.182525 4 6 0 -1.419164 0.724785 -0.224081 5 1 0 -1.360179 1.230057 -1.182993 6 1 0 -2.053255 1.234880 0.493578 7 6 0 0.285058 1.392643 0.497164 8 1 0 0.094693 1.059769 1.515846 9 1 0 0.227234 2.470123 0.394903 10 6 0 1.242164 0.682643 -0.291027 11 1 0 1.847216 1.232963 -1.008841 12 6 0 1.240701 -0.685042 -0.291126 13 6 0 0.282206 -1.393157 0.497109 14 1 0 1.844494 -1.236541 -1.009093 15 1 0 0.222211 -2.470515 0.394748 16 1 0 0.092789 -1.060031 1.515891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.085499 1.814173 0.000000 4 C 1.446857 2.178140 2.175900 0.000000 5 H 2.175899 3.057948 2.457906 1.085491 0.000000 6 H 2.178166 2.465371 3.057899 1.085036 1.814186 7 C 2.810940 3.515750 3.522011 1.967385 2.357152 8 H 2.915079 3.303602 3.826145 2.330521 3.070730 9 H 3.645346 4.349331 4.323452 2.477897 2.558788 10 C 3.011404 3.892716 3.351393 2.662503 2.804897 11 H 3.888149 4.853992 4.048642 3.397548 3.212120 12 C 2.662505 3.432373 2.805121 3.011145 3.350762 13 C 1.967211 2.343670 2.356975 2.810774 3.521564 14 H 3.397475 4.179975 3.212232 3.887738 4.047749 15 H 2.477657 2.595560 2.558327 3.645135 4.322899 16 H 2.330523 2.385259 3.070676 2.915317 3.826172 6 7 8 9 10 6 H 0.000000 7 C 2.343631 0.000000 8 H 2.385241 1.088465 0.000000 9 H 2.595417 1.083865 1.806427 0.000000 10 C 3.432252 1.428775 2.173409 2.166949 0.000000 11 H 4.179825 2.175750 3.078210 2.474955 1.088208 12 C 3.892558 2.418973 2.760950 3.384201 1.367685 13 C 3.515816 2.785801 2.662674 3.865022 2.419012 14 H 4.853698 3.407824 3.835383 4.280898 2.135810 15 H 4.349421 3.865027 3.706215 4.940641 3.384227 16 H 3.304125 2.662777 2.119801 3.706302 2.760965 11 12 13 14 15 11 H 0.000000 12 C 2.135818 0.000000 13 C 3.407879 1.428794 0.000000 14 H 2.469505 1.088207 2.175756 0.000000 15 H 4.280940 2.166947 1.083872 2.474927 0.000000 16 H 3.835375 2.173391 1.088471 3.078176 1.806427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499430 4.0103911 2.5189177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346710128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916096523019E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050484970 -0.024515770 0.021327350 2 1 -0.002525006 0.001272345 -0.001560202 3 1 -0.002451716 0.001256364 -0.000578583 4 6 0.050520449 0.024426386 0.021335280 5 1 -0.002451824 -0.001248515 -0.000577093 6 1 -0.002533816 -0.001269133 -0.001562078 7 6 -0.054812939 -0.014187018 -0.014762117 8 1 0.003509994 0.001455881 0.001372366 9 1 -0.001006839 -0.000720380 -0.000703963 10 6 0.004787091 -0.011854803 -0.007529885 11 1 0.001975140 0.000924249 0.002426446 12 6 0.004815475 0.011839340 -0.007525158 13 6 -0.054788807 0.014291102 -0.014759371 14 1 0.001976564 -0.000929572 0.002428920 15 1 -0.001001625 0.000721217 -0.000700870 16 1 0.003502890 -0.001461692 0.001368958 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812939 RMS 0.017435078 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 = 0.000018832 at pt 45 Maximum DWI gradient std dev = 0.004532498 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404413 -0.729629 -0.216863 2 1 0 -2.064967 -1.225584 0.488508 3 1 0 -1.371732 -1.222984 -1.184529 4 6 0 -1.402872 0.732315 -0.217152 5 1 0 -1.368871 1.225221 -1.184992 6 1 0 -2.062443 1.229986 0.487916 7 6 0 0.267543 1.388003 0.492210 8 1 0 0.107433 1.065172 1.520747 9 1 0 0.223070 2.467322 0.392052 10 6 0 1.243517 0.679219 -0.293331 11 1 0 1.854919 1.236649 -0.999318 12 6 0 1.242063 -0.681623 -0.293428 13 6 0 0.264699 -1.388484 0.492155 14 1 0 1.852201 -1.240248 -0.999561 15 1 0 0.218066 -2.467710 0.391909 16 1 0 0.105503 -1.065456 1.520780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086209 0.000000 3 H 1.086667 1.810976 0.000000 4 C 1.461945 2.183963 2.181738 0.000000 5 H 2.181737 3.048212 2.448206 1.086658 0.000000 6 H 2.183989 2.455571 3.048149 1.086200 1.810990 7 C 2.789729 3.503063 3.509406 1.929613 2.348904 8 H 2.919979 3.321506 3.839545 2.326393 3.086440 9 H 3.638678 4.345338 4.318259 2.454601 2.562061 10 C 3.000373 3.896872 3.354421 2.648018 2.813849 11 H 3.886095 4.862275 4.061450 3.388117 3.229152 12 C 2.648019 3.441477 2.814082 3.000120 3.353791 13 C 1.929438 2.335357 2.348737 2.789569 3.508963 14 H 3.388050 4.190318 3.229281 3.885700 4.060569 15 H 2.454377 2.600856 2.561632 3.638483 4.317722 16 H 2.326377 2.408768 3.086379 2.920202 3.839554 6 7 8 9 10 6 H 0.000000 7 C 2.335342 0.000000 8 H 2.408789 1.089837 0.000000 9 H 2.600723 1.084868 1.803704 0.000000 10 C 3.441375 1.439436 2.174978 2.169879 0.000000 11 H 4.190183 2.183421 3.071455 2.472528 1.087638 12 C 3.896730 2.418733 2.762229 3.379953 1.360843 13 C 3.503140 2.776488 2.665176 3.857329 2.418774 14 H 4.862004 3.412364 3.835510 4.282141 2.133919 15 H 4.345445 3.857335 3.710495 4.935034 3.379980 16 H 3.322025 2.665272 2.130629 3.710575 2.762239 11 12 13 14 15 11 H 0.000000 12 C 2.133926 0.000000 13 C 3.412420 1.439456 0.000000 14 H 2.476899 1.087637 2.183427 0.000000 15 H 4.282181 2.169876 1.084875 2.472498 0.000000 16 H 3.835496 2.174959 1.089843 3.071421 1.803701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643969 4.0503860 2.5348975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672168874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817326743601E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.055815976 -0.024771985 0.023950626 2 1 -0.002354426 0.001499800 -0.001639340 3 1 -0.002277596 0.001481561 -0.000367025 4 6 0.055853588 0.024673003 0.023960857 5 1 -0.002278166 -0.001473813 -0.000365492 6 1 -0.002363302 -0.001497104 -0.001641032 7 6 -0.059531087 -0.016276771 -0.017606233 8 1 0.003470581 0.001554863 0.001108324 9 1 -0.001287169 -0.000844402 -0.000865925 10 6 0.003903073 -0.010038144 -0.007434715 11 1 0.002219487 0.001081961 0.002843543 12 6 0.003927348 0.010024340 -0.007430021 13 6 -0.059500596 0.016389390 -0.017601678 14 1 0.002220382 -0.001087836 0.002845855 15 1 -0.001281785 0.000845842 -0.000862970 16 1 0.003463691 -0.001560705 0.001105226 ------------------------------------------------------------------- Cartesian Forces: Max 0.059531087 RMS 0.018977613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014010 at pt 45 Maximum DWI gradient std dev = 0.003305678 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387848 -0.736630 -0.209705 2 1 0 -2.072654 -1.220267 0.483071 3 1 0 -1.379003 -1.217709 -1.185568 4 6 0 -1.386296 0.739286 -0.209990 5 1 0 -1.376144 1.219971 -1.186025 6 1 0 -2.070161 1.224678 0.482473 7 6 0 0.250039 1.383107 0.486789 8 1 0 0.118910 1.070474 1.524241 9 1 0 0.218191 2.464289 0.388818 10 6 0 1.244481 0.676587 -0.295412 11 1 0 1.862836 1.240593 -0.989052 12 6 0 1.243033 -0.678994 -0.295508 13 6 0 0.247204 -1.383554 0.486736 14 1 0 1.860120 -1.244213 -0.989288 15 1 0 0.213206 -2.464672 0.388685 16 1 0 0.116958 -1.070777 1.524263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087567 0.000000 3 H 1.088037 1.807073 0.000000 4 C 1.475917 2.188897 2.186695 0.000000 5 H 2.186693 3.037396 2.437682 1.088028 0.000000 6 H 2.188924 2.444947 3.037320 1.087558 1.807088 7 C 2.767862 3.488907 3.494968 1.891454 2.338673 8 H 2.922758 3.336837 3.850012 2.320105 3.098883 9 H 3.630906 4.339679 4.311245 2.430758 2.563272 10 C 2.988927 3.899677 3.356099 2.632910 2.820662 11 H 3.883779 4.869400 4.073252 3.378624 3.245029 12 C 2.632911 3.448615 2.820903 2.988679 3.355470 13 C 1.891279 2.325601 2.338516 2.767707 3.494529 14 H 3.378563 4.199420 3.245173 3.883399 4.072384 15 H 2.430550 2.604344 2.562873 3.630725 4.310724 16 H 2.320073 2.429162 3.098818 2.922967 3.850005 6 7 8 9 10 6 H 0.000000 7 C 2.325606 0.000000 8 H 2.429216 1.091439 0.000000 9 H 2.604220 1.086079 1.800489 0.000000 10 C 3.448530 1.449112 2.175591 2.171940 0.000000 11 H 4.199298 2.190783 3.063797 2.469983 1.087015 12 C 3.899548 2.418737 2.763291 3.376216 1.355582 13 C 3.488993 2.766662 2.667420 3.849198 2.418780 14 H 4.869149 3.416720 3.835024 4.283468 2.133060 15 H 4.339800 3.849205 3.714247 4.928963 3.376244 16 H 3.337353 2.667509 2.141251 3.714320 2.763296 11 12 13 14 15 11 H 0.000000 12 C 2.133067 0.000000 13 C 3.416777 1.449133 0.000000 14 H 2.484807 1.087014 2.190790 0.000000 15 H 4.283506 2.171936 1.086087 2.469950 0.000000 16 H 3.835006 2.175570 1.091447 3.063761 1.800485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808205 4.0932118 2.5515664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264562297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712884666819E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058668050 -0.023668132 0.025563083 2 1 -0.001992407 0.001656549 -0.001605083 3 1 -0.001920553 0.001640040 -0.000109728 4 6 0.058705877 0.023564572 0.025575691 5 1 -0.001921581 -0.001632833 -0.000108168 6 1 -0.002001096 -0.001654694 -0.001606575 7 6 -0.061489664 -0.017657057 -0.019821138 8 1 0.003194864 0.001565350 0.000750238 9 1 -0.001550897 -0.000935964 -0.001014713 10 6 0.002701001 -0.007935931 -0.006939644 11 1 0.002347876 0.001189167 0.003164117 12 6 0.002720790 0.007924424 -0.006935050 13 6 -0.061453360 0.017772528 -0.019814878 14 1 0.002348309 -0.001195316 0.003166237 15 1 -0.001545498 0.000937983 -0.001011918 16 1 0.003188289 -0.001570685 0.000747529 ------------------------------------------------------------------- Cartesian Forces: Max 0.061489664 RMS 0.019695090 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002477008 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 = 1.56762 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371057 -0.743074 -0.202338 2 1 0 -2.078791 -1.214618 0.477976 3 1 0 -1.384767 -1.212086 -1.185692 4 6 0 -1.369494 0.745701 -0.202620 5 1 0 -1.381912 1.214371 -1.186143 6 1 0 -2.076326 1.219034 0.477374 7 6 0 0.232594 1.378000 0.480929 8 1 0 0.129010 1.075622 1.526383 9 1 0 0.212568 2.461056 0.385169 10 6 0 1.245069 0.674589 -0.297283 11 1 0 1.870892 1.244755 -0.978030 12 6 0 1.243626 -0.677000 -0.297377 13 6 0 0.229771 -1.378415 0.480878 14 1 0 1.868177 -1.248396 -0.978259 15 1 0 0.207601 -2.461431 0.385044 16 1 0 0.127036 -1.075942 1.526396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 H 1.089561 1.802627 0.000000 4 C 1.488776 2.192980 2.190797 0.000000 5 H 2.190795 3.025710 2.426459 1.089552 0.000000 6 H 2.193007 2.433653 3.025621 1.089058 1.802643 7 C 2.745452 3.473352 3.478797 1.853032 2.326486 8 H 2.923411 3.349439 3.857522 2.311668 3.108043 9 H 3.622083 4.332380 4.302448 2.406421 2.562345 10 C 2.977062 3.901048 3.356316 2.617243 2.825326 11 H 3.881159 4.875291 4.083933 3.369038 3.259597 12 C 2.617244 3.453790 2.825575 2.976819 3.355688 13 C 1.852860 2.314367 2.326339 2.745302 3.478365 14 H 3.368982 4.207175 3.259754 3.880792 4.083077 15 H 2.406227 2.605910 2.561974 3.621916 4.301942 16 H 2.311624 2.446240 3.107975 2.923608 3.857503 6 7 8 9 10 6 H 0.000000 7 C 2.314389 0.000000 8 H 2.446322 1.093222 0.000000 9 H 2.605794 1.087466 1.796880 0.000000 10 C 3.453720 1.457912 2.175356 2.173307 0.000000 11 H 4.207065 2.197802 3.055297 2.467334 1.086351 12 C 3.900932 2.418878 2.764083 3.372884 1.351590 13 C 3.473447 2.756416 2.669369 3.840702 2.418924 14 H 4.875057 3.420865 3.833927 4.284858 2.133041 15 H 4.332513 3.840709 3.717469 4.922490 3.372912 16 H 3.349950 2.669452 2.151565 3.717536 2.764085 11 12 13 14 15 11 H 0.000000 12 C 2.133047 0.000000 13 C 3.420922 1.457932 0.000000 14 H 2.493152 1.086350 2.197808 0.000000 15 H 4.284894 2.173302 1.087474 2.467299 0.000000 16 H 3.833903 2.175334 1.093230 3.055260 1.796874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992513 4.1388247 2.5689241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125593014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.606567971527E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059532293 -0.021798948 0.026330249 2 1 -0.001540341 0.001746023 -0.001487576 3 1 -0.001476369 0.001737080 0.000142628 4 6 0.059569462 0.021694820 0.026345127 5 1 -0.001477799 -0.001730634 0.000144200 6 1 -0.001548615 -0.001745106 -0.001488844 7 6 -0.061380389 -0.018343912 -0.021374518 8 1 0.002785857 0.001518259 0.000374733 9 1 -0.001777036 -0.000989937 -0.001145754 10 6 0.001426432 -0.006019967 -0.006257807 11 1 0.002387570 0.001251123 0.003403116 12 6 0.001442347 0.006010910 -0.006253324 13 6 -0.061339004 0.018457973 -0.021366590 14 1 0.002387632 -0.001257334 0.003405033 15 1 -0.001771749 0.000992454 -0.001143132 16 1 0.002779711 -0.001522803 0.000372458 ------------------------------------------------------------------- Cartesian Forces: Max 0.061380389 RMS 0.019788413 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= -0.0038930863 Current lowest Hessian eigenvalue = 0.0003079674 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001968129 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354097 -0.748981 -0.194787 2 1 0 -2.083382 -1.208701 0.473319 3 1 0 -1.389024 -1.206160 -1.184987 4 6 0 -1.352523 0.751578 -0.195064 5 1 0 -1.386174 1.208465 -1.185433 6 1 0 -2.080944 1.213119 0.472713 7 6 0 0.215251 1.372739 0.474662 8 1 0 0.137700 1.080608 1.527275 9 1 0 0.206206 2.457668 0.381071 10 6 0 1.245303 0.673080 -0.298964 11 1 0 1.879048 1.249104 -0.966212 12 6 0 1.243864 -0.675493 -0.299057 13 6 0 0.212440 -1.373122 0.474614 14 1 0 1.876333 -1.252766 -0.966435 15 1 0 0.201257 -2.458034 0.380955 16 1 0 0.135706 -1.080942 1.527282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090671 0.000000 3 H 1.091205 1.797809 0.000000 4 C 1.500561 2.196266 2.194087 0.000000 5 H 2.194084 3.013345 2.414627 1.091196 0.000000 6 H 2.196293 2.421821 3.013243 1.090662 1.797825 7 C 2.722630 3.456523 3.461048 1.814467 2.312459 8 H 2.922046 3.359310 3.862196 2.301190 3.114053 9 H 3.612306 4.323539 4.291961 2.381661 2.559320 10 C 2.964792 3.900982 3.355035 2.601088 2.827921 11 H 3.878230 4.879949 4.093468 3.359353 3.272826 12 C 2.601091 3.457086 2.828176 2.964553 3.354410 13 C 1.814300 2.301702 2.312323 2.722486 3.460624 14 H 3.359303 4.213570 3.272995 3.877876 4.092624 15 H 2.381483 2.605559 2.558976 3.612152 4.291471 16 H 2.301137 2.459982 3.113982 2.922231 3.862166 6 7 8 9 10 6 H 0.000000 7 C 2.301737 0.000000 8 H 2.460090 1.095148 0.000000 9 H 2.605448 1.088996 1.792979 0.000000 10 C 3.457029 1.465956 2.174399 2.174149 0.000000 11 H 4.213471 2.204456 3.046008 2.464589 1.085659 12 C 3.900876 2.419079 2.764594 3.369867 1.348574 13 C 3.456625 2.745863 2.671044 3.831937 2.419126 14 H 4.879731 3.424797 3.832241 4.286305 2.133682 15 H 4.323682 3.831945 3.720226 4.915704 3.369896 16 H 3.359817 2.671121 2.161551 3.720286 2.764592 11 12 13 14 15 11 H 0.000000 12 C 2.133689 0.000000 13 C 3.424854 1.465976 0.000000 14 H 2.501871 1.085659 2.204461 0.000000 15 H 4.286340 2.174143 1.089005 2.464551 0.000000 16 H 3.832214 2.174377 1.095156 3.045969 1.792971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196264 4.1871024 2.5869250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247067151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501328296869E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058675833 -0.019487942 0.026336317 2 1 -0.001067514 0.001774536 -0.001312319 3 1 -0.001012841 0.001780165 0.000359961 4 6 0.058711959 0.019386757 0.026353208 5 1 -0.001014590 -0.001774622 0.000361583 6 1 -0.001075187 -0.001774504 -0.001313328 7 6 -0.059577077 -0.018349096 -0.022239902 8 1 0.002316018 0.001437747 0.000027549 9 1 -0.001950051 -0.001003212 -0.001256048 10 6 0.000214278 -0.004446790 -0.005501710 11 1 0.002359113 0.001272803 0.003569273 12 6 0.000227264 0.004440064 -0.005497338 13 6 -0.059531517 0.018458279 -0.022230352 14 1 0.002358905 -0.001278908 0.003570984 15 1 -0.001944992 0.001006105 -0.001253611 16 1 0.002310399 -0.001441381 0.000025733 ------------------------------------------------------------------- Cartesian Forces: Max 0.059577077 RMS 0.019354976 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661212 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337019 -0.754373 -0.187070 2 1 0 -2.086488 -1.202560 0.469173 3 1 0 -1.391832 -1.199946 -1.183558 4 6 0 -1.335435 0.756941 -0.187341 5 1 0 -1.388989 1.202270 -1.183998 6 1 0 -2.084076 1.206978 0.468564 7 6 0 0.198045 1.367387 0.468018 8 1 0 0.145014 1.085464 1.527040 9 1 0 0.199117 2.454180 0.376476 10 6 0 1.245203 0.671936 -0.300475 11 1 0 1.887305 1.253625 -0.953513 12 6 0 1.243768 -0.674350 -0.300567 13 6 0 0.195248 -1.367738 0.467973 14 1 0 1.884589 -1.257308 -0.953730 15 1 0 0.194185 -2.454536 0.376368 16 1 0 0.143002 -1.085809 1.527040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092351 0.000000 3 H 1.092946 1.792784 0.000000 4 C 1.511314 2.198803 2.196596 0.000000 5 H 2.196592 3.000448 2.402217 1.092937 0.000000 6 H 2.198828 2.409539 3.000332 1.092341 1.792800 7 C 2.699523 3.438564 3.441891 1.775867 2.296759 8 H 2.918834 3.366562 3.864238 2.288834 3.117136 9 H 3.601682 4.313274 4.279891 2.356557 2.554298 10 C 2.952132 3.899520 3.352272 2.584515 2.828574 11 H 3.875017 4.883432 4.101911 3.349592 3.284793 12 C 2.584520 3.458628 2.828836 2.951898 3.351650 13 C 1.775708 2.287708 2.296636 2.699386 3.441476 14 H 3.349548 4.218661 3.284973 3.874675 4.101080 15 H 2.356396 2.603368 2.553980 3.601539 4.279417 16 H 2.288774 2.470494 3.117064 2.919008 3.864198 6 7 8 9 10 6 H 0.000000 7 C 2.287752 0.000000 8 H 2.470624 1.097187 0.000000 9 H 2.603261 1.090643 1.788885 0.000000 10 C 3.458582 1.473354 2.172839 2.174616 0.000000 11 H 4.218572 2.210722 3.035951 2.461744 1.084949 12 C 3.899423 2.419287 2.764842 3.367103 1.346287 13 C 3.438674 2.735126 2.672516 3.823015 2.419336 14 H 4.883229 3.428531 3.830003 4.287821 2.134840 15 H 4.313427 3.823023 3.722641 4.908718 3.367132 16 H 3.367064 2.672587 2.171273 3.722696 2.764837 11 12 13 14 15 11 H 0.000000 12 C 2.134846 0.000000 13 C 3.428589 1.473374 0.000000 14 H 2.510935 1.084949 2.210725 0.000000 15 H 4.287854 2.174609 1.090652 2.461703 0.000000 16 H 3.829972 2.172816 1.097195 3.035912 1.788877 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418281 4.2378976 2.6054974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616010368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399752998902E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056204282 -0.016890733 0.025606317 2 1 -0.000620478 0.001748407 -0.001099723 3 1 -0.000577195 0.001776110 0.000525462 4 6 0.056239086 0.016795674 0.025624859 5 1 -0.000579177 -0.001771443 0.000527123 6 1 -0.000627401 -0.001749120 -0.001100463 7 6 -0.056242197 -0.017669476 -0.022383155 8 1 0.001835572 0.001342049 -0.000264718 9 1 -0.002058365 -0.000973528 -0.001343497 10 6 -0.000860979 -0.003221704 -0.004724627 11 1 0.002276955 0.001257570 0.003665345 12 6 -0.000850006 0.003217046 -0.004720350 13 6 -0.056193612 0.017770700 -0.022372093 14 1 0.002276591 -0.001263436 0.003666847 15 1 -0.002053635 0.000976663 -0.001341250 16 1 0.001830559 -0.001344776 -0.000266077 ------------------------------------------------------------------- Cartesian Forces: Max 0.056242197 RMS 0.018428001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489332 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35145 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319869 -0.759259 -0.179200 2 1 0 -2.088202 -1.196210 0.465591 3 1 0 -1.393287 -1.193423 -1.181512 4 6 0 -1.318274 0.761799 -0.179466 5 1 0 -1.390451 1.195762 -1.181946 6 1 0 -2.085815 1.200624 0.464980 7 6 0 0.181013 1.362010 0.461019 8 1 0 0.151033 1.090272 1.525798 9 1 0 0.191300 2.450656 0.371302 10 6 0 1.244783 0.671059 -0.301837 11 1 0 1.895711 1.258321 -0.939777 12 6 0 1.243351 -0.673474 -0.301927 13 6 0 0.178232 -1.362331 0.460977 14 1 0 1.892993 -1.262026 -0.939990 15 1 0 0.186385 -2.451000 0.371203 16 1 0 0.149003 -1.090626 1.525794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094083 0.000000 3 H 1.094768 1.787698 0.000000 4 C 1.521059 2.200611 2.198321 0.000000 5 H 2.198315 2.987100 2.389187 1.094760 0.000000 6 H 2.200633 2.396836 2.986971 1.094074 1.787714 7 C 2.676250 3.419627 3.421486 1.737336 2.279577 8 H 2.913990 3.371382 3.863899 2.274793 3.117559 9 H 3.590299 4.301704 4.266317 2.331180 2.547406 10 C 2.939097 3.896720 3.348064 2.567581 2.827430 11 H 3.871571 4.885832 4.109379 3.339807 3.295667 12 C 2.567590 3.458552 2.827698 2.938865 3.347446 13 C 1.737190 2.272518 2.279468 2.676122 3.421082 14 H 3.339769 4.222547 3.295857 3.871240 4.108561 15 H 2.331036 2.599453 2.547113 3.590168 4.265859 16 H 2.274730 2.477956 3.117488 2.914154 3.863851 6 7 8 9 10 6 H 0.000000 7 C 2.272569 0.000000 8 H 2.478104 1.099315 0.000000 9 H 2.599348 1.092385 1.784692 0.000000 10 C 3.458516 1.480193 2.170779 2.174836 0.000000 11 H 4.222466 2.216567 3.025095 2.458782 1.084229 12 C 3.896632 2.419473 2.764876 3.364557 1.344534 13 C 3.419746 2.724343 2.673920 3.814065 2.419523 14 H 4.885642 3.432094 3.827250 4.289436 2.136406 15 H 4.301865 3.814072 3.724909 4.901659 3.364586 16 H 3.371879 2.673985 2.180899 3.724959 2.764869 11 12 13 14 15 11 H 0.000000 12 C 2.136413 0.000000 13 C 3.432152 1.480212 0.000000 14 H 2.520349 1.084229 2.216569 0.000000 15 H 4.289467 2.174828 1.092394 2.458738 0.000000 16 H 3.827216 2.170755 1.099324 3.025057 1.784684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657138 4.2910703 2.6245531 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217905212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304360977571E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052108505 -0.014067427 0.024123445 2 1 -0.000231046 0.001672109 -0.000865581 3 1 -0.000202585 0.001729064 0.000629972 4 6 0.052141489 0.013981574 0.024143095 5 1 -0.000204710 -0.001725191 0.000631657 6 1 -0.000237109 -0.001673361 -0.000866042 7 6 -0.051402700 -0.016282019 -0.021756222 8 1 0.001379707 0.001244897 -0.000486829 9 1 -0.002092447 -0.000898681 -0.001406333 10 6 -0.001752240 -0.002292127 -0.003946684 11 1 0.002150727 0.001206432 0.003688326 12 6 -0.001742464 0.002289171 -0.003942496 13 6 -0.051352637 0.016372392 -0.021743906 14 1 0.002150313 -0.001211937 0.003689630 15 1 -0.002088151 0.000901896 -0.001404289 16 1 0.001375348 -0.001246793 -0.000487744 ------------------------------------------------------------------- Cartesian Forces: Max 0.052141489 RMS 0.017001044 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431410 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302692 -0.763627 -0.171183 2 1 0 -2.088627 -1.189629 0.462631 3 1 0 -1.393505 -1.186518 -1.178947 4 6 0 -1.301086 0.766139 -0.171442 5 1 0 -1.390678 1.188872 -1.179374 6 1 0 -2.086263 1.194037 0.462019 7 6 0 0.164198 1.356697 0.453668 8 1 0 0.155871 1.095187 1.523656 9 1 0 0.182721 2.447176 0.365398 10 6 0 1.244047 0.670376 -0.303065 11 1 0 1.904383 1.263217 -0.924735 12 6 0 1.242618 -0.672792 -0.303154 13 6 0 0.161434 -1.356989 0.453631 14 1 0 1.901663 -1.266945 -0.924942 15 1 0 0.177822 -2.447506 0.365306 16 1 0 0.153825 -1.095547 1.523649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095851 0.000000 3 H 1.096664 1.782689 0.000000 4 C 1.529767 2.201657 2.199199 0.000000 5 H 2.199191 2.973311 2.375391 1.096657 0.000000 6 H 2.201676 2.383667 2.973167 1.095843 1.782704 7 C 2.652919 3.399864 3.399973 1.698994 2.261113 8 H 2.907761 3.374008 3.861452 2.259282 3.115600 9 H 3.578216 4.288919 4.251261 2.305595 2.538746 10 C 2.925686 3.892637 3.342440 2.550333 2.824629 11 H 3.867980 4.887265 4.116053 3.330101 3.305722 12 C 2.550348 3.456984 2.824903 2.925458 3.341826 13 C 1.698863 2.256294 2.261019 2.652801 3.399583 14 H 3.330071 4.225370 3.305922 3.867660 4.115250 15 H 2.305470 2.593939 2.538480 3.578098 4.250821 16 H 2.259218 2.482580 3.115531 2.907915 3.861397 6 7 8 9 10 6 H 0.000000 7 C 2.256347 0.000000 8 H 2.482742 1.101513 0.000000 9 H 2.593835 1.094202 1.780494 0.000000 10 C 3.456955 1.486525 2.168295 2.174920 0.000000 11 H 4.225296 2.221931 3.013328 2.455671 1.083503 12 C 3.892556 2.419628 2.764779 3.362223 1.343168 13 C 3.399992 2.713688 2.675472 3.805248 2.419679 14 H 4.887090 3.435528 3.824015 4.291204 2.138317 15 H 4.289088 3.805254 3.727322 4.894685 3.362253 16 H 3.374500 2.675531 2.190734 3.727367 2.764769 11 12 13 14 15 11 H 0.000000 12 C 2.138323 0.000000 13 C 3.435585 1.486543 0.000000 14 H 2.530163 1.083503 2.221930 0.000000 15 H 4.291234 2.174911 1.094211 2.455625 0.000000 16 H 3.823977 2.168271 1.101521 3.013290 1.780486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911288 4.3465073 2.6439856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038268879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.217780902197E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046297400 -0.011030560 0.021841290 2 1 0.000078018 0.001546908 -0.000621951 3 1 0.000086677 0.001639089 0.000668732 4 6 0.046327566 0.010956972 0.021861243 5 1 0.000084494 -0.001635886 0.000670415 6 1 0.000072896 -0.001548456 -0.000622138 7 6 -0.045001119 -0.014144043 -0.020296657 8 1 0.000973729 0.001156881 -0.000629612 9 1 -0.002042640 -0.000776124 -0.001442558 10 6 -0.002418412 -0.001591615 -0.003168318 11 1 0.001985773 0.001116955 0.003628552 12 6 -0.002409194 0.001589926 -0.003164209 13 6 -0.044951770 0.014220763 -0.020283602 14 1 0.001985429 -0.001121993 0.003629664 15 1 -0.002038891 0.000779262 -0.001440734 16 1 0.000970043 -0.001158078 -0.000630118 ------------------------------------------------------------------- Cartesian Forces: Max 0.046327566 RMS 0.015043137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509174 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285547 -0.767416 -0.163007 2 1 0 -2.087860 -1.182748 0.460374 3 1 0 -1.392617 -1.179087 -1.175951 4 6 0 -1.283930 0.769901 -0.163258 5 1 0 -1.389800 1.181454 -1.176370 6 1 0 -2.085518 1.187149 0.459762 7 6 0 0.147668 1.351576 0.445940 8 1 0 0.159676 1.100486 1.520691 9 1 0 0.173276 2.443855 0.358473 10 6 0 1.242980 0.669833 -0.304166 11 1 0 1.913553 1.268363 -0.907907 12 6 0 1.241555 -0.672250 -0.304253 13 6 0 0.144923 -1.351840 0.445908 14 1 0 1.910832 -1.272113 -0.908110 15 1 0 0.168394 -2.444170 0.358389 16 1 0 0.157614 -1.100851 1.520682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.098633 1.777902 0.000000 4 C 1.537318 2.201830 2.199071 0.000000 5 H 2.199061 2.958998 2.360543 1.098627 0.000000 6 H 2.201844 2.369898 2.958841 1.097630 1.777915 7 C 2.629648 3.379436 3.377464 1.661006 2.241571 8 H 2.900443 3.374737 3.857195 2.242537 3.111523 9 H 3.565441 4.274969 4.234641 2.279863 2.528360 10 C 2.911883 3.887296 3.335399 2.532813 2.820289 11 H 3.864391 4.887887 4.122211 3.320672 3.315384 12 C 2.532835 3.454022 2.820569 2.911658 3.334792 13 C 1.660896 2.239223 2.241496 2.629542 3.377091 14 H 3.320653 4.227324 3.315595 3.864082 4.121423 15 H 2.279760 2.586942 2.528121 3.565335 4.234219 16 H 2.242477 2.484575 3.111458 2.900589 3.857136 6 7 8 9 10 6 H 0.000000 7 C 2.239274 0.000000 8 H 2.484749 1.103757 0.000000 9 H 2.586836 1.096075 1.776394 0.000000 10 C 3.453998 1.492361 2.165436 2.174974 0.000000 11 H 4.227255 2.226696 3.000393 2.452358 1.082779 12 C 3.887222 2.419762 2.764684 3.360138 1.342083 13 C 3.379575 2.703417 2.677551 3.796807 2.419814 14 H 4.887725 3.438887 3.820321 4.293221 2.140544 15 H 4.275146 3.796812 3.730364 4.888027 3.360168 16 H 3.375224 2.677604 2.201338 3.730404 2.764672 11 12 13 14 15 11 H 0.000000 12 C 2.140551 0.000000 13 C 3.438943 1.492376 0.000000 14 H 2.540478 1.082779 2.226691 0.000000 15 H 4.293249 2.174965 1.096082 2.452311 0.000000 16 H 3.820280 2.165414 1.103765 3.000356 1.776386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178937 4.4041264 2.6636447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061816481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.142850088139E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038629082 -0.007786140 0.018696218 2 1 0.000288867 0.001369230 -0.000378398 3 1 0.000270582 0.001500162 0.000639769 4 6 0.038654651 0.007727805 0.018715281 5 1 0.000268420 -0.001497478 0.000641391 6 1 0.000284737 -0.001370806 -0.000378328 7 6 -0.036941509 -0.011200151 -0.017932876 8 1 0.000636833 0.001086685 -0.000687116 9 1 -0.001896429 -0.000603174 -0.001449171 10 6 -0.002807060 -0.001057320 -0.002374997 11 1 0.001782742 0.000981503 0.003466551 12 6 -0.002797933 0.001056360 -0.002370958 13 6 -0.036896019 0.011260579 -0.017919983 14 1 0.001782598 -0.000985963 0.003467493 15 1 -0.001893365 0.000606066 -0.001447600 16 1 0.000633802 -0.001087357 -0.000687275 ------------------------------------------------------------------- Cartesian Forces: Max 0.038654651 RMS 0.012512421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813540 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268546 -0.770474 -0.154636 2 1 0 -2.085979 -1.175435 0.458993 3 1 0 -1.390785 -1.170862 -1.172594 4 6 0 -1.266918 0.772934 -0.154878 5 1 0 -1.387980 1.173244 -1.173003 6 1 0 -2.083658 1.179829 0.458382 7 6 0 0.131560 1.346887 0.437746 8 1 0 0.162650 1.106740 1.516929 9 1 0 0.162740 2.440901 0.349917 10 6 0 1.241541 0.669392 -0.305123 11 1 0 1.923695 1.273833 -0.888395 12 6 0 1.240121 -0.671809 -0.305208 13 6 0 0.128836 -1.347126 0.437720 14 1 0 1.920974 -1.277608 -0.888593 15 1 0 0.157874 -2.441201 0.349842 16 1 0 0.160572 -1.107107 1.516920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099423 0.000000 3 H 1.100678 1.773525 0.000000 4 C 1.543408 2.200873 2.197596 0.000000 5 H 2.197584 2.943961 2.344107 1.100674 0.000000 6 H 2.200881 2.355265 2.943790 1.099417 1.773536 7 C 2.606613 3.358577 3.354071 1.623689 2.221186 8 H 2.892470 3.374002 3.851515 2.224866 3.105578 9 H 3.551912 4.259873 4.216196 2.254075 2.516143 10 C 2.897654 3.880677 3.326888 2.515087 2.814510 11 H 3.861087 4.887929 4.128327 3.311942 3.325404 12 C 2.515118 3.449722 2.814797 2.897434 3.326291 13 C 1.623604 2.221562 2.221133 2.606521 3.353719 14 H 3.311935 4.228723 3.325628 3.860792 4.127559 15 H 2.253996 2.578556 2.515933 3.551821 4.215796 16 H 2.224814 2.484124 3.105521 2.892609 3.851455 6 7 8 9 10 6 H 0.000000 7 C 2.221605 0.000000 8 H 2.484304 1.106017 0.000000 9 H 2.578444 1.097976 1.772541 0.000000 10 C 3.449701 1.497636 2.162210 2.175117 0.000000 11 H 4.228656 2.230636 2.985763 2.448760 1.082076 12 C 3.880611 2.419922 2.764844 3.358408 1.341202 13 C 3.358729 2.694015 2.680913 3.789196 2.419974 14 H 4.887783 3.442260 3.816196 4.295649 2.143100 15 H 4.260059 3.789199 3.734970 4.882104 3.358437 16 H 3.374485 2.680960 2.213848 3.735005 2.764830 11 12 13 14 15 11 H 0.000000 12 C 2.143106 0.000000 13 C 3.442314 1.497648 0.000000 14 H 2.551443 1.082077 2.230627 0.000000 15 H 4.295676 2.175108 1.097982 2.448712 0.000000 16 H 3.816152 2.162188 1.106023 2.985728 1.772535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457171 4.4638366 2.6832417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264974688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.826096146992E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028967228 -0.004395514 0.014630933 2 1 0.000385684 0.001128116 -0.000143960 3 1 0.000328603 0.001296441 0.000544345 4 6 0.028985430 0.004355169 0.014647382 5 1 0.000326540 -0.001294129 0.000545802 6 1 0.000382569 -0.001129444 -0.000143671 7 6 -0.027165749 -0.007406587 -0.014603642 8 1 0.000384697 0.001042119 -0.000655745 9 1 -0.001634228 -0.000378592 -0.001420612 10 6 -0.002830349 -0.000634456 -0.001534346 11 1 0.001534396 0.000783261 0.003165225 12 6 -0.002821072 0.000633554 -0.001530378 13 6 -0.027128576 0.007448493 -0.014592359 14 1 0.001534597 -0.000787019 0.003166030 15 1 -0.001632022 0.000381064 -0.001419351 16 1 0.000382251 -0.001042475 -0.000655652 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985430 RMS 0.009380962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625380 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252021 -0.772435 -0.145982 2 1 0 -2.083035 -1.167480 0.458942 3 1 0 -1.388347 -1.161343 -1.168901 4 6 0 -1.250383 0.774874 -0.146214 5 1 0 -1.385558 1.163744 -1.169299 6 1 0 -2.080737 1.171865 0.458334 7 6 0 0.116230 1.343235 0.428832 8 1 0 0.165150 1.115388 1.512279 9 1 0 0.150652 2.438817 0.338195 10 6 0 1.239656 0.669031 -0.305829 11 1 0 1.935916 1.279674 -0.864294 12 6 0 1.238242 -0.671449 -0.305911 13 6 0 0.113528 -1.343451 0.428813 14 1 0 1.933197 -1.283479 -0.864486 15 1 0 0.145800 -2.439099 0.338129 16 1 0 0.163054 -1.115758 1.512270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101171 0.000000 3 H 1.102814 1.769887 0.000000 4 C 1.547310 2.198241 2.194051 0.000000 5 H 2.194038 2.927840 2.325089 1.102812 0.000000 6 H 2.198243 2.339346 2.927654 1.101167 1.769895 7 C 2.584296 3.337868 3.330078 1.587874 2.200365 8 H 2.884801 3.372735 3.845203 2.206871 3.098047 9 H 3.537522 4.243739 4.195356 2.228510 2.501658 10 C 2.883024 3.872715 3.316860 2.497393 2.807502 11 H 3.858764 4.887891 4.135465 3.304990 3.337463 12 C 2.497435 3.444115 2.807796 2.882812 3.316278 13 C 1.587820 2.203807 2.200337 2.584223 3.329752 14 H 3.305000 4.230253 3.337700 3.858486 4.134725 15 H 2.228460 2.568914 2.501481 3.537448 4.194982 16 H 2.206832 2.481349 3.098000 2.884937 3.845145 6 7 8 9 10 6 H 0.000000 7 C 2.203838 0.000000 8 H 2.481531 1.108226 0.000000 9 H 2.568793 1.099864 1.769223 0.000000 10 C 3.444095 1.502119 2.158544 2.175509 0.000000 11 H 4.230185 2.233265 2.968282 2.444741 1.081455 12 C 3.872660 2.420271 2.765887 3.357303 1.340481 13 C 3.338036 2.686688 2.687462 3.783536 2.420320 14 H 4.887764 3.445819 3.811766 4.298767 2.146018 15 H 4.243934 3.783537 3.743445 4.877919 3.357332 16 H 3.373217 2.687504 2.231146 3.743475 2.765868 11 12 13 14 15 11 H 0.000000 12 C 2.146025 0.000000 13 C 3.445868 1.502128 0.000000 14 H 2.563154 1.081457 2.233252 0.000000 15 H 4.298792 2.175501 1.099868 2.444695 0.000000 16 H 3.811717 2.158523 1.108231 2.968250 1.769219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737454 4.5252057 2.7019298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575154130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000334 0.000000 0.000500 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) = 0.400360659600E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017373958 -0.001137088 0.009675373 2 1 0.000353787 0.000801185 0.000068849 3 1 0.000233396 0.000994275 0.000392333 4 6 0.017381350 0.001116644 0.009686918 5 1 0.000231525 -0.000992231 0.000393454 6 1 0.000351682 -0.000802019 0.000069291 7 6 -0.015886318 -0.002828700 -0.010335266 8 1 0.000229396 0.001029657 -0.000538154 9 1 -0.001222266 -0.000110340 -0.001344483 10 6 -0.002312958 -0.000275938 -0.000582359 11 1 0.001213232 0.000486921 0.002650507 12 6 -0.002303686 0.000274183 -0.000578474 13 6 -0.015863287 0.002850990 -0.010327654 14 1 0.001213942 -0.000489801 0.002651245 15 1 -0.001221139 0.000112195 -0.001343630 16 1 0.000227386 -0.001029934 -0.000537951 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381350 RMS 0.005718940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012942 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237653 -0.772431 -0.136933 2 1 0 -2.079156 -1.158911 0.461857 3 1 0 -1.386955 -1.149854 -1.164683 4 6 0 -1.236013 0.774856 -0.137154 5 1 0 -1.384191 1.152283 -1.165067 6 1 0 -2.076882 1.163289 0.461258 7 6 0 0.103142 1.342809 0.418411 8 1 0 0.168120 1.131487 1.506310 9 1 0 0.136480 2.439366 0.318222 10 6 0 1.237404 0.668758 -0.305651 11 1 0 1.953257 1.285242 -0.831414 12 6 0 1.236002 -0.671180 -0.305728 13 6 0 0.100458 -1.343008 0.418399 14 1 0 1.950553 -1.289088 -0.831595 15 1 0 0.131635 -2.439627 0.318164 16 1 0 0.165994 -1.131863 1.506303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102744 0.000000 3 H 1.104993 1.767727 0.000000 4 C 1.547288 2.192980 2.187032 0.000000 5 H 2.187021 2.910580 2.302139 1.104994 0.000000 6 H 2.192977 2.322201 2.910380 1.102741 1.767731 7 C 2.565225 3.320078 3.307559 1.557100 2.180794 8 H 2.881206 3.374471 3.841482 2.190833 3.089718 9 H 3.522932 4.228152 4.171614 2.204926 2.483781 10 C 2.869041 3.863808 3.306440 2.481418 2.800920 11 H 3.859822 4.889456 4.147020 3.303624 3.356719 12 C 2.481474 3.437636 2.801220 2.868849 3.305888 13 C 1.557079 2.187807 2.180793 2.565179 3.307269 14 H 3.303656 4.234208 3.356976 3.859574 4.146325 15 H 2.204905 2.558999 2.483640 3.522879 4.171274 16 H 2.190808 2.476347 3.089683 2.881346 3.841434 6 7 8 9 10 6 H 0.000000 7 C 2.187823 0.000000 8 H 2.476526 1.110137 0.000000 9 H 2.558868 1.101629 1.767231 0.000000 10 C 3.437615 1.505045 2.154226 2.176305 0.000000 11 H 4.234134 2.233450 2.945388 2.440152 1.081168 12 C 3.863773 2.421549 2.770102 3.357642 1.339939 13 C 3.320267 2.685819 2.703934 3.783872 2.421590 14 H 4.889361 3.449974 3.808156 4.302825 2.149037 15 H 4.228360 3.783872 3.763758 4.878995 3.357667 16 H 3.374957 2.703972 2.263351 3.763786 2.770078 11 12 13 14 15 11 H 0.000000 12 C 2.149043 0.000000 13 C 3.450014 1.505049 0.000000 14 H 2.574331 1.081170 2.233437 0.000000 15 H 4.302846 2.176298 1.101631 2.440112 0.000000 16 H 3.808100 2.154206 1.110141 2.945358 1.767229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973132 4.5841241 2.7155830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561545968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165582773178E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005270215 0.000923146 0.004423397 2 1 0.000194731 0.000368573 0.000234629 3 1 -0.000044163 0.000541690 0.000228305 4 6 0.005265949 -0.000924999 0.004428155 5 1 -0.000045669 -0.000539952 0.000228861 6 1 0.000193588 -0.000368842 0.000235103 7 6 -0.004780791 0.001784576 -0.005698613 8 1 0.000159385 0.001036279 -0.000374939 9 1 -0.000623897 0.000132649 -0.001187750 10 6 -0.000908908 0.000043942 0.000582673 11 1 0.000731013 0.000037190 0.001785860 12 6 -0.000900784 -0.000047741 0.000586359 13 6 -0.004776538 -0.001779338 -0.005696471 14 1 0.000732315 -0.000038840 0.001786689 15 1 -0.000623991 -0.000131646 -0.001187465 16 1 0.000157546 -0.001036687 -0.000374793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698613 RMS 0.002190794 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014469589 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91540 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232863 -0.770683 -0.128971 2 1 0 -2.075699 -1.153318 0.471869 3 1 0 -1.394406 -1.140304 -1.159192 4 6 0 -1.231237 0.773116 -0.129185 5 1 0 -1.391681 1.142785 -1.159563 6 1 0 -2.073451 1.157692 0.471284 7 6 0 0.097613 1.350887 0.406045 8 1 0 0.172319 1.165164 1.498703 9 1 0 0.125416 2.446378 0.281433 10 6 0 1.237146 0.668623 -0.301903 11 1 0 1.976028 1.285502 -0.794855 12 6 0 1.235764 -0.671057 -0.301970 13 6 0 0.094926 -1.351082 0.406035 14 1 0 1.973364 -1.289402 -0.795009 15 1 0 0.120553 -2.446622 0.281376 16 1 0 0.170133 -1.165556 1.498696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103536 0.000000 3 H 1.106377 1.767679 0.000000 4 C 1.543800 2.187585 2.179155 0.000000 5 H 2.179151 2.898541 2.283090 1.106380 0.000000 6 H 2.187584 2.311011 2.898334 1.103534 1.767681 7 C 2.560756 3.316423 3.298806 1.544711 2.170814 8 H 2.893331 3.388707 3.851522 2.184878 3.084312 9 H 3.516083 4.223622 4.153258 2.192925 2.465240 10 C 2.863992 3.859162 3.306392 2.476624 2.805555 11 H 3.868886 4.895807 4.168585 3.315450 3.390405 12 C 2.476686 3.434703 2.805854 2.863841 3.305897 13 C 1.544706 2.180609 2.170823 2.560739 3.298555 14 H 3.315504 4.244810 3.390683 3.868691 4.167968 15 H 2.192918 2.555864 2.465117 3.516050 4.152950 16 H 2.184863 2.469470 3.084281 2.893490 3.851498 6 7 8 9 10 6 H 0.000000 7 C 2.180619 0.000000 8 H 2.469642 1.110845 0.000000 9 H 2.555733 1.102906 1.767897 0.000000 10 C 3.434685 1.505062 2.150021 2.176382 0.000000 11 H 4.244730 2.230444 2.920318 2.435323 1.081429 12 C 3.859164 2.425888 2.782992 3.360303 1.339681 13 C 3.316634 2.701971 2.744341 3.799626 2.425913 14 H 4.895762 3.454287 3.811794 4.304613 2.149194 15 H 4.223836 3.799624 3.811766 4.893003 3.360319 16 H 3.389207 2.744382 2.330721 3.811798 2.782964 11 12 13 14 15 11 H 0.000000 12 C 2.149198 0.000000 13 C 3.454310 1.505063 0.000000 14 H 2.574906 1.081431 2.230435 0.000000 15 H 4.304627 2.176377 1.102907 2.435297 0.000000 16 H 3.811735 2.149999 1.110848 2.920285 1.767896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963378 4.6134802 2.7083745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165469726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588049136979E-03 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126108 0.000309274 0.001844019 2 1 0.000076213 0.000070332 0.000304183 3 1 -0.000301391 0.000150487 0.000177899 4 6 -0.000130968 -0.000304888 0.001845592 5 1 -0.000302332 -0.000149178 0.000178112 6 1 0.000075712 -0.000070477 0.000304597 7 6 -0.000437460 0.003137923 -0.003416814 8 1 0.000069711 0.000932636 -0.000337035 9 1 -0.000154786 0.000055422 -0.000940445 10 6 0.000617731 0.000144559 0.001529485 11 1 0.000259426 -0.000240170 0.000835629 12 6 0.000622645 -0.000149397 0.001532636 13 6 -0.000441683 -0.003138115 -0.003416821 14 1 0.000260524 0.000239722 0.000836587 15 1 -0.000155135 -0.000055071 -0.000940581 16 1 0.000067900 -0.000933061 -0.000337042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416821 RMS 0.001135646 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029661809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16574 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234663 -0.770172 -0.122836 2 1 0 -2.072671 -1.151169 0.486442 3 1 0 -1.410147 -1.136334 -1.152460 4 6 0 -1.233051 0.772621 -0.123044 5 1 0 -1.407457 1.138871 -1.152822 6 1 0 -2.070442 1.155535 0.485877 7 6 0 0.096401 1.361689 0.393604 8 1 0 0.174508 1.203532 1.490340 9 1 0 0.121053 2.454357 0.240759 10 6 0 1.239947 0.668499 -0.295303 11 1 0 1.993572 1.281536 -0.770769 12 6 0 1.238580 -0.670948 -0.295358 13 6 0 0.093697 -1.361883 0.393595 14 1 0 1.990947 -1.285478 -0.770892 15 1 0 0.116164 -2.454593 0.240694 16 1 0 0.172246 -1.203941 1.490333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106795 1.767811 0.000000 4 C 1.542794 2.185727 2.176045 0.000000 5 H 2.176046 2.893783 2.275206 1.106797 0.000000 6 H 2.185728 2.306706 2.893580 1.103916 1.767813 7 C 2.565789 3.320835 3.301533 1.543168 2.168564 8 H 2.912663 3.406206 3.869172 2.184013 3.081087 9 H 3.516782 4.227600 4.144720 2.189563 2.451309 10 C 2.867615 3.859502 3.318907 2.481176 2.822293 11 H 3.879539 4.902343 4.192504 3.330111 3.425392 12 C 2.481238 3.436016 2.822581 2.867498 3.318463 13 C 1.543167 2.178571 2.168573 2.565792 3.301309 14 H 3.330176 4.255809 3.425679 3.879386 4.191955 15 H 2.189557 2.559355 2.451186 3.516759 4.144428 16 H 2.184001 2.459722 3.081054 2.912841 3.869173 6 7 8 9 10 6 H 0.000000 7 C 2.178582 0.000000 8 H 2.459888 1.110829 0.000000 9 H 2.559232 1.103583 1.768862 0.000000 10 C 3.436004 1.504262 2.147077 2.174529 0.000000 11 H 4.255730 2.227431 2.903048 2.430026 1.081588 12 C 3.859533 2.431225 2.799042 3.362116 1.339448 13 C 3.321056 2.723573 2.791188 3.819398 2.431239 14 H 4.902335 3.457289 3.822013 4.301896 2.146675 15 H 4.227811 3.819395 3.866121 4.908953 3.362125 16 H 3.406715 2.791240 2.407474 3.866161 2.799021 11 12 13 14 15 11 H 0.000000 12 C 2.146677 0.000000 13 C 3.457302 1.504262 0.000000 14 H 2.567016 1.081589 2.227425 0.000000 15 H 4.301904 2.174525 1.103584 2.430009 0.000000 16 H 3.821964 2.147055 1.110833 2.903009 1.768862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809691 4.6164846 2.6887193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095174915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137892334834E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514375 -0.000000431 0.001321732 2 1 0.000087371 0.000042481 0.000275559 3 1 -0.000315293 0.000065314 0.000180534 4 6 -0.000516890 0.000003568 0.001323084 5 1 -0.000315910 -0.000064300 0.000180762 6 1 0.000087125 -0.000042735 0.000275931 7 6 -0.000190437 0.002408405 -0.002750369 8 1 0.000014577 0.000741697 -0.000326726 9 1 -0.000065639 -0.000061632 -0.000736815 10 6 0.000769624 0.000061864 0.001576707 11 1 0.000217105 -0.000129709 0.000456752 12 6 0.000772197 -0.000065183 0.001579249 13 6 -0.000194449 -0.002408581 -0.002750074 14 1 0.000217662 0.000129319 0.000457440 15 1 -0.000065666 0.000061905 -0.000736944 16 1 0.000013001 -0.000741982 -0.000326823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750369 RMS 0.000917603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025172480 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42637 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237411 -0.769971 -0.116809 2 1 0 -2.068975 -1.149131 0.503043 3 1 0 -1.428778 -1.133731 -1.144692 4 6 0 -1.235809 0.772433 -0.117010 5 1 0 -1.426117 1.136324 -1.145045 6 1 0 -2.066759 1.153485 0.502501 7 6 0 0.095425 1.371958 0.380560 8 1 0 0.175583 1.242064 1.480877 9 1 0 0.117802 2.460869 0.199164 10 6 0 1.243761 0.668341 -0.287864 11 1 0 2.009792 1.277628 -0.749250 12 6 0 1.242404 -0.670803 -0.287908 13 6 0 0.092702 -1.372153 0.380552 14 1 0 2.007195 -1.281608 -0.749345 15 1 0 0.112893 -2.461097 0.199092 16 1 0 0.173238 -1.242487 1.480872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107017 1.767801 0.000000 4 C 1.542405 2.184271 2.174127 0.000000 5 H 2.174130 2.890115 2.270057 1.107019 0.000000 6 H 2.184273 2.302618 2.889917 1.104297 1.767802 7 C 2.571320 3.324984 3.305762 1.542462 2.167506 8 H 2.932138 3.422282 3.887414 2.183076 3.077676 9 H 3.517779 4.231600 4.137512 2.187018 2.438238 10 C 2.873015 3.860435 3.335278 2.487628 2.842889 11 H 3.890626 4.908537 4.218386 3.344977 3.461515 12 C 2.487688 3.437969 2.843166 2.872921 3.334876 13 C 1.542463 2.176600 2.167514 2.571333 3.305558 14 H 3.345048 4.266285 3.461803 3.890502 4.217891 15 H 2.187011 2.564017 2.438115 3.517759 4.137232 16 H 2.183068 2.447935 3.077640 2.932327 3.887431 6 7 8 9 10 6 H 0.000000 7 C 2.176612 0.000000 8 H 2.448094 1.110854 0.000000 9 H 2.563898 1.104143 1.769637 0.000000 10 C 3.437963 1.503511 2.144437 2.172127 0.000000 11 H 4.266211 2.224898 2.887742 2.424700 1.082086 12 C 3.860484 2.436243 2.815274 3.362935 1.339144 13 C 3.325206 2.744112 2.837554 3.837393 2.436254 14 H 4.908554 3.460197 3.833747 4.298326 2.144317 15 H 4.231801 3.837388 3.919222 4.921968 3.362940 16 H 3.422789 2.837616 2.484552 3.919272 2.815264 11 12 13 14 15 11 H 0.000000 12 C 2.144319 0.000000 13 C 3.460206 1.503511 0.000000 14 H 2.559237 1.082087 2.224893 0.000000 15 H 4.298330 2.172123 1.104144 2.424687 0.000000 16 H 3.833713 2.144416 1.110856 2.887697 1.769636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664774 4.6144390 2.6679558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858115445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = -0.715424006216E-03 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454427 -0.000026392 0.001008298 2 1 0.000091148 0.000038026 0.000213686 3 1 -0.000255713 0.000046731 0.000171200 4 6 -0.000455803 0.000028259 0.001009452 5 1 -0.000256149 -0.000045997 0.000171430 6 1 0.000091050 -0.000038323 0.000213985 7 6 -0.000134408 0.001726722 -0.002148801 8 1 0.000000576 0.000566484 -0.000314913 9 1 -0.000045278 -0.000124003 -0.000555378 10 6 0.000644377 0.000059019 0.001279345 11 1 0.000156103 -0.000088448 0.000344503 12 6 0.000645568 -0.000061152 0.001281137 13 6 -0.000137646 -0.001726710 -0.002148451 14 1 0.000156392 0.000088174 0.000344949 15 1 -0.000045097 0.000124239 -0.000555427 16 1 -0.000000692 -0.000566630 -0.000315014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148801 RMS 0.000705650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033009368 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68764 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240353 -0.769768 -0.110753 2 1 0 -2.064821 -1.147094 0.520252 3 1 0 -1.448165 -1.131471 -1.136349 4 6 0 -1.238758 0.772240 -0.110947 5 1 0 -1.445532 1.134120 -1.136692 6 1 0 -2.062616 1.151433 0.519735 7 6 0 0.094452 1.381557 0.367255 8 1 0 0.176397 1.280134 1.470499 9 1 0 0.114706 2.465942 0.157530 10 6 0 1.247827 0.668174 -0.280243 11 1 0 2.025684 1.274056 -0.727364 12 6 0 1.246476 -0.670647 -0.280276 13 6 0 0.091710 -1.381750 0.367250 14 1 0 2.023109 -1.278072 -0.727436 15 1 0 0.109781 -2.466162 0.157454 16 1 0 0.173968 -1.280567 1.470494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107187 1.767721 0.000000 4 C 1.542009 2.182805 2.172422 0.000000 5 H 2.172427 2.886680 2.265593 1.107188 0.000000 6 H 2.182807 2.298528 2.886488 1.104667 1.767723 7 C 2.576508 3.328655 3.309955 1.541880 2.166710 8 H 2.951210 3.437654 3.905214 2.182107 3.073990 9 H 3.518236 4.235084 4.130142 2.184622 2.425511 10 C 2.878792 3.861299 3.352613 2.494513 2.864401 11 H 3.901848 4.914341 4.245169 3.359817 3.498067 12 C 2.494570 3.439846 2.864666 2.878712 3.352244 13 C 1.541882 2.174650 2.166718 2.576527 3.309766 14 H 3.359888 4.276102 3.498349 3.901745 4.244717 15 H 2.184616 2.569135 2.425391 3.518216 4.129871 16 H 2.182100 2.435765 3.073951 2.951401 3.905241 6 7 8 9 10 6 H 0.000000 7 C 2.174661 0.000000 8 H 2.435918 1.110922 0.000000 9 H 2.569019 1.104666 1.770263 0.000000 10 C 3.439845 1.502812 2.141858 2.169696 0.000000 11 H 4.276036 2.222477 2.872368 2.419807 1.082623 12 C 3.861358 2.440901 2.831224 3.363149 1.338821 13 C 3.328872 2.763308 2.882700 3.853472 2.440910 14 H 4.914374 3.462901 3.845215 4.294509 2.142175 15 H 4.235274 3.853464 3.970297 4.932106 3.363151 16 H 3.438150 2.882769 2.560702 3.970354 2.831226 11 12 13 14 15 11 H 0.000000 12 C 2.142177 0.000000 13 C 3.462909 1.502811 0.000000 14 H 2.552129 1.082624 2.222473 0.000000 15 H 4.294510 2.169690 1.104667 2.419796 0.000000 16 H 3.845195 2.141839 1.110924 2.872320 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537193 4.6108836 2.6477844 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652303860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = -0.115107151046E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330198 -0.000038460 0.000743664 2 1 0.000084737 0.000030964 0.000149533 3 1 -0.000185129 0.000036644 0.000150351 4 6 -0.000330927 0.000039531 0.000744549 5 1 -0.000185433 -0.000036152 0.000150561 6 1 0.000084722 -0.000031247 0.000149740 7 6 -0.000090142 0.001209378 -0.001582725 8 1 -0.000004954 0.000418106 -0.000293865 9 1 -0.000031587 -0.000160654 -0.000395096 10 6 0.000468286 0.000067514 0.000958280 11 1 0.000090728 -0.000069971 0.000268410 12 6 0.000468744 -0.000068881 0.000959367 13 6 -0.000092537 -0.001209272 -0.001582427 14 1 0.000090881 0.000069826 0.000268677 15 1 -0.000031289 0.000160820 -0.000395087 16 1 -0.000005903 -0.000418147 -0.000293933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582725 RMS 0.000516462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045023787 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94896 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243254 -0.769566 -0.104658 2 1 0 -2.060281 -1.145109 0.537603 3 1 0 -1.467639 -1.129335 -1.127610 4 6 0 -1.241665 0.772046 -0.104844 5 1 0 -1.465031 1.132035 -1.127943 6 1 0 -2.058084 1.149430 0.537110 7 6 0 0.093485 1.390732 0.353808 8 1 0 0.177115 1.318172 1.459299 9 1 0 0.111706 2.469817 0.115792 10 6 0 1.251859 0.668004 -0.272527 11 1 0 2.041128 1.270699 -0.704990 12 6 0 1.250513 -0.670487 -0.272552 13 6 0 0.090724 -1.390923 0.353805 14 1 0 2.038567 -1.274750 -0.705044 15 1 0 0.106770 -2.470028 0.115716 16 1 0 0.174602 -1.318608 1.459295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107345 1.767599 0.000000 4 C 1.541613 2.181365 2.170797 0.000000 5 H 2.170803 2.883357 2.261371 1.107346 0.000000 6 H 2.181367 2.294540 2.883173 1.105017 1.767601 7 C 2.581463 3.332113 3.313977 1.541351 2.165984 8 H 2.970195 3.453001 3.922703 2.181224 3.070035 9 H 3.518255 4.238294 4.122411 2.182366 2.413014 10 C 2.884506 3.861860 3.370054 2.501321 2.885924 11 H 3.912830 4.919524 4.272027 3.374250 3.534299 12 C 2.501375 3.441362 2.886176 2.884437 3.369712 13 C 1.541353 2.172793 2.165991 2.581483 3.313800 14 H 3.374319 4.285037 3.534571 3.912740 4.271611 15 H 2.182361 2.574783 2.412899 3.518233 4.122148 16 H 2.181218 2.423700 3.069993 2.970384 3.922735 6 7 8 9 10 6 H 0.000000 7 C 2.172803 0.000000 8 H 2.423844 1.111022 0.000000 9 H 2.574668 1.105173 1.770756 0.000000 10 C 3.441367 1.502153 2.139396 2.167319 0.000000 11 H 4.284980 2.220084 2.856737 2.415416 1.083148 12 C 3.861925 2.445336 2.847149 3.362916 1.338492 13 C 3.332322 2.781657 2.927247 3.868127 2.445344 14 H 4.919567 3.465445 3.856505 4.290495 2.140157 15 H 4.238471 3.868117 4.020027 4.939847 3.362916 16 H 3.453480 2.927321 2.636781 4.020090 2.847160 11 12 13 14 15 11 H 0.000000 12 C 2.140159 0.000000 13 C 3.465452 1.502152 0.000000 14 H 2.545450 1.083149 2.220079 0.000000 15 H 4.290494 2.167313 1.105174 2.415405 0.000000 16 H 3.856496 2.139379 1.111024 2.856686 1.770755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416877 4.6071139 2.6284038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491319586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146038403003E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199741 -0.000050178 0.000507276 2 1 0.000074927 0.000024231 0.000090651 3 1 -0.000117957 0.000028895 0.000126514 4 6 -0.000200085 0.000050766 0.000507855 5 1 -0.000118155 -0.000028600 0.000126691 6 1 0.000074953 -0.000024474 0.000090767 7 6 -0.000049040 0.000808315 -0.001062465 8 1 -0.000009141 0.000290518 -0.000272683 9 1 -0.000019956 -0.000186862 -0.000253188 10 6 0.000290352 0.000076915 0.000666029 11 1 0.000031671 -0.000056959 0.000196973 12 6 0.000290442 -0.000077730 0.000666584 13 6 -0.000050650 -0.000808214 -0.001062253 14 1 0.000031761 0.000056927 0.000197121 15 1 -0.000019582 0.000186948 -0.000253159 16 1 -0.000009800 -0.000290498 -0.000272713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062465 RMS 0.000351507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066012315 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21028 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245984 -0.769377 -0.098533 2 1 0 -2.055361 -1.143168 0.554906 3 1 0 -1.486902 -1.127251 -1.118557 4 6 0 -1.244400 0.771863 -0.098713 5 1 0 -1.484317 1.130000 -1.118882 6 1 0 -2.053170 1.147471 0.554434 7 6 0 0.092537 1.399659 0.340286 8 1 0 0.177755 1.356509 1.447305 9 1 0 0.108816 2.472622 0.073851 10 6 0 1.255704 0.667835 -0.264722 11 1 0 2.055915 1.267473 -0.682359 12 6 0 1.254360 -0.670327 -0.264741 13 6 0 0.089757 -1.399848 0.340284 14 1 0 2.053366 -1.271556 -0.682400 15 1 0 0.103871 -2.472825 0.073777 16 1 0 0.175157 -1.356947 1.447302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 H 1.107503 1.767449 0.000000 4 C 1.541241 2.179958 2.169222 0.000000 5 H 2.169228 2.880095 2.257252 1.107505 0.000000 6 H 2.179960 2.290640 2.879916 1.105347 1.767451 7 C 2.586294 3.335490 3.317849 1.540859 2.165261 8 H 2.989321 3.468655 3.940025 2.180483 3.065796 9 H 3.517920 4.241345 4.114272 2.180264 2.400691 10 C 2.889920 3.861952 3.387220 2.507769 2.907044 11 H 3.923282 4.923880 4.298432 3.387971 3.569691 12 C 2.507819 3.442332 2.907284 2.889859 3.386899 13 C 1.540862 2.171054 2.165267 2.586315 3.317681 14 H 3.388037 4.292907 3.569952 3.923202 4.298045 15 H 2.180260 2.581038 2.400581 3.517895 4.114015 16 H 2.180478 2.411904 3.065752 2.989505 3.940058 6 7 8 9 10 6 H 0.000000 7 C 2.171063 0.000000 8 H 2.412041 1.111133 0.000000 9 H 2.580924 1.105668 1.771112 0.000000 10 C 3.442342 1.501519 2.137121 2.165004 0.000000 11 H 4.292858 2.217685 2.840930 2.411521 1.083662 12 C 3.862020 2.449640 2.863259 3.362298 1.338163 13 C 3.335691 2.799509 2.971657 3.881672 2.449649 14 H 4.923931 3.467871 3.867854 4.286264 2.138213 15 H 4.241509 3.881660 4.068886 4.945449 3.362297 16 H 3.469116 2.971732 2.713458 4.068952 2.863276 11 12 13 14 15 11 H 0.000000 12 C 2.138215 0.000000 13 C 3.467878 1.501519 0.000000 14 H 2.539030 1.083663 2.217680 0.000000 15 H 4.286262 2.164998 1.105669 2.411510 0.000000 16 H 3.867853 2.137105 1.111135 2.840879 1.771111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296633 4.6038781 2.6098732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376855569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = -0.165849449559E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086659 -0.000060437 0.000298328 2 1 0.000063683 0.000018354 0.000039129 3 1 -0.000058689 0.000022367 0.000102781 4 6 -0.000086748 0.000060716 0.000298597 5 1 -0.000058800 -0.000022233 0.000102912 6 1 0.000063722 -0.000018543 0.000039164 7 6 -0.000013268 0.000482682 -0.000597468 8 1 -0.000012748 0.000177291 -0.000252968 9 1 -0.000010136 -0.000206392 -0.000126966 10 6 0.000135131 0.000085443 0.000405772 11 1 -0.000016769 -0.000045882 0.000130964 12 6 0.000135050 -0.000085833 0.000406004 13 6 -0.000014200 -0.000482647 -0.000597368 14 1 -0.000016709 0.000045942 0.000131033 15 1 -0.000009714 0.000206422 -0.000126941 16 1 -0.000013146 -0.000177250 -0.000252973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597468 RMS 0.000211647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109148807 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47162 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248501 -0.769207 -0.092383 2 1 0 -2.050061 -1.141261 0.572112 3 1 0 -1.505864 -1.125203 -1.109218 4 6 0 -1.246921 0.771698 -0.092559 5 1 0 -1.503294 1.127996 -1.109540 6 1 0 -2.047878 1.145550 0.571652 7 6 0 0.091611 1.408391 0.326709 8 1 0 0.178308 1.395217 1.434489 9 1 0 0.106046 2.474378 0.031699 10 6 0 1.259313 0.667668 -0.256827 11 1 0 2.069985 1.264346 -0.659574 12 6 0 1.257971 -0.670169 -0.256843 13 6 0 0.088813 -1.408578 0.326709 14 1 0 2.067446 -1.268460 -0.659607 15 1 0 0.101096 -2.474572 0.031625 16 1 0 0.175628 -1.395658 1.434484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767280 0.000000 4 C 1.540906 2.178585 2.167690 0.000000 5 H 2.167696 2.876879 2.253200 1.107666 0.000000 6 H 2.178587 2.286812 2.876703 1.105655 1.767282 7 C 2.591037 3.338818 3.321583 1.540400 2.164522 8 H 3.008629 3.484687 3.957195 2.179892 3.061253 9 H 3.517248 4.244253 4.105718 2.178320 2.388544 10 C 2.894958 3.861518 3.403992 2.513765 2.927630 11 H 3.933115 4.927350 4.324213 3.400893 3.604079 12 C 2.513813 3.442697 2.927863 2.894901 3.403685 13 C 1.540403 2.169438 2.164528 2.591057 3.321419 14 H 3.400956 4.299671 3.604333 3.933042 4.323844 15 H 2.178316 2.587918 2.388439 3.517221 4.105462 16 H 2.179887 2.400437 3.061206 3.008810 3.957229 6 7 8 9 10 6 H 0.000000 7 C 2.169446 0.000000 8 H 2.400567 1.111245 0.000000 9 H 2.587803 1.106149 1.771336 0.000000 10 C 3.442711 1.500904 2.135052 2.162746 0.000000 11 H 4.299631 2.215280 2.825008 2.408130 1.084168 12 C 3.861590 2.453842 2.879600 3.361303 1.337838 13 C 3.339014 2.816970 3.016032 3.894184 2.453850 14 H 4.927406 3.470198 3.879337 4.281801 2.136329 15 H 4.244408 3.894171 4.116947 4.948952 3.361301 16 H 3.485139 3.016109 2.790876 4.117016 2.879621 11 12 13 14 15 11 H 0.000000 12 C 2.136331 0.000000 13 C 3.470205 1.500903 0.000000 14 H 2.532807 1.084169 2.215275 0.000000 15 H 4.281798 2.162740 1.106150 2.408120 0.000000 16 H 3.879341 2.135038 1.111247 2.824956 1.771334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174358 4.6014132 2.5921991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309573978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = -0.175961108070E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001380 -0.000068590 0.000115887 2 1 0.000052043 0.000013358 -0.000004989 3 1 -0.000008369 0.000016740 0.000080567 4 6 0.000001478 0.000068628 0.000115861 5 1 -0.000008412 -0.000016728 0.000080616 6 1 0.000052053 -0.000013481 -0.000005003 7 6 0.000016641 0.000211547 -0.000190432 8 1 -0.000015778 0.000075334 -0.000233870 9 1 -0.000002028 -0.000219718 -0.000015175 10 6 0.000011327 0.000092970 0.000175738 11 1 -0.000055134 -0.000036377 0.000072250 12 6 0.000011156 -0.000093036 0.000175771 13 6 0.000016264 -0.000211604 -0.000190436 14 1 -0.000055089 0.000036511 0.000072274 15 1 -0.000001579 0.000219739 -0.000015164 16 1 -0.000015952 -0.000075293 -0.000233895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233895 RMS 0.000105591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227927083 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73297 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500040 -0.682163 -0.256129 2 1 0 -2.001694 -1.247502 0.519698 3 1 0 -1.310704 -1.244786 -1.162762 4 6 0 -1.498554 0.685011 -0.256429 5 1 0 -1.307863 1.246819 -1.163279 6 1 0 -1.998841 1.251837 0.519195 7 6 0 0.371719 1.414777 0.518533 8 1 0 0.024662 1.036155 1.475280 9 1 0 0.247134 2.483669 0.408821 10 6 0 1.232794 0.710209 -0.278468 11 1 0 1.816021 1.218449 -1.046333 12 6 0 1.231264 -0.712576 -0.278575 13 6 0 0.368838 -1.415453 0.518480 14 1 0 1.813225 -1.221932 -1.046662 15 1 0 0.241979 -2.484061 0.408559 16 1 0 0.023023 -1.036332 1.475485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083131 0.000000 3 H 1.083687 1.818831 0.000000 4 C 1.367175 2.142460 2.140291 0.000000 5 H 2.140286 3.087953 2.491606 1.083683 0.000000 6 H 2.142495 2.499341 3.087983 1.083130 1.818845 7 C 2.915603 3.566627 3.567993 2.151986 2.382792 8 H 2.876649 3.199117 3.734322 2.332875 2.963443 9 H 3.676583 4.357885 4.335679 2.593290 2.533636 10 C 3.067178 3.864145 3.327666 2.731553 2.743315 11 H 3.902949 4.807112 3.982147 3.448900 3.126201 12 C 2.731565 3.372744 2.743471 3.066862 3.327024 13 C 2.151845 2.376475 2.382554 2.915405 3.567538 14 H 3.448771 4.124045 3.126169 3.902407 3.981146 15 H 2.592928 2.564273 2.532919 3.676232 4.334991 16 H 2.333161 2.248911 2.963550 2.877107 3.734583 6 7 8 9 10 6 H 0.000000 7 C 2.376153 0.000000 8 H 2.248373 1.085895 0.000000 9 H 2.563980 1.081707 1.811664 0.000000 10 C 3.372401 1.368603 2.154403 2.142207 0.000000 11 H 4.123732 2.138541 3.098504 2.485893 1.089991 12 C 3.863797 2.428956 2.754987 3.414236 1.422786 13 C 3.566558 2.830231 2.654111 3.902562 2.428988 14 H 4.806588 3.388216 3.828591 4.278149 2.158748 15 H 4.357803 3.902546 3.684703 4.967733 3.414247 16 H 3.199709 2.654294 2.072487 3.684889 2.755050 11 12 13 14 15 11 H 0.000000 12 C 2.158762 0.000000 13 C 3.388277 1.368616 0.000000 14 H 2.440383 1.089992 2.138545 0.000000 15 H 4.278189 2.142194 1.081711 2.485851 0.000000 16 H 3.828635 2.154389 1.085901 3.098468 1.811682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834265 3.8274425 2.4373618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259177298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000875 0.000000 -0.002917 Rot= 0.999999 0.000001 0.001452 0.000000 Ang= 0.17 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) = 0.111876173526 A.U. after 17 cycles NFock= 16 Conv=0.96D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010444373 0.002469536 -0.004170182 2 1 0.000451740 -0.000022083 0.000055584 3 1 0.000351631 -0.000022176 0.000289664 4 6 -0.010449809 -0.002440899 -0.004167811 5 1 0.000353055 0.000023432 0.000290973 6 1 0.000437417 0.000017124 0.000049041 7 6 0.010113076 0.003780322 0.003811070 8 1 -0.000475821 -0.000058120 -0.000604780 9 1 0.000423773 0.000209489 0.000274847 10 6 -0.000171104 0.002597523 0.000639690 11 1 -0.000230711 -0.000160899 -0.000290023 12 6 -0.000175720 -0.002601288 0.000638474 13 6 0.010111868 -0.003804240 0.003808938 14 1 -0.000229557 0.000161175 -0.000288803 15 1 0.000424480 -0.000211853 0.000278962 16 1 -0.000489943 0.000062957 -0.000615645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449809 RMS 0.003368904 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 = 0.000022398 at pt 20 Maximum DWI gradient std dev = 0.032552899 at pt 22 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517347 -0.677087 -0.263015 2 1 0 -1.995147 -1.249581 0.522271 3 1 0 -1.304114 -1.246856 -1.159603 4 6 0 -1.515878 0.679984 -0.263309 5 1 0 -1.301262 1.248903 -1.160102 6 1 0 -1.992468 1.253864 0.521694 7 6 0 0.388893 1.420825 0.524272 8 1 0 0.014727 1.034278 1.467169 9 1 0 0.256495 2.488398 0.414438 10 6 0 1.232213 0.714860 -0.277085 11 1 0 1.812232 1.215875 -1.052332 12 6 0 1.230680 -0.717235 -0.277190 13 6 0 0.386008 -1.421544 0.524209 14 1 0 1.809484 -1.219361 -1.052625 15 1 0 0.251375 -2.488827 0.414247 16 1 0 0.012889 -1.034359 1.467267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082921 0.000000 3 H 1.083501 1.818305 0.000000 4 C 1.357072 2.137768 2.135626 0.000000 5 H 2.135625 3.091000 2.495761 1.083498 0.000000 6 H 2.137775 2.503446 3.090985 1.082915 1.818304 7 C 2.941905 3.579766 3.580256 2.190270 2.392341 8 H 2.875684 3.185661 3.720597 2.337270 2.946260 9 H 3.691307 4.365089 4.343412 2.621261 2.538135 10 C 3.081849 3.861846 3.325676 2.748347 2.735583 11 H 3.910552 4.801456 3.973432 3.462088 3.115533 12 C 2.748357 3.365783 2.735751 3.081557 3.325051 13 C 2.190137 2.387358 2.392123 2.941730 3.579815 14 H 3.461986 4.117819 3.115557 3.910060 3.972483 15 H 2.620966 2.567930 2.537527 3.691020 4.342797 16 H 2.337337 2.229697 2.946201 2.875933 3.720665 6 7 8 9 10 6 H 0.000000 7 C 2.387209 0.000000 8 H 2.229568 1.085576 0.000000 9 H 2.567764 1.081344 1.811397 0.000000 10 C 3.365582 1.360790 2.150982 2.139081 0.000000 11 H 4.117614 2.133911 3.100305 2.488181 1.090158 12 C 3.861623 2.433567 2.754837 3.421033 1.432096 13 C 3.579799 2.842370 2.656705 3.913626 2.433589 14 H 4.801058 3.387516 3.827454 4.279197 2.162387 15 H 4.365101 3.913617 3.684686 4.977227 3.421051 16 H 3.186146 2.656793 2.068637 3.684780 2.754865 11 12 13 14 15 11 H 0.000000 12 C 2.162397 0.000000 13 C 3.387562 1.360795 0.000000 14 H 2.435238 1.090158 2.133909 0.000000 15 H 4.279246 2.139080 1.081347 2.488164 0.000000 16 H 3.827475 2.150980 1.085582 3.100297 1.811410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607006 3.7812448 2.4149675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314037940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000351 0.000000 -0.000118 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109541551043 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016023346 0.003392990 -0.006368910 2 1 0.000433463 -0.000088419 0.000079367 3 1 0.000378408 -0.000085383 0.000284368 4 6 -0.016030888 -0.003356958 -0.006367914 5 1 0.000377594 0.000085038 0.000284692 6 1 0.000430772 0.000088296 0.000079983 7 6 0.015329954 0.005875904 0.005797690 8 1 -0.000628829 -0.000048727 -0.000716099 9 1 0.000833281 0.000402007 0.000504084 10 6 -0.000034077 0.003467358 0.000850024 11 1 -0.000278076 -0.000218784 -0.000431277 12 6 -0.000036254 -0.003470458 0.000851867 13 6 0.015321651 -0.005908692 0.005796727 14 1 -0.000275933 0.000219019 -0.000430092 15 1 0.000833807 -0.000404114 0.000505738 16 1 -0.000631528 0.000050920 -0.000720248 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030888 RMS 0.005113510 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 = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020691596 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535065 -0.673243 -0.270039 2 1 0 -1.991332 -1.251389 0.523621 3 1 0 -1.300112 -1.248644 -1.157354 4 6 0 -1.533605 0.676179 -0.270330 5 1 0 -1.297271 1.250689 -1.157854 6 1 0 -1.988662 1.255666 0.523044 7 6 0 0.405860 1.427294 0.530513 8 1 0 0.006931 1.033669 1.459938 9 1 0 0.268780 2.494013 0.421508 10 6 0 1.232197 0.718638 -0.276122 11 1 0 1.809203 1.213303 -1.057939 12 6 0 1.230661 -0.721015 -0.276224 13 6 0 0.402966 -1.428049 0.530448 14 1 0 1.806478 -1.216786 -1.058218 15 1 0 0.263661 -2.494471 0.421330 16 1 0 0.005064 -1.033720 1.460017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082741 0.000000 3 H 1.083337 1.817545 0.000000 4 C 1.349423 2.134337 2.132200 0.000000 5 H 2.132199 3.093456 2.499334 1.083334 0.000000 6 H 2.134343 2.507057 3.093446 1.082740 1.817543 7 C 2.969904 3.594707 3.594424 2.228687 2.404667 8 H 2.878215 3.176671 3.710463 2.344116 2.932724 9 H 3.709933 4.375679 4.354505 2.651745 2.548088 10 C 3.097597 3.861571 3.325561 2.766134 2.731068 11 H 3.919690 4.797927 3.967230 3.476089 3.108305 12 C 2.766146 3.361887 2.731226 3.097314 3.324955 13 C 2.228560 2.400816 2.404442 2.969736 3.593996 14 H 3.476000 4.114216 3.108335 3.919214 3.966310 15 H 2.651467 2.576957 2.547492 3.709661 4.353912 16 H 2.344149 2.215809 2.932628 2.878430 3.710504 6 7 8 9 10 6 H 0.000000 7 C 2.400677 0.000000 8 H 2.215726 1.085318 0.000000 9 H 2.576792 1.081001 1.810941 0.000000 10 C 3.361696 1.354875 2.148122 2.137012 0.000000 11 H 4.114011 2.130339 3.101638 2.490359 1.090352 12 C 3.861365 2.438515 2.755121 3.427602 1.439654 13 C 3.594756 2.855345 2.660987 3.925869 2.438533 14 H 4.797551 3.387766 3.826752 4.280670 2.165026 15 H 4.375709 3.925861 3.686786 4.988487 3.427618 16 H 3.177129 2.661053 2.067390 3.686861 2.755139 11 12 13 14 15 11 H 0.000000 12 C 2.165035 0.000000 13 C 3.387804 1.354879 0.000000 14 H 2.430090 1.090352 2.130338 0.000000 15 H 4.280716 2.137011 1.081003 2.490347 0.000000 16 H 3.826765 2.148117 1.085320 3.101631 1.810949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353102 3.7315912 2.3907741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975430382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577817648 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018580254 0.002864470 -0.007358580 2 1 0.000203742 -0.000099211 -0.000002760 3 1 0.000178500 -0.000094453 0.000199450 4 6 -0.018585640 -0.002823435 -0.007357035 5 1 0.000177556 0.000094532 0.000199284 6 1 0.000203256 0.000098807 -0.000002756 7 6 0.017293016 0.006985538 0.006931672 8 1 -0.000501588 0.000058308 -0.000661815 9 1 0.001226444 0.000537730 0.000696732 10 6 0.000420184 0.003229467 0.000643135 11 1 -0.000230991 -0.000234339 -0.000449007 12 6 0.000418594 -0.003232779 0.000645334 13 6 0.017283984 -0.007022507 0.006929923 14 1 -0.000229195 0.000234590 -0.000447980 15 1 0.001226160 -0.000540477 0.000697622 16 1 -0.000503766 -0.000056240 -0.000663218 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585640 RMS 0.005838035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010737 at pt 45 Maximum DWI gradient std dev = 0.011143992 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553057 -0.670488 -0.277146 2 1 0 -1.990679 -1.252919 0.523578 3 1 0 -1.299152 -1.250142 -1.156207 4 6 0 -1.551601 0.673464 -0.277436 5 1 0 -1.296320 1.252188 -1.156708 6 1 0 -1.988010 1.257195 0.523002 7 6 0 0.422563 1.434020 0.537116 8 1 0 0.001825 1.034573 1.454036 9 1 0 0.284284 2.500448 0.429986 10 6 0 1.232663 0.721630 -0.275508 11 1 0 1.807083 1.210814 -1.062955 12 6 0 1.231126 -0.724010 -0.275608 13 6 0 0.419661 -1.434810 0.537050 14 1 0 1.804377 -1.214294 -1.063223 15 1 0 0.279160 -2.500940 0.429816 16 1 0 -0.000063 -1.034602 1.454105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082542 0.000000 3 H 1.083151 1.816562 0.000000 4 C 1.343954 2.131986 2.129844 0.000000 5 H 2.129843 3.095328 2.502332 1.083148 0.000000 6 H 2.131990 2.510115 3.095321 1.082541 1.816560 7 C 2.999175 3.611587 3.610591 2.266994 2.420054 8 H 2.884768 3.173082 3.704840 2.354045 2.923787 9 H 3.732385 4.389986 4.369234 2.684919 2.563993 10 C 3.114198 3.863588 3.327702 2.784682 2.730158 11 H 3.930310 4.796881 3.964051 3.490923 3.105095 12 C 2.784698 3.361320 2.730307 3.113922 3.327114 13 C 2.266874 2.417231 2.419822 2.999013 3.610176 14 H 3.490846 4.113621 3.105128 3.929845 3.963155 15 H 2.684653 2.592010 2.563402 3.732122 4.368657 16 H 2.354060 2.208189 2.923666 2.884961 3.704868 6 7 8 9 10 6 H 0.000000 7 C 2.417091 0.000000 8 H 2.208128 1.085044 0.000000 9 H 2.591844 1.080679 1.810318 0.000000 10 C 3.361128 1.350599 2.145744 2.135729 0.000000 11 H 4.113410 2.127662 3.102461 2.492177 1.090565 12 C 3.863391 2.443642 2.755987 3.433876 1.445641 13 C 3.611643 2.868831 2.667078 3.939041 2.443656 14 H 4.796516 3.388814 3.826643 4.282484 2.166831 15 H 4.390025 3.939033 3.691313 5.001390 3.433890 16 H 3.173519 2.667129 2.069176 3.691376 2.755998 11 12 13 14 15 11 H 0.000000 12 C 2.166838 0.000000 13 C 3.388847 1.350602 0.000000 14 H 2.425110 1.090566 2.127661 0.000000 15 H 4.282526 2.135729 1.080681 2.492169 0.000000 16 H 3.826652 2.145740 1.085046 3.102456 1.810325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079491 3.6790798 2.3651176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271764695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395219286 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-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 -0.019257242 0.002108654 -0.007596292 2 1 -0.000078844 -0.000093315 -0.000105944 3 1 -0.000077737 -0.000087054 0.000088055 4 6 -0.019260333 -0.002066909 -0.007595320 5 1 -0.000078681 0.000087550 0.000087776 6 1 -0.000078584 0.000093566 -0.000105725 7 6 0.017523006 0.007269079 0.007300011 8 1 -0.000291731 0.000182362 -0.000527090 9 1 0.001538843 0.000614089 0.000827548 10 6 0.000807390 0.002651928 0.000421068 11 1 -0.000156320 -0.000227674 -0.000408665 12 6 0.000806844 -0.002655347 0.000423349 13 6 0.017513325 -0.007306270 0.007298962 14 1 -0.000154751 0.000227829 -0.000407800 15 1 0.001538121 -0.000617394 0.000828009 16 1 -0.000293307 -0.000181094 -0.000527943 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260333 RMS 0.005979916 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 = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007653607 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571165 -0.668523 -0.284266 2 1 0 -1.993022 -1.254210 0.522249 3 1 0 -1.301062 -1.251388 -1.156120 4 6 0 -1.569712 0.671538 -0.284556 5 1 0 -1.298240 1.253441 -1.156624 6 1 0 -1.990347 1.258492 0.521677 7 6 0 0.438990 1.440782 0.543882 8 1 0 -0.000774 1.036902 1.449530 9 1 0 0.302793 2.507477 0.439626 10 6 0 1.233480 0.723987 -0.275112 11 1 0 1.805791 1.208421 -1.067342 12 6 0 1.231942 -0.726371 -0.275210 13 6 0 0.436079 -1.441607 0.543815 14 1 0 1.803101 -1.211901 -1.067601 15 1 0 0.297659 -2.508008 0.439459 16 1 0 -0.002678 -1.036920 1.449593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 H 1.082966 1.815417 0.000000 4 C 1.340062 2.130407 2.128249 0.000000 5 H 2.128248 3.096716 2.504831 1.082964 0.000000 6 H 2.130410 2.512703 3.096710 1.082340 1.815415 7 C 3.029145 3.630170 3.628439 2.304979 2.438193 8 H 2.894936 3.174602 3.703571 2.366878 2.919306 9 H 3.758020 4.407707 4.387234 2.720549 2.585329 10 C 3.131326 3.867734 3.331994 2.803698 2.732579 11 H 3.942076 4.798160 3.963721 3.506426 3.105641 12 C 2.803719 3.363771 2.732720 3.131055 3.331421 13 C 2.304865 2.436414 2.437954 3.028990 3.628035 14 H 3.506357 4.115819 3.105676 3.941620 3.962846 15 H 2.720292 2.612678 2.584739 3.757764 4.386670 16 H 2.366883 2.206502 2.919167 2.895116 3.703593 6 7 8 9 10 6 H 0.000000 7 C 2.436268 0.000000 8 H 2.206449 1.084763 0.000000 9 H 2.612506 1.080397 1.809599 0.000000 10 C 3.363574 1.347501 2.143756 2.134915 0.000000 11 H 4.115599 2.125601 3.102860 2.493492 1.090800 12 C 3.867539 2.448722 2.757436 3.439779 1.450359 13 C 3.630230 2.882390 2.674728 3.952706 2.448732 14 H 4.797801 3.390339 3.827144 4.284440 2.167987 15 H 4.407750 3.952698 3.698066 5.015488 3.439792 16 H 3.175024 2.674769 2.073823 3.698120 2.757442 11 12 13 14 15 11 H 0.000000 12 C 2.167994 0.000000 13 C 3.390367 1.347502 0.000000 14 H 2.420323 1.090800 2.125600 0.000000 15 H 4.284479 2.134916 1.080399 2.493488 0.000000 16 H 3.827150 2.143752 1.084764 3.102856 1.809605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797912 3.6247863 2.3385867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301771967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215103003 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018867590 0.001467259 -0.007405665 2 1 -0.000332050 -0.000081466 -0.000197180 3 1 -0.000309281 -0.000073852 -0.000014531 4 6 -0.018869127 -0.001426794 -0.007405043 5 1 -0.000310115 0.000074743 -0.000014852 6 1 -0.000331498 0.000082247 -0.000196927 7 6 0.016870507 0.007025110 0.007169353 8 1 -0.000086295 0.000289933 -0.000377031 9 1 0.001751154 0.000637170 0.000895471 10 6 0.001063068 0.002055468 0.000274603 11 1 -0.000083555 -0.000211510 -0.000346327 12 6 0.001063379 -0.002058902 0.000276880 13 6 0.016860979 -0.007060770 0.007168730 14 1 -0.000082188 0.000211553 -0.000345590 15 1 0.001750230 -0.000640877 0.000895675 16 1 -0.000087618 -0.000289311 -0.000377566 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869127 RMS 0.005805086 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= -0.0001475974 Current lowest Hessian eigenvalue = 0.0000209163 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489467 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # 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 -1.589296 -0.667106 -0.291357 2 1 0 -1.998037 -1.255305 0.519809 3 1 0 -1.305504 -1.252422 -1.156981 4 6 0 -1.587845 0.670160 -0.291646 5 1 0 -1.302690 1.254486 -1.157489 6 1 0 -1.995355 1.259599 0.519239 7 6 0 0.455154 1.447428 0.550673 8 1 0 -0.001188 1.040493 1.446350 9 1 0 0.323942 2.514867 0.450139 10 6 0 1.234553 0.725845 -0.274836 11 1 0 1.805217 1.206120 -1.071123 12 6 0 1.233017 -0.728232 -0.274932 13 6 0 0.452234 -1.448287 0.550606 14 1 0 1.802541 -1.209600 -1.071374 15 1 0 0.318797 -2.515442 0.449974 16 1 0 -0.003106 -1.040505 1.446408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082144 0.000000 3 H 1.082792 1.814177 0.000000 4 C 1.337268 2.129350 2.127168 0.000000 5 H 2.127168 3.097722 2.506909 1.082790 0.000000 6 H 2.129353 2.514905 3.097718 1.082144 1.814174 7 C 3.059420 3.650187 3.647628 2.342540 2.458671 8 H 2.908197 3.180656 3.706215 2.382279 2.918849 9 H 3.786192 4.428390 4.407992 2.758281 2.611314 10 C 3.148764 3.873765 3.338204 2.822998 2.737908 11 H 3.954710 4.801501 3.965902 3.522457 3.109483 12 C 2.823022 3.368846 2.738041 3.148498 3.337647 13 C 2.342433 2.458052 2.458426 3.059269 3.647236 14 H 3.522398 4.120479 3.109518 3.954262 3.965046 15 H 2.758031 2.638284 2.610723 3.785941 4.407438 16 H 2.382279 2.210085 2.918696 2.908368 3.706235 6 7 8 9 10 6 H 0.000000 7 C 2.457898 0.000000 8 H 2.210032 1.084472 0.000000 9 H 2.638107 1.080162 1.808846 0.000000 10 C 3.368643 1.345218 2.142088 2.134339 0.000000 11 H 4.120249 2.123940 3.102934 2.494239 1.091051 12 C 3.873572 2.453607 2.759431 3.445262 1.454078 13 C 3.650249 2.895716 2.683649 3.966502 2.453615 14 H 4.801146 3.392091 3.828222 4.286363 2.168647 15 H 4.428434 3.966494 3.706728 5.030312 3.445272 16 H 3.181065 2.683682 2.080998 3.706775 2.759434 11 12 13 14 15 11 H 0.000000 12 C 2.168652 0.000000 13 C 3.392115 1.345218 0.000000 14 H 2.415721 1.091051 2.123939 0.000000 15 H 4.286398 2.134340 1.080164 2.494237 0.000000 16 H 3.828226 2.142084 1.084473 3.102931 1.808852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517029 3.5695336 2.3116188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151033299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971549069679E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=6.88D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017906993 0.001003932 -0.006985080 2 1 -0.000525247 -0.000068700 -0.000263196 3 1 -0.000483980 -0.000060017 -0.000094955 4 6 -0.017907626 -0.000965812 -0.006984690 5 1 -0.000484679 0.000061199 -0.000095277 6 1 -0.000524613 0.000069879 -0.000262961 7 6 0.015793346 0.006488751 0.006752462 8 1 0.000078928 0.000367343 -0.000241990 9 1 0.001864222 0.000619101 0.000909373 10 6 0.001208774 0.001548039 0.000204046 11 1 -0.000024193 -0.000192225 -0.000281902 12 6 0.001209668 -0.001551394 0.000206250 13 6 0.015784413 -0.006522029 0.006752102 14 1 -0.000023004 0.000192171 -0.000281269 15 1 0.001863252 -0.000623028 0.000909426 16 1 0.000077734 -0.000367210 -0.000242338 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907626 RMS 0.005466331 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117176 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 = 1.56719 # 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 -1.607409 -0.666064 -0.298391 2 1 0 -2.005347 -1.256239 0.516456 3 1 0 -1.312071 -1.253280 -1.158652 4 6 0 -1.605958 0.669157 -0.298679 5 1 0 -1.309265 1.255359 -1.159163 6 1 0 -2.002657 1.260549 0.515889 7 6 0 0.471081 1.453861 0.557408 8 1 0 0.000220 1.045138 1.444353 9 1 0 0.347287 2.522401 0.461239 10 6 0 1.235829 0.727312 -0.274608 11 1 0 1.805238 1.203899 -1.074363 12 6 0 1.234293 -0.729702 -0.274702 13 6 0 0.468152 -1.454754 0.557340 14 1 0 1.802576 -1.207380 -1.074606 15 1 0 0.342130 -2.523026 0.461074 16 1 0 -0.001712 -1.045150 1.444408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082634 1.812906 0.000000 4 C 1.335222 2.128639 2.126426 0.000000 5 H 2.126426 3.098444 2.508640 1.082632 0.000000 6 H 2.128641 2.516790 3.098440 1.081959 1.812903 7 C 3.089757 3.671378 3.667847 2.379651 2.481058 8 H 2.924011 3.190553 3.712205 2.399861 2.921856 9 H 3.816306 4.451523 4.430946 2.797706 2.641073 10 C 3.166397 3.881428 3.346053 2.842485 2.745683 11 H 3.968004 4.806614 3.970195 3.538912 3.116083 12 C 2.842514 3.376158 2.745810 3.166135 3.345509 13 C 2.379550 2.481789 2.480809 3.089611 3.667466 14 H 3.538860 4.127244 3.116119 3.967564 3.969356 15 H 2.797462 2.668045 2.640482 3.816059 4.430402 16 H 2.399857 2.218154 2.921691 2.924176 3.712225 6 7 8 9 10 6 H 0.000000 7 C 2.481627 0.000000 8 H 2.218099 1.084175 0.000000 9 H 2.667863 1.079978 1.808114 0.000000 10 C 3.375947 1.343490 2.140694 2.133852 0.000000 11 H 4.127005 2.122530 3.102777 2.494422 1.091315 12 C 3.881234 2.458220 2.761909 3.450299 1.457015 13 C 3.671441 2.908616 2.693550 3.980151 2.458226 14 H 4.806261 3.393899 3.829815 4.288118 2.168924 15 H 4.451569 3.980143 3.716925 5.045430 3.450307 16 H 3.190952 2.693577 2.090288 3.716967 2.761910 11 12 13 14 15 11 H 0.000000 12 C 2.168928 0.000000 13 C 3.393919 1.343490 0.000000 14 H 2.411280 1.091315 2.122530 0.000000 15 H 4.288149 2.133854 1.079979 2.494422 0.000000 16 H 3.829817 2.140691 1.084176 3.102775 1.808118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242618 3.5138951 2.2845086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886044179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.942766524278E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 -0.016666335 0.000687067 -0.006452342 2 1 -0.000655592 -0.000056700 -0.000302937 3 1 -0.000597923 -0.000047420 -0.000150998 4 6 -0.016666499 -0.000651789 -0.006452113 5 1 -0.000598494 0.000048782 -0.000151299 6 1 -0.000654972 0.000058142 -0.000302740 7 6 0.014532277 0.005819316 0.006195858 8 1 0.000197638 0.000412997 -0.000132948 9 1 0.001890362 0.000572774 0.000882206 10 6 0.001284185 0.001147051 0.000184634 11 1 0.000019389 -0.000172657 -0.000224612 12 6 0.001285410 -0.001150278 0.000186713 13 6 0.014524160 -0.005849847 0.006195651 14 1 0.000020420 0.000172534 -0.000224069 15 1 0.001889443 -0.000576764 0.000882174 16 1 0.000196530 -0.000413209 -0.000133179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666499 RMS 0.005050777 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251319 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82848 # 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 -1.625496 -0.665280 -0.305357 2 1 0 -2.014601 -1.257037 0.512375 3 1 0 -1.320374 -1.253993 -1.160992 4 6 0 -1.624046 0.668410 -0.305645 5 1 0 -1.317575 1.256090 -1.161506 6 1 0 -2.011903 1.261368 0.511811 7 6 0 0.486799 1.460028 0.564042 8 1 0 0.003124 1.050625 1.443377 9 1 0 0.372366 2.529894 0.472674 10 6 0 1.237284 0.728473 -0.274382 11 1 0 1.805744 1.201745 -1.077146 12 6 0 1.235750 -0.730867 -0.274473 13 6 0 0.483862 -1.460954 0.563973 14 1 0 1.803095 -1.205228 -1.077383 15 1 0 0.367197 -2.530571 0.472508 16 1 0 0.001178 -1.050640 1.443430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082494 1.811661 0.000000 4 C 1.333691 2.128154 2.125904 0.000000 5 H 2.125904 3.098957 2.510084 1.082492 0.000000 6 H 2.128155 2.518407 3.098955 1.081789 1.811659 7 C 3.120029 3.693524 3.688838 2.416337 2.504970 8 H 2.941905 3.203636 3.720974 2.419266 2.927777 9 H 3.847846 4.476610 4.455562 2.838409 2.673766 10 C 3.184183 3.890501 3.355274 2.862131 2.755481 11 H 3.981815 4.813234 3.976216 3.555716 3.124931 12 C 2.862164 3.385375 2.755602 3.183925 3.354742 13 C 2.416242 2.507301 2.504717 3.119889 3.688466 14 H 3.555672 4.135797 3.124968 3.981381 3.975392 15 H 2.838171 2.701192 2.673176 3.847603 4.455026 16 H 2.419262 2.229983 2.927604 2.942066 3.720995 6 7 8 9 10 6 H 0.000000 7 C 2.507131 0.000000 8 H 2.229924 1.083874 0.000000 9 H 2.701005 1.079840 1.807440 0.000000 10 C 3.385158 1.342146 2.139540 2.133376 0.000000 11 H 4.135549 2.121278 3.102469 2.494091 1.091587 12 C 3.890307 2.462530 2.764795 3.454884 1.459341 13 C 3.693589 2.920984 2.704161 3.993449 2.462534 14 H 4.812882 3.395659 3.831840 4.289615 2.168906 15 H 4.476657 3.993440 3.728284 5.060467 3.454890 16 H 3.204027 2.704184 2.101266 3.728320 2.764793 11 12 13 14 15 11 H 0.000000 12 C 2.168909 0.000000 13 C 3.395676 1.342146 0.000000 14 H 2.406975 1.091587 2.121278 0.000000 15 H 4.289642 2.133377 1.079841 2.494093 0.000000 16 H 3.831841 2.139536 1.083875 3.102467 1.807444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978197 3.4582319 2.2574358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554252443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916115248696E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015312413 0.000473164 -0.005875801 2 1 -0.000732043 -0.000045855 -0.000320715 3 1 -0.000659678 -0.000036607 -0.000185447 4 6 -0.015312364 -0.000440896 -0.005875693 5 1 -0.000660141 0.000038052 -0.000185718 6 1 -0.000731483 0.000047446 -0.000320562 7 6 0.013215300 0.005112279 0.005588181 8 1 0.000276180 0.000430732 -0.000050406 9 1 0.001846467 0.000509549 0.000826849 10 6 0.001320832 0.000841293 0.000193804 11 1 0.000048685 -0.000153870 -0.000177470 12 6 0.001322183 -0.000844389 0.000195713 13 6 0.013208095 -0.005139990 0.005588056 14 1 0.000049578 0.000153702 -0.000177002 15 1 0.001845659 -0.000513432 0.000826781 16 1 0.000275143 -0.000431177 -0.000050569 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312413 RMS 0.004607682 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # 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 -1.643574 -0.664675 -0.312253 2 1 0 -2.025505 -1.257717 0.507722 3 1 0 -1.330081 -1.254584 -1.163874 4 6 0 -1.642124 0.667844 -0.312541 5 1 0 -1.327288 1.256702 -1.164392 6 1 0 -2.022799 1.262072 0.507160 7 6 0 0.502340 1.465900 0.570554 8 1 0 0.007273 1.056751 1.443273 9 1 0 0.398725 2.537191 0.484230 10 6 0 1.238919 0.729394 -0.274126 11 1 0 1.806635 1.199650 -1.079560 12 6 0 1.237386 -0.731792 -0.274215 13 6 0 0.499394 -1.466859 0.570486 14 1 0 1.803998 -1.203136 -1.079791 15 1 0 0.393544 -2.537924 0.484063 16 1 0 0.005312 -1.056773 1.443324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082372 1.810486 0.000000 4 C 1.332519 2.127815 2.125527 0.000000 5 H 2.125527 3.099319 2.511288 1.082370 0.000000 6 H 2.127817 2.519791 3.099317 1.081633 1.810483 7 C 3.150182 3.716456 3.710397 2.452647 2.530088 8 H 2.961498 3.219348 3.732023 2.440213 2.936145 9 H 3.880376 4.503196 4.481359 2.879994 2.708640 10 C 3.202132 3.900816 3.365647 2.881956 2.766956 11 H 3.996049 4.821143 3.983636 3.572824 3.135590 12 C 2.881992 3.396245 2.767072 3.201878 3.365126 13 C 2.452558 2.534324 2.529831 3.150046 3.710034 14 H 3.572787 4.145874 3.135628 3.995621 3.982827 15 H 2.879762 2.737022 2.708051 3.880137 4.480831 16 H 2.440208 2.244983 2.935964 2.961656 3.732047 6 7 8 9 10 6 H 0.000000 7 C 2.534146 0.000000 8 H 2.244918 1.083574 0.000000 9 H 2.736829 1.079746 1.806849 0.000000 10 C 3.396021 1.341072 2.138592 2.132876 0.000000 11 H 4.145617 2.120130 3.102066 2.493325 1.091864 12 C 3.900621 2.466532 2.768001 3.459024 1.461187 13 C 3.716522 2.932761 2.715243 4.006244 2.466535 14 H 4.820792 3.397309 3.834209 4.290804 2.168659 15 H 4.503245 4.006236 3.740451 5.075118 3.459028 16 H 3.219733 2.715262 2.113525 3.740483 2.767999 11 12 13 14 15 11 H 0.000000 12 C 2.168662 0.000000 13 C 3.397323 1.341072 0.000000 14 H 2.402788 1.091863 2.120131 0.000000 15 H 4.290828 2.132878 1.079747 2.493327 0.000000 16 H 3.834209 2.138589 1.083575 3.102064 1.806852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725798 3.4027520 2.2305001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187925477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.891727202371E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013939505 0.000328073 -0.005294504 2 1 -0.000766703 -0.000036242 -0.000322125 3 1 -0.000681322 -0.000027640 -0.000202712 4 6 -0.013939380 -0.000298811 -0.005294495 5 1 -0.000681696 0.000029097 -0.000202953 6 1 -0.000766220 0.000037896 -0.000322011 7 6 0.011910762 0.004419795 0.004978857 8 1 0.000324347 0.000426103 0.000009619 9 1 0.001749940 0.000438412 0.000754161 10 6 0.001338797 0.000613000 0.000216246 11 1 0.000066465 -0.000136143 -0.000140399 12 6 0.001340148 -0.000615980 0.000217956 13 6 0.011904483 -0.004444724 0.004978776 14 1 0.000067232 0.000135952 -0.000139998 15 1 0.001749271 -0.000442093 0.000754082 16 1 0.000323382 -0.000426694 0.000009499 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939505 RMS 0.004164505 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442201 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # 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 -1.661669 -0.664199 -0.319080 2 1 0 -2.037834 -1.258290 0.502617 3 1 0 -1.340924 -1.255074 -1.167190 4 6 0 -1.660219 0.667406 -0.319368 5 1 0 -1.338137 1.257215 -1.167711 6 1 0 -2.035120 1.262671 0.502057 7 6 0 0.517730 1.471461 0.576940 8 1 0 0.012495 1.063325 1.443920 9 1 0 0.425931 2.544171 0.495731 10 6 0 1.240751 0.730126 -0.273820 11 1 0 1.807830 1.197610 -1.081689 12 6 0 1.239220 -0.732528 -0.273907 13 6 0 0.514776 -1.472451 0.576871 14 1 0 1.805204 -1.201098 -1.081914 15 1 0 0.420739 -2.544961 0.495563 16 1 0 0.010519 -1.063357 1.443970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082266 1.809406 0.000000 4 C 1.331606 2.127571 2.125248 0.000000 5 H 2.125248 3.099571 2.512290 1.082265 0.000000 6 H 2.127572 2.520963 3.099570 1.081495 1.809404 7 C 3.180201 3.740049 3.732368 2.488641 2.556159 8 H 2.982505 3.237251 3.744945 2.462501 2.946594 9 H 3.913519 4.530882 4.507920 2.922098 2.745038 10 C 3.220285 3.912259 3.377006 2.902005 2.779842 11 H 4.010652 4.830176 3.992195 3.590211 3.147707 12 C 2.902045 3.408591 2.779955 3.220035 3.376496 13 C 2.488557 2.562654 2.555900 3.180069 3.732014 14 H 3.590180 4.157277 3.147746 4.010230 3.991398 15 H 2.921871 2.774915 2.744451 3.913285 4.507401 16 H 2.462496 2.262718 2.946406 2.982662 3.744971 6 7 8 9 10 6 H 0.000000 7 C 2.562468 0.000000 8 H 2.262647 1.083278 0.000000 9 H 2.774717 1.079689 1.806349 0.000000 10 C 3.408360 1.340198 2.137818 2.132346 0.000000 11 H 4.157012 2.119057 3.101607 2.492213 1.092141 12 C 3.912064 2.470234 2.771439 3.462736 1.462655 13 C 3.740115 2.943914 2.726577 4.018424 2.470236 14 H 4.829826 3.398817 3.836829 4.291667 2.168237 15 H 4.530932 4.018416 3.753102 5.089134 3.462739 16 H 3.237630 2.726593 2.126684 3.753130 2.771436 11 12 13 14 15 11 H 0.000000 12 C 2.168240 0.000000 13 C 3.398829 1.340198 0.000000 14 H 2.398710 1.092141 2.119058 0.000000 15 H 4.291687 2.132347 1.079690 2.492216 0.000000 16 H 3.836829 2.137816 1.083279 3.101606 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486591 3.3475600 2.2037501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808331463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.869624120216E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 -0.012600132 0.000228537 -0.004730335 2 1 -0.000770820 -0.000027902 -0.000312301 3 1 -0.000674303 -0.000020403 -0.000207130 4 6 -0.012599999 -0.000202173 -0.004730407 5 1 -0.000674606 0.000021822 -0.000207342 6 1 -0.000770418 0.000029556 -0.000312221 7 6 0.010654795 0.003767536 0.004393876 8 1 0.000351178 0.000404714 0.000052181 9 1 0.001616673 0.000366053 0.000672499 10 6 0.001349375 0.000444937 0.000242540 11 1 0.000075550 -0.000119452 -0.000112032 12 6 0.001350641 -0.000447830 0.000244036 13 6 0.010649421 -0.003789804 0.004393817 14 1 0.000076206 0.000119254 -0.000111692 15 1 0.001616147 -0.000369454 0.000672425 16 1 0.000350292 -0.000405391 0.000052086 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600132 RMS 0.003736255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326899 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # 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 -1.679817 -0.663819 -0.325841 2 1 0 -2.051419 -1.258764 0.497151 3 1 0 -1.352698 -1.255478 -1.170848 4 6 0 -1.678367 0.667063 -0.326130 5 1 0 -1.349915 1.257644 -1.171373 6 1 0 -2.048699 1.263174 0.496592 7 6 0 0.532988 1.476695 0.583197 8 1 0 0.018693 1.070171 1.445235 9 1 0 0.453578 2.550736 0.507033 10 6 0 1.242811 0.730709 -0.273449 11 1 0 1.809263 1.195626 -1.083608 12 6 0 1.241282 -0.733115 -0.273534 13 6 0 0.530026 -1.477718 0.583128 14 1 0 1.806648 -1.199118 -1.083827 15 1 0 0.448377 -2.551584 0.506863 16 1 0 0.016702 -1.070215 1.445283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082176 1.808437 0.000000 4 C 1.330882 2.127386 2.125035 0.000000 5 H 2.125036 3.099740 2.513124 1.082175 0.000000 6 H 2.127386 2.521940 3.099740 1.081372 1.808435 7 C 3.210087 3.764213 3.754631 2.524375 2.582987 8 H 3.004724 3.257018 3.759421 2.486009 2.958863 9 H 3.946951 4.559320 4.534885 2.964385 2.782395 10 C 3.238705 3.924765 3.389237 2.922346 2.793950 11 H 4.025596 4.840217 4.001690 3.607869 3.161006 12 C 2.922389 3.422301 2.794059 3.238458 3.388737 13 C 2.524295 2.592141 2.582726 3.209959 3.754285 14 H 3.607842 4.169860 3.161046 4.025179 4.000904 15 H 2.964163 2.814331 2.781811 3.946721 4.534374 16 H 2.486005 2.282900 2.958669 3.004879 3.759449 6 7 8 9 10 6 H 0.000000 7 C 2.591949 0.000000 8 H 2.282823 1.082992 0.000000 9 H 2.814128 1.079662 1.805941 0.000000 10 C 3.422064 1.339473 2.137188 2.131792 0.000000 11 H 4.169588 2.118045 3.101117 2.490851 1.092416 12 C 3.924569 2.473647 2.775018 3.466041 1.463825 13 C 3.764280 2.954415 2.737960 4.029898 2.473648 14 H 4.839867 3.400170 3.839610 4.292207 2.167685 15 H 4.559372 4.029891 3.765936 5.102323 3.466043 16 H 3.257392 2.737973 2.140386 3.765961 2.775015 11 12 13 14 15 11 H 0.000000 12 C 2.167687 0.000000 13 C 3.400180 1.339473 0.000000 14 H 2.394746 1.092416 2.118046 0.000000 15 H 4.292224 2.131794 1.079662 2.490854 0.000000 16 H 3.839610 2.137186 1.082992 3.101116 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261298 3.2926954 2.1772050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429281277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.849757892004E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011322962 0.000159432 -0.004195160 2 1 -0.000753444 -0.000020852 -0.000295299 3 1 -0.000647903 -0.000014715 -0.000202405 4 6 -0.011322851 -0.000135806 -0.004195297 5 1 -0.000648148 0.000016062 -0.000202589 6 1 -0.000753119 0.000022463 -0.000295247 7 6 0.009466098 0.003166370 0.003846088 8 1 0.000363499 0.000371480 0.000081837 9 1 0.001460328 0.000297109 0.000587943 10 6 0.001357794 0.000322526 0.000267144 11 1 0.000078496 -0.000103681 -0.000090703 12 6 0.001358933 -0.000325361 0.000268424 13 6 0.009461588 -0.003186131 0.003846041 14 1 0.000079052 0.000103489 -0.000090416 15 1 0.001459939 -0.000300179 0.000587883 16 1 0.000362700 -0.000372205 0.000081756 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322962 RMS 0.003330929 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87370 # 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 -1.698054 -0.663509 -0.332540 2 1 0 -2.066143 -1.259147 0.491390 3 1 0 -1.365246 -1.255812 -1.174772 4 6 0 -1.696604 0.666791 -0.332829 5 1 0 -1.362468 1.258004 -1.175300 6 1 0 -2.063417 1.263589 0.490832 7 6 0 0.548127 1.481587 0.589326 8 1 0 0.025822 1.077117 1.447162 9 1 0 0.481284 2.556812 0.518013 10 6 0 1.245141 0.731173 -0.273001 11 1 0 1.810883 1.193707 -1.085380 12 6 0 1.243613 -0.733583 -0.273084 13 6 0 0.545159 -1.482641 0.589257 14 1 0 1.808278 -1.197203 -1.085594 15 1 0 0.476075 -2.557718 0.517842 16 1 0 0.023817 -1.077175 1.447209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082099 1.807584 0.000000 4 C 1.330301 2.127236 2.124870 0.000000 5 H 2.124870 3.099848 2.513818 1.082098 0.000000 6 H 2.127237 2.522737 3.099848 1.081266 1.807583 7 C 3.239847 3.788882 3.777088 2.559898 2.610415 8 H 3.028014 3.278406 3.775204 2.510674 2.972773 9 H 3.980380 4.588206 4.561941 3.006544 2.820219 10 C 3.257465 3.938307 3.402267 2.943057 2.809149 11 H 4.040874 4.851188 4.011974 3.625802 3.175276 12 C 2.943102 3.437313 2.809255 3.257222 3.401775 13 C 2.559823 2.622675 2.610153 3.239723 3.776750 14 H 3.625781 4.183522 3.175318 4.040462 4.011200 15 H 3.006329 2.854795 2.819639 3.980155 4.561436 16 H 2.510670 2.305349 2.972573 3.028168 3.775235 6 7 8 9 10 6 H 0.000000 7 C 2.622477 0.000000 8 H 2.305268 1.082719 0.000000 9 H 2.854588 1.079658 1.805620 0.000000 10 C 3.437072 1.338865 2.136674 2.131230 0.000000 11 H 4.183244 2.117090 3.100613 2.489329 1.092686 12 C 3.938110 2.476779 2.778649 3.468960 1.464757 13 C 3.788949 2.964230 2.749195 4.040587 2.476779 14 H 4.850839 3.401361 3.842464 4.292447 2.167040 15 H 4.588260 4.040580 3.778675 5.114533 3.468962 16 H 3.278777 2.749205 2.154292 3.778696 2.778646 11 12 13 14 15 11 H 0.000000 12 C 2.167042 0.000000 13 C 3.401369 1.338865 0.000000 14 H 2.390912 1.092686 2.117090 0.000000 15 H 4.292462 2.131231 1.079658 2.489332 0.000000 16 H 3.842463 2.136672 1.082720 3.100613 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050475 3.2381601 2.1508689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059869864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.832035251689E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010122955 0.000110977 -0.003695101 2 1 -0.000721387 -0.000015075 -0.000274065 3 1 -0.000609117 -0.000010351 -0.000191455 4 6 -0.010122874 -0.000089905 -0.003695289 5 1 -0.000609313 0.000011606 -0.000191615 6 1 -0.000721131 0.000016613 -0.000274036 7 6 0.008353989 0.002619815 0.003341380 8 1 0.000365852 0.000330481 0.000102019 9 1 0.001292205 0.000234547 0.000504829 10 6 0.001365621 0.000233901 0.000286708 11 1 0.000077325 -0.000088741 -0.000074735 12 6 0.001366616 -0.000236704 0.000287782 13 6 0.008350291 -0.002637240 0.003341339 14 1 0.000077792 0.000088560 -0.000074495 15 1 0.001291937 -0.000237261 0.000504787 16 1 0.000365149 -0.000331226 0.000101947 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122955 RMS 0.002952617 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # 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 -1.716417 -0.663254 -0.339178 2 1 0 -2.081919 -1.259447 0.485382 3 1 0 -1.378451 -1.256089 -1.178894 4 6 0 -1.714966 0.666575 -0.339467 5 1 0 -1.375677 1.258307 -1.179426 6 1 0 -2.079188 1.263922 0.484825 7 6 0 0.563151 1.486114 0.595327 8 1 0 0.033877 1.083995 1.449667 9 1 0 0.508690 2.562343 0.528571 10 6 0 1.247789 0.731542 -0.272471 11 1 0 1.812654 1.191869 -1.087062 12 6 0 1.246263 -0.733958 -0.272551 13 6 0 0.560176 -1.487200 0.595258 14 1 0 1.810058 -1.195369 -1.087270 15 1 0 0.503474 -2.563306 0.528399 16 1 0 0.031856 -1.084070 1.449713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806847 0.000000 4 C 1.329830 2.127108 2.124739 0.000000 5 H 2.124739 3.099911 2.514397 1.082033 0.000000 6 H 2.127109 2.523370 3.099911 1.081175 1.806845 7 C 3.269482 3.813999 3.799652 2.595246 2.638313 8 H 3.052274 3.301236 3.792096 2.536473 2.988203 9 H 4.013548 4.617272 4.588808 3.048290 2.858077 10 C 3.276648 3.952889 3.416052 2.964225 2.825353 11 H 4.056494 4.863047 4.022943 3.644027 3.190360 12 C 2.964272 3.453607 2.825456 3.276408 3.415569 13 C 2.595175 2.654169 2.638049 3.269363 3.799321 14 H 3.644011 4.198194 3.190403 4.056087 4.022179 15 H 3.048082 2.895886 2.857500 4.013328 4.588311 16 H 2.536469 2.329965 2.987998 3.052428 3.792130 6 7 8 9 10 6 H 0.000000 7 C 2.653966 0.000000 8 H 2.329880 1.082464 0.000000 9 H 2.895673 1.079671 1.805374 0.000000 10 C 3.453361 1.338351 2.136250 2.130673 0.000000 11 H 4.197911 2.116192 3.100109 2.487728 1.092946 12 C 3.952692 2.479632 2.782242 3.471514 1.465500 13 C 3.814068 2.973316 2.760082 4.050419 2.479633 14 H 4.862698 3.402391 3.845305 4.292423 2.166340 15 H 4.617328 4.050413 3.791050 5.125652 3.471516 16 H 3.301604 2.760090 2.168067 3.791069 2.782239 11 12 13 14 15 11 H 0.000000 12 C 2.166341 0.000000 13 C 3.402397 1.338350 0.000000 14 H 2.387239 1.092946 2.116193 0.000000 15 H 4.292436 2.130674 1.079671 2.487731 0.000000 16 H 3.845304 2.136248 1.082464 3.100108 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854663 3.1839388 2.1247406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706518993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816333562310E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009007102 0.000076791 -0.003232955 2 1 -0.000679638 -0.000010490 -0.000250659 3 1 -0.000563035 -0.000007069 -0.000176513 4 6 -0.009007050 -0.000058079 -0.003233181 5 1 -0.000563191 0.000008222 -0.000176651 6 1 -0.000679442 0.000011937 -0.000250648 7 6 0.007322863 0.002128095 0.002881935 8 1 0.000360964 0.000285067 0.000115039 9 1 0.001121488 0.000180053 0.000426240 10 6 0.001371954 0.000169893 0.000299252 11 1 0.000073699 -0.000074596 -0.000062641 12 6 0.001372806 -0.000172679 0.000300134 13 6 0.007319914 -0.002143361 0.002881899 14 1 0.000074088 0.000074431 -0.000062443 15 1 0.001121322 -0.000182404 0.000426215 16 1 0.000360361 -0.000285811 0.000114974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007102 RMS 0.002603217 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734938 -0.663042 -0.345754 2 1 0 -2.098685 -1.259671 0.479166 3 1 0 -1.392217 -1.256317 -1.183156 4 6 0 -1.733488 0.666401 -0.346043 5 1 0 -1.389447 1.258563 -1.183691 6 1 0 -2.095950 1.264183 0.478609 7 6 0 0.578054 1.490248 0.601200 8 1 0 0.042864 1.090640 1.452729 9 1 0 0.535463 2.567287 0.538628 10 6 0 1.250811 0.731835 -0.271853 11 1 0 1.814554 1.190132 -1.088695 12 6 0 1.249287 -0.734257 -0.271932 13 6 0 0.575074 -1.491364 0.601131 14 1 0 1.811968 -1.193636 -1.088898 15 1 0 0.530242 -2.568306 0.538455 16 1 0 0.040829 -1.090733 1.452773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081978 1.806218 0.000000 4 C 1.329444 2.126992 2.124634 0.000000 5 H 2.124634 3.099939 2.514882 1.081977 0.000000 6 H 2.126993 2.523856 3.099939 1.081098 1.806217 7 C 3.298986 3.839516 3.822239 2.630441 2.666566 8 H 3.077421 3.325360 3.809928 2.563393 3.005066 9 H 4.046218 4.646276 4.615240 3.089360 2.895586 10 C 3.296337 3.968532 3.430571 2.985938 2.842508 11 H 4.072482 4.875773 4.034528 3.662571 3.206140 12 C 2.985987 3.471185 2.842608 3.296101 3.430095 13 C 2.630373 2.686549 2.666301 3.298871 3.821915 14 H 3.662559 4.213834 3.206184 4.072079 4.033773 15 H 3.089158 2.937226 2.895015 4.046003 4.614751 16 H 2.563390 2.356687 3.004857 3.077574 3.809965 6 7 8 9 10 6 H 0.000000 7 C 2.686341 0.000000 8 H 2.356597 1.082228 0.000000 9 H 2.937008 1.079695 1.805193 0.000000 10 C 3.470935 1.337913 2.135897 2.130137 0.000000 11 H 4.213546 2.115359 3.099616 2.486123 1.093194 12 C 3.968335 2.482203 2.785706 3.473722 1.466093 13 C 3.839586 2.981613 2.770417 4.059325 2.482203 14 H 4.875425 3.403264 3.848053 4.292184 2.165617 15 H 4.646336 4.059320 3.802804 5.135595 3.473723 16 H 3.325725 2.770424 2.181374 3.802819 2.785703 11 12 13 14 15 11 H 0.000000 12 C 2.165618 0.000000 13 C 3.403269 1.337913 0.000000 14 H 2.383769 1.093194 2.115360 0.000000 15 H 4.292194 2.130138 1.079695 2.486126 0.000000 16 H 3.848052 2.135896 1.082228 3.099615 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674470 3.1300134 2.0988201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374429643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802511353928E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007977757 0.000052618 -0.002809620 2 1 -0.000631862 -0.000006969 -0.000226494 3 1 -0.000513308 -0.000004639 -0.000159263 4 6 -0.007977728 -0.000036072 -0.002809871 5 1 -0.000513432 0.000005684 -0.000159382 6 1 -0.000631715 0.000008313 -0.000226497 7 6 0.006374577 0.001690501 0.002467941 8 1 0.000350339 0.000238013 0.000122303 9 1 0.000955502 0.000134270 0.000354367 10 6 0.001374421 0.000123609 0.000303721 11 1 0.000068968 -0.000061296 -0.000053155 12 6 0.001375142 -0.000126384 0.000304435 13 6 0.006372313 -0.001703786 0.002467911 14 1 0.000069288 0.000061148 -0.000052995 15 1 0.000955414 -0.000136268 0.000354356 16 1 0.000349839 -0.000238743 0.000122244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977757 RMS 0.002283390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753647 -0.662864 -0.352262 2 1 0 -2.116389 -1.259830 0.472774 3 1 0 -1.406468 -1.256508 -1.187503 4 6 0 -1.752197 0.666262 -0.352552 5 1 0 -1.403702 1.258783 -1.188042 6 1 0 -2.113650 1.264379 0.472217 7 6 0 0.592821 1.493953 0.606940 8 1 0 0.052787 1.096881 1.456323 9 1 0 0.561305 2.571615 0.548127 10 6 0 1.254264 0.732067 -0.271148 11 1 0 1.816585 1.188523 -1.090306 12 6 0 1.252741 -0.734497 -0.271225 13 6 0 0.589836 -1.495100 0.606871 14 1 0 1.814007 -1.192031 -1.090506 15 1 0 0.556080 -2.572689 0.547954 16 1 0 0.050739 -1.096995 1.456366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126883 2.124550 0.000000 5 H 2.124550 3.099943 2.515292 1.081930 0.000000 6 H 2.126884 2.524211 3.099943 1.081035 1.805690 7 C 3.328339 3.865378 3.844765 2.665484 2.695063 8 H 3.103366 3.350638 3.828535 2.591414 3.023282 9 H 4.078181 4.675008 4.641020 3.129519 2.932416 10 C 3.316615 3.985270 3.445814 3.008282 2.860577 11 H 4.088874 4.889370 4.046689 3.681472 3.222535 12 C 3.008333 3.490065 2.860674 3.316382 3.445345 13 C 2.665420 2.719741 2.694798 3.328227 3.844447 14 H 3.681463 4.230420 3.222581 4.088476 4.045942 15 H 3.129323 2.978480 2.931850 4.077972 4.640539 16 H 2.591411 2.385458 3.023068 3.103520 3.828573 6 7 8 9 10 6 H 0.000000 7 C 2.719529 0.000000 8 H 2.385365 1.082014 0.000000 9 H 2.978257 1.079726 1.805063 0.000000 10 C 3.489812 1.337540 2.135600 2.129634 0.000000 11 H 4.230127 2.114599 3.099145 2.484579 1.093425 12 C 3.985072 2.484483 2.788952 3.475600 1.466564 13 C 3.865449 2.989054 2.779992 4.067240 2.484483 14 H 4.889022 3.403986 3.850629 4.291784 2.164905 15 H 4.675071 4.067236 3.813683 5.144307 3.475601 16 H 3.351002 2.779998 2.193876 3.813696 2.788950 11 12 13 14 15 11 H 0.000000 12 C 2.164906 0.000000 13 C 3.403991 1.337540 0.000000 14 H 2.380555 1.093425 2.114599 0.000000 15 H 4.291792 2.129634 1.079726 2.484582 0.000000 16 H 3.850628 2.135599 1.082014 3.099145 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510583 3.0763758 2.0731126 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068560265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.790415787162E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007034593 0.000035552 -0.002424917 2 1 -0.000580809 -0.000004349 -0.000202552 3 1 -0.000462546 -0.000002857 -0.000140970 4 6 -0.007034585 -0.000020981 -0.002425184 5 1 -0.000462643 0.000003795 -0.000141072 6 1 -0.000580701 0.000005584 -0.000202564 7 6 0.005509695 0.001306361 0.002098431 8 1 0.000334799 0.000191673 0.000124613 9 1 0.000799910 0.000097064 0.000290667 10 6 0.001369941 0.000089981 0.000299854 11 1 0.000064203 -0.000048970 -0.000045244 12 6 0.001370549 -0.000092739 0.000300420 13 6 0.005508041 -0.001317843 0.002098406 14 1 0.000064458 0.000048837 -0.000045117 15 1 0.000799878 -0.000098733 0.000290663 16 1 0.000334402 -0.000192373 0.000124564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034593 RMS 0.001993059 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521029 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772564 -0.662713 -0.358693 2 1 0 -2.134987 -1.259932 0.466234 3 1 0 -1.421137 -1.256667 -1.191882 4 6 0 -1.771114 0.666150 -0.358984 5 1 0 -1.418374 1.258972 -1.192424 6 1 0 -2.132245 1.264521 0.465676 7 6 0 0.607429 1.497193 0.612541 8 1 0 0.063625 1.102555 1.460410 9 1 0 0.585963 2.575312 0.557041 10 6 0 1.258204 0.732250 -0.270359 11 1 0 1.818768 1.187072 -1.091907 12 6 0 1.256683 -0.734687 -0.270435 13 6 0 0.604440 -1.498371 0.612472 14 1 0 1.816198 -1.190584 -1.092102 15 1 0 0.580735 -2.576438 0.556868 16 1 0 0.061565 -1.102691 1.460452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126777 2.124483 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126778 2.524454 3.099930 1.080985 1.805253 7 C 3.357508 3.891528 3.867141 2.700363 2.723697 8 H 3.129999 3.376925 3.847740 2.620479 3.042748 9 H 4.109261 4.703287 4.665967 3.168566 2.968290 10 C 3.337556 4.003137 3.461772 3.031335 2.879533 11 H 4.105724 4.903857 4.059414 3.700782 3.239499 12 C 3.031387 3.510270 2.879627 3.337326 3.461311 13 C 2.700303 2.753670 2.723432 3.357400 3.866829 14 H 3.700776 4.247950 3.239546 4.105329 4.058675 15 H 3.168377 3.019363 2.967729 4.109058 4.665493 16 H 2.620477 2.416203 3.042531 3.130153 3.847782 6 7 8 9 10 6 H 0.000000 7 C 2.753456 0.000000 8 H 2.416107 1.081825 0.000000 9 H 3.019135 1.079760 1.804973 0.000000 10 C 3.510015 1.337221 2.135347 2.129173 0.000000 11 H 4.247654 2.113921 3.098708 2.483153 1.093634 12 C 4.002940 2.486457 2.791894 3.477165 1.466938 13 C 3.891602 2.995566 2.788601 4.074102 2.486457 14 H 4.903510 3.404568 3.852962 4.291285 2.164235 15 H 4.703354 4.074099 3.823451 5.151752 3.477166 16 H 3.377288 2.788605 2.205247 3.823461 2.791892 11 12 13 14 15 11 H 0.000000 12 C 2.164235 0.000000 13 C 3.404571 1.337221 0.000000 14 H 2.377658 1.093634 2.113921 0.000000 15 H 4.291292 2.129174 1.079760 2.483155 0.000000 16 H 3.852961 2.135346 1.081825 3.098708 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363722 3.0230368 2.0476298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794172859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.779888401217E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006175773 0.000023554 -0.002078061 2 1 -0.000528602 -0.000002457 -0.000179516 3 1 -0.000412589 -0.000001554 -0.000122564 4 6 -0.006175775 -0.000010775 -0.002078330 5 1 -0.000412663 0.000002388 -0.000122651 6 1 -0.000528526 0.000003579 -0.000179536 7 6 0.004727983 0.000975275 0.001771631 8 1 0.000314905 0.000148047 0.000122493 9 1 0.000658832 0.000067746 0.000235911 10 6 0.001355426 0.000065377 0.000288195 11 1 0.000060172 -0.000037796 -0.000038143 12 6 0.001355924 -0.000068104 0.000288635 13 6 0.004726862 -0.000985130 0.001771613 14 1 0.000060376 0.000037676 -0.000038042 15 1 0.000658843 -0.000069117 0.000235916 16 1 0.000314604 -0.000148710 0.000122450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175775 RMS 0.001731652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791700 -0.662584 -0.365033 2 1 0 -2.154437 -1.259986 0.459573 3 1 0 -1.436159 -1.256802 -1.196242 4 6 0 -1.790251 0.666060 -0.365325 5 1 0 -1.433398 1.259137 -1.196787 6 1 0 -2.151692 1.264615 0.459015 7 6 0 0.621846 1.499936 0.617995 8 1 0 0.075318 1.107512 1.464930 9 1 0 0.609241 2.578372 0.565376 10 6 0 1.262682 0.732393 -0.269494 11 1 0 1.821155 1.185808 -1.093486 12 6 0 1.261163 -0.734839 -0.269569 13 6 0 0.618854 -1.501143 0.617926 14 1 0 1.818591 -1.189325 -1.093677 15 1 0 0.604013 -2.579547 0.565204 16 1 0 0.073249 -1.107673 1.464970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126674 2.124431 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126675 2.524603 3.099905 1.080946 1.804897 7 C 3.386450 3.917909 3.889273 2.735046 2.752353 8 H 3.157176 3.404056 3.867348 2.650483 3.063324 9 H 4.139321 4.730973 4.689939 3.206354 3.002995 10 C 3.359217 4.022166 3.478434 3.055157 2.899341 11 H 4.123095 4.919271 4.072714 3.720565 3.257017 12 C 3.055210 3.531820 2.899434 3.358990 3.477979 13 C 2.734989 2.788257 2.752088 3.386346 3.888968 14 H 3.720562 4.266443 3.257065 4.122705 4.071982 15 H 3.206170 3.059648 3.002440 4.139124 4.689472 16 H 2.650481 2.448797 3.063104 3.157331 3.867393 6 7 8 9 10 6 H 0.000000 7 C 2.788039 0.000000 8 H 2.448698 1.081660 0.000000 9 H 3.059415 1.079793 1.804910 0.000000 10 C 3.531563 1.336948 2.135129 2.128764 0.000000 11 H 4.266143 2.113335 3.098317 2.481893 1.093818 12 C 4.021969 2.488115 2.794454 3.478434 1.467233 13 C 3.917984 3.001080 2.796056 4.079865 2.488114 14 H 4.918925 3.405018 3.854988 4.290750 2.163634 15 H 4.731043 4.079863 3.831896 5.157922 3.478435 16 H 3.404418 2.796060 2.215186 3.831904 2.794452 11 12 13 14 15 11 H 0.000000 12 C 2.163635 0.000000 13 C 3.405020 1.336948 0.000000 14 H 2.375135 1.093818 2.113335 0.000000 15 H 4.290755 2.128764 1.079793 2.481895 0.000000 16 H 3.854987 2.135128 1.081660 3.098316 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234539 2.9700318 2.0223896 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9556951799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770769952080E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.005398594 0.000015156 -0.001767864 2 1 -0.000476915 -0.000001124 -0.000157887 3 1 -0.000364688 -0.000000594 -0.000104711 4 6 -0.005398600 -0.000003994 -0.001768127 5 1 -0.000364745 0.000001329 -0.000104785 6 1 -0.000476861 0.000002137 -0.000157911 7 6 0.004028514 0.000696883 0.001485114 8 1 0.000291243 0.000108802 0.000116432 9 1 0.000534872 0.000045286 0.000190175 10 6 0.001328368 0.000047208 0.000270094 11 1 0.000057345 -0.000027974 -0.000031360 12 6 0.001328782 -0.000049879 0.000270433 13 6 0.004027839 -0.000705285 0.001485102 14 1 0.000057503 0.000027862 -0.000031283 15 1 0.000534909 -0.000046395 0.000190182 16 1 0.000291028 -0.000109418 0.000116397 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398600 RMS 0.001498201 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463835 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44153 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811058 -0.662472 -0.371263 2 1 0 -2.174700 -1.260000 0.452816 3 1 0 -1.451468 -1.256917 -1.200530 4 6 0 -1.809609 0.665989 -0.371556 5 1 0 -1.448709 1.259282 -1.201078 6 1 0 -2.171952 1.264673 0.452256 7 6 0 0.636037 1.502156 0.623287 8 1 0 0.087760 1.111632 1.469791 9 1 0 0.631021 2.580805 0.573165 10 6 0 1.267738 0.732503 -0.268563 11 1 0 1.823825 1.184755 -1.095010 12 6 0 1.266221 -0.734960 -0.268636 13 6 0 0.633044 -1.503393 0.623218 14 1 0 1.821267 -1.188278 -1.095198 15 1 0 0.625793 -2.582025 0.572993 16 1 0 0.085682 -1.111819 1.469829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126573 2.124389 0.000000 5 H 2.124389 3.099872 2.516201 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804612 7 C 3.415117 3.944465 3.911070 2.769489 2.780910 8 H 3.184719 3.431850 3.887140 2.681261 3.084813 9 H 4.168278 4.757975 4.712840 3.242790 3.036385 10 C 3.381640 4.042380 3.495774 3.079788 2.919960 11 H 4.141067 4.935665 4.086617 3.740901 3.275100 12 C 3.079843 3.554728 2.920051 3.381416 3.495324 13 C 2.769436 2.823420 2.780647 3.415017 3.910770 14 H 3.740901 4.285936 3.275149 4.140679 4.085891 15 H 3.242614 3.099185 3.035837 4.168086 4.712380 16 H 2.681261 2.483062 3.084591 3.184875 3.887187 6 7 8 9 10 6 H 0.000000 7 C 2.823200 0.000000 8 H 2.482961 1.081520 0.000000 9 H 3.098948 1.079825 1.804865 0.000000 10 C 3.554470 1.336715 2.134938 2.128411 0.000000 11 H 4.285634 2.112848 3.097979 2.480835 1.093974 12 C 4.042184 2.489447 2.796569 3.479426 1.467464 13 C 3.944543 3.005550 2.802209 4.084505 2.489446 14 H 4.935320 3.405348 3.856657 4.290234 2.163128 15 H 4.758049 4.084503 3.838857 5.162832 3.479426 16 H 3.432212 2.802212 2.223452 3.838864 2.796568 11 12 13 14 15 11 H 0.000000 12 C 2.163128 0.000000 13 C 3.405350 1.336715 0.000000 14 H 2.373035 1.093974 2.112849 0.000000 15 H 4.290238 2.128412 1.079825 2.480837 0.000000 16 H 3.856656 2.134937 1.081520 3.097978 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123478 2.9174229 1.9974118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362693168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.762904699421E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004699775 0.000009288 -0.001492839 2 1 -0.000427068 -0.000000201 -0.000138014 3 1 -0.000319637 0.000000131 -0.000087839 4 6 -0.004699787 0.000000423 -0.001493093 5 1 -0.000319680 0.000000512 -0.000087903 6 1 -0.000427032 0.000001108 -0.000138040 7 6 0.003409428 0.000470358 0.001235830 8 1 0.000264594 0.000075195 0.000107074 9 1 0.000429158 0.000028530 0.000152878 10 6 0.001287428 0.000033690 0.000247637 11 1 0.000055853 -0.000019667 -0.000024700 12 6 0.001287770 -0.000036280 0.000247893 13 6 0.003409112 -0.000477471 0.001235825 14 1 0.000055973 0.000019560 -0.000024642 15 1 0.000429211 -0.000029420 0.000152886 16 1 0.000264453 -0.000075755 0.000107048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699787 RMS 0.001291373 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400768 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70282 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830630 -0.662375 -0.377362 2 1 0 -2.195742 -1.259982 0.445984 3 1 0 -1.466988 -1.257015 -1.204689 4 6 0 -1.829181 0.665932 -0.377655 5 1 0 -1.464232 1.259411 -1.205240 6 1 0 -2.192993 1.264700 0.445423 7 6 0 0.649967 1.503847 0.628400 8 1 0 0.100791 1.114841 1.474871 9 1 0 0.651262 2.582634 0.580459 10 6 0 1.273399 0.732587 -0.267574 11 1 0 1.826883 1.183929 -1.096428 12 6 0 1.271883 -0.735055 -0.267646 13 6 0 0.646973 -1.505114 0.628331 14 1 0 1.824331 -1.187457 -1.096614 15 1 0 0.646036 -2.583897 0.580287 16 1 0 0.098708 -1.115056 1.474909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328308 2.126475 2.124357 0.000000 5 H 2.124357 3.099838 2.516428 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804386 7 C 3.443463 3.971157 3.932439 2.803644 2.809238 8 H 3.212422 3.460124 3.906875 2.712594 3.106959 9 H 4.196105 4.784268 4.734622 3.277854 3.068380 10 C 3.404845 4.063796 3.513748 3.105247 2.941323 11 H 4.159723 4.953104 4.101160 3.761881 3.293777 12 C 3.105303 3.578999 2.941412 3.404624 3.513303 13 C 2.803594 2.859085 2.808976 3.443368 3.932145 14 H 3.761884 4.306489 3.293827 4.159338 4.100440 15 H 3.277684 3.137911 3.067838 4.195919 4.734169 16 H 2.712595 2.518767 3.106735 3.212580 3.906926 6 7 8 9 10 6 H 0.000000 7 C 2.858862 0.000000 8 H 2.518664 1.081404 0.000000 9 H 3.137670 1.079852 1.804829 0.000000 10 C 3.578740 1.336517 2.134770 2.128118 0.000000 11 H 4.306185 2.112465 3.097700 2.480003 1.094099 12 C 4.063601 2.490454 2.798203 3.480161 1.467644 13 C 3.971238 3.008963 2.806975 4.088031 2.490454 14 H 4.952761 3.405572 3.857940 4.289785 2.162731 15 H 4.784346 4.088029 3.844246 5.166534 3.480161 16 H 3.460487 2.806977 2.229898 3.844252 2.798202 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 C 3.405573 1.336517 0.000000 14 H 2.371387 1.094099 2.112465 0.000000 15 H 4.289788 2.128119 1.079852 2.480004 0.000000 16 H 3.857939 2.134769 1.081404 3.097700 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030607 2.8652952 1.9727132 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216633438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.756144147698E-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=1.32D-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=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-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 -0.004075540 0.000005158 -0.001251184 2 1 -0.000380073 0.000000444 -0.000120137 3 1 -0.000277873 0.000000705 -0.000072181 4 6 -0.004075554 0.000003257 -0.001251423 5 1 -0.000277906 -0.000000147 -0.000072237 6 1 -0.000380051 0.000000363 -0.000120164 7 6 0.002867670 0.000293812 0.001020251 8 1 0.000235965 0.000047986 0.000095278 9 1 0.000341459 0.000016392 0.000122909 10 6 0.001232713 0.000023584 0.000223314 11 1 0.000055540 -0.000012965 -0.000018199 12 6 0.001232992 -0.000026063 0.000223501 13 6 0.002867629 -0.000299799 0.001020253 14 1 0.000055627 0.000012860 -0.000018156 15 1 0.000341519 -0.000017100 0.000122916 16 1 0.000235884 -0.000048487 0.000095260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075554 RMS 0.001109480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96412 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850401 -0.662290 -0.383303 2 1 0 -2.217543 -1.259941 0.439093 3 1 0 -1.482633 -1.257098 -1.208659 4 6 0 -1.848952 0.665888 -0.383598 5 1 0 -1.479878 1.259526 -1.209213 6 1 0 -2.214793 1.264705 0.438530 7 6 0 0.663604 1.505030 0.633308 8 1 0 0.114216 1.117128 1.480030 9 1 0 0.670007 2.583906 0.587312 10 6 0 1.279676 0.732651 -0.266532 11 1 0 1.830451 1.183329 -1.097674 12 6 0 1.278161 -0.735131 -0.266604 13 6 0 0.660610 -1.506325 0.633239 14 1 0 1.827903 -1.186863 -1.097857 15 1 0 0.664783 -2.585208 0.587140 16 1 0 0.112129 -1.117371 1.480067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126381 2.124333 0.000000 5 H 2.124333 3.099802 2.516626 1.081786 0.000000 6 H 2.126382 2.524647 3.099803 1.080887 1.804212 7 C 3.471454 3.997973 3.953293 2.837463 2.837194 8 H 3.240071 3.488711 3.926312 2.744222 3.129447 9 H 4.222836 4.809894 4.755280 3.311588 3.098950 10 C 3.428831 4.086425 3.532288 3.131529 2.963340 11 H 4.179151 4.971667 4.116373 3.783603 3.313084 12 C 3.131585 3.604633 2.963427 3.428612 3.531848 13 C 2.837416 2.895196 2.836933 3.471364 3.953005 14 H 3.783608 4.328186 3.313135 4.178770 4.115658 15 H 3.311423 3.175855 3.098413 4.222656 4.754833 16 H 2.744225 2.555646 3.129223 3.240232 3.926367 6 7 8 9 10 6 H 0.000000 7 C 2.894972 0.000000 8 H 2.555540 1.081311 0.000000 9 H 3.175610 1.079875 1.804796 0.000000 10 C 3.604373 1.336349 2.134620 2.127885 0.000000 11 H 4.327880 2.112184 3.097484 2.479400 1.094194 12 C 4.086231 2.491153 2.799351 3.480666 1.467783 13 C 3.998057 3.011356 2.810356 4.090500 2.491153 14 H 4.971324 3.405703 3.858834 4.289432 2.162450 15 H 4.809976 4.090498 3.848073 5.169117 3.480666 16 H 3.489076 2.810358 2.234500 3.848077 2.799350 11 12 13 14 15 11 H 0.000000 12 C 2.162450 0.000000 13 C 3.405705 1.336348 0.000000 14 H 2.370194 1.094194 2.112185 0.000000 15 H 4.289434 2.127885 1.079875 2.479401 0.000000 16 H 3.858834 2.134619 1.081311 3.097484 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955465 2.8137502 1.9483005 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0122607373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750350030606E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 -0.003521584 0.000002180 -0.001040757 2 1 -0.000336645 0.000000925 -0.000104406 3 1 -0.000239567 0.000001202 -0.000057807 4 6 -0.003521598 0.000005088 -0.001040978 5 1 -0.000239592 -0.000000721 -0.000057854 6 1 -0.000336632 -0.000000211 -0.000104433 7 6 0.002398807 0.000163796 0.000834596 8 1 0.000206509 0.000027374 0.000082055 9 1 0.000270426 0.000007944 0.000098861 10 6 0.001165794 0.000016013 0.000199565 11 1 0.000056041 -0.000007858 -0.000012041 12 6 0.001166017 -0.000018358 0.000199696 13 6 0.002398958 -0.000168808 0.000834604 14 1 0.000056101 0.000007752 -0.000012013 15 1 0.000270488 -0.000008503 0.000098868 16 1 0.000206477 -0.000027813 0.000082044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521598 RMS 0.000950544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870354 -0.662214 -0.389063 2 1 0 -2.240106 -1.259882 0.432145 3 1 0 -1.498295 -1.257169 -1.212368 4 6 0 -1.868905 0.665853 -0.389359 5 1 0 -1.495542 1.259628 -1.212926 6 1 0 -2.237355 1.264694 0.431580 7 6 0 0.676920 1.505751 0.637982 8 1 0 0.127810 1.118552 1.485113 9 1 0 0.687360 2.584688 0.593758 10 6 0 1.286569 0.732698 -0.265436 11 1 0 1.834661 1.182939 -1.098671 12 6 0 1.285055 -0.735192 -0.265507 13 6 0 0.673928 -1.507073 0.637913 14 1 0 1.832117 -1.186482 -1.098852 15 1 0 0.682140 -2.586026 0.593586 16 1 0 0.125722 -1.118825 1.485150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328068 2.126292 2.124314 0.000000 5 H 2.124315 3.099769 2.516799 1.081772 0.000000 6 H 2.126293 2.524578 3.099769 1.080883 1.804082 7 C 3.499071 4.024940 3.973548 2.870903 2.864617 8 H 3.267465 3.517488 3.945210 2.775870 3.151918 9 H 4.248554 4.834967 4.774835 3.344090 3.128091 10 C 3.453581 4.110284 3.551299 3.158614 2.985889 11 H 4.199437 4.991443 4.132270 3.806167 3.333045 12 C 3.158671 3.631637 2.985975 3.453366 3.550864 13 C 2.870860 2.931730 2.864358 3.498985 3.973266 14 H 3.806172 4.351131 3.333096 4.199058 4.131559 15 H 3.343931 3.213136 3.127560 4.248380 4.774394 16 H 2.775876 2.593426 3.151694 3.267629 3.945269 6 7 8 9 10 6 H 0.000000 7 C 2.931503 0.000000 8 H 2.593317 1.081239 0.000000 9 H 3.212888 1.079894 1.804762 0.000000 10 C 3.631376 1.336206 2.134486 2.127706 0.000000 11 H 4.350824 2.111998 3.097326 2.479015 1.094259 12 C 4.110091 2.491575 2.800046 3.480974 1.467890 13 C 4.025026 3.012826 2.812455 4.092022 2.491574 14 H 4.991101 3.405758 3.859368 4.289186 2.162280 15 H 4.835053 4.092021 3.850455 5.170716 3.480974 16 H 3.517855 2.812457 2.237378 3.850458 2.800045 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 C 3.405759 1.336206 0.000000 14 H 2.369423 1.094259 2.111998 0.000000 15 H 4.289188 2.127706 1.079894 2.479015 0.000000 16 H 3.859368 2.134485 1.081239 3.097326 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896996 2.7628958 1.9241658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082358584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.745396286131E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003033068 -0.000000081 -0.000859087 2 1 -0.000297215 0.000001345 -0.000090900 3 1 -0.000204716 0.000001685 -0.000044649 4 6 -0.003033074 0.000006338 -0.000859287 5 1 -0.000204735 -0.000001275 -0.000044690 6 1 -0.000297210 -0.000000715 -0.000090925 7 6 0.001997065 0.000075040 0.000675159 8 1 0.000177387 0.000012991 0.000068421 9 1 0.000213959 0.000002428 0.000079321 10 6 0.001089421 0.000010355 0.000178269 11 1 0.000056907 -0.000004229 -0.000006458 12 6 0.001089593 -0.000012547 0.000178354 13 6 0.001997337 -0.000079215 0.000675172 14 1 0.000056945 0.000004121 -0.000006441 15 1 0.000214018 -0.000002872 0.000079325 16 1 0.000177388 -0.000013369 0.000068418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033074 RMS 0.000812392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248052 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48671 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890470 -0.662146 -0.394614 2 1 0 -2.263467 -1.259812 0.425130 3 1 0 -1.513844 -1.257229 -1.215735 4 6 0 -1.889022 0.665827 -0.394911 5 1 0 -1.511092 1.259719 -1.216296 6 1 0 -2.260715 1.264673 0.424563 7 6 0 0.689897 1.506086 0.642383 8 1 0 0.141343 1.119242 1.489967 9 1 0 0.703471 2.585068 0.599800 10 6 0 1.294067 0.732731 -0.264272 11 1 0 1.839643 1.182730 -1.099342 12 6 0 1.292554 -0.735240 -0.264343 13 6 0 0.686906 -1.507436 0.642314 14 1 0 1.837101 -1.186281 -1.099522 15 1 0 0.698255 -2.586440 0.599628 16 1 0 0.139256 -1.119544 1.490004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.124301 3.099738 2.516949 1.081763 0.000000 6 H 2.126209 2.524486 3.099739 1.080884 1.803989 7 C 3.526314 4.052129 3.993117 2.903934 2.891321 8 H 3.294428 3.546391 3.963343 2.807265 3.173978 9 H 4.273382 4.859663 4.793318 3.375493 3.155795 10 C 3.479073 4.135402 3.570656 3.186470 3.008817 11 H 4.220658 5.012538 4.148834 3.829668 3.353660 12 C 3.186528 3.660032 3.008902 3.478859 3.570225 13 C 2.903895 2.968702 2.891064 3.526232 3.992840 14 H 3.829674 4.375458 3.353710 4.220281 4.148126 15 H 3.375340 3.249952 3.155269 4.273212 4.792883 16 H 2.807274 2.631864 3.173755 3.294596 3.963407 6 7 8 9 10 6 H 0.000000 7 C 2.968474 0.000000 8 H 2.631752 1.081184 0.000000 9 H 3.249700 1.079907 1.804725 0.000000 10 C 3.659772 1.336085 2.134366 2.127575 0.000000 11 H 4.375150 2.111891 3.097221 2.478815 1.094300 12 C 4.135211 2.491765 2.800357 3.481122 1.467972 13 C 4.052218 3.013524 2.813466 4.092758 2.491765 14 H 5.012196 3.405753 3.859597 4.289043 2.162207 15 H 4.859755 4.092758 3.851614 5.171510 3.481122 16 H 3.546761 2.813468 2.238787 3.851617 2.800356 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405754 1.336085 0.000000 14 H 2.369012 1.094300 2.111891 0.000000 15 H 4.289045 2.127575 1.079907 2.478816 0.000000 16 H 3.859597 2.134366 1.081184 3.097221 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853584 2.7128378 1.9002859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4095355308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.741169889676E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002604743 -0.000001965 -0.000703453 2 1 -0.000261933 0.000001800 -0.000079654 3 1 -0.000173202 0.000002231 -0.000032534 4 6 -0.002604748 0.000007334 -0.000703634 5 1 -0.000173217 -0.000001884 -0.000032568 6 1 -0.000261932 -0.000001247 -0.000079678 7 6 0.001655657 0.000020566 0.000538631 8 1 0.000149593 0.000003988 0.000055235 9 1 0.000169615 -0.000000788 0.000063113 10 6 0.001007023 0.000006109 0.000160370 11 1 0.000057723 -0.000001866 -0.000001626 12 6 0.001007149 -0.000008135 0.000160415 13 6 0.001655988 -0.000024029 0.000538649 14 1 0.000057743 0.000001757 -0.000001618 15 1 0.000169669 0.000000435 0.000063115 16 1 0.000149615 -0.000004307 0.000055237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604748 RMS 0.000692810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261766 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74800 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910732 -0.662085 -0.399929 2 1 0 -2.287700 -1.259733 0.418017 3 1 0 -1.529114 -1.257278 -1.218655 4 6 0 -1.909283 0.665807 -0.400228 5 1 0 -1.526363 1.259798 -1.219219 6 1 0 -2.284948 1.264646 0.417448 7 6 0 0.702517 1.506132 0.646468 8 1 0 0.154592 1.119375 1.494446 9 1 0 0.718502 2.585150 0.605404 10 6 0 1.302155 0.732755 -0.263023 11 1 0 1.845523 1.182657 -1.099612 12 6 0 1.300643 -0.735280 -0.263093 13 6 0 0.699529 -1.507508 0.646399 14 1 0 1.842982 -1.186220 -1.099792 15 1 0 0.713291 -2.586553 0.605233 16 1 0 0.152508 -1.119705 1.494483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327893 2.126130 2.124291 0.000000 5 H 2.124291 3.099712 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080891 1.803928 7 C 3.553193 4.079657 4.011894 2.936532 2.917083 8 H 3.320817 3.575423 3.980486 2.838150 3.195201 9 H 4.297453 4.884208 4.810740 3.405940 3.182016 10 C 3.505276 4.161836 3.590201 3.215065 3.031929 11 H 4.242886 5.035077 4.166008 3.854198 3.374888 12 C 3.215122 3.689874 3.032013 3.505065 3.589774 13 C 2.936496 3.006176 2.916829 3.553116 4.011622 14 H 3.854204 4.401327 3.374937 4.242510 4.165303 15 H 3.405792 3.286555 3.181496 4.297289 4.810310 16 H 2.838164 2.670768 3.194980 3.320989 3.980556 6 7 8 9 10 6 H 0.000000 7 C 3.005946 0.000000 8 H 2.670652 1.081143 0.000000 9 H 3.286301 1.079917 1.804684 0.000000 10 C 3.689614 1.335983 2.134262 2.127482 0.000000 11 H 4.401020 2.111845 3.097158 2.478757 1.094322 12 C 4.161646 2.491783 2.800380 3.481153 1.468036 13 C 4.079750 3.013641 2.813655 4.092907 2.491783 14 H 5.034735 3.405707 3.859598 4.288983 2.162207 15 H 4.884304 4.092906 3.851850 5.171705 3.481153 16 H 3.575797 2.813656 2.239082 3.851852 2.800379 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405707 1.335983 0.000000 14 H 2.368878 1.094322 2.111845 0.000000 15 H 4.288984 2.127483 1.079917 2.478758 0.000000 16 H 3.859598 2.134262 1.081143 3.097158 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823263 2.6636737 1.8766267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1159392842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.737570632542E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.69D-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 -0.002231095 -0.000003753 -0.000571004 2 1 -0.000230733 0.000002403 -0.000070711 3 1 -0.000144889 0.000002930 -0.000021192 4 6 -0.002231096 0.000008349 -0.000571166 5 1 -0.000144902 -0.000002638 -0.000021221 6 1 -0.000230736 -0.000001917 -0.000070732 7 6 0.001367269 -0.000007741 0.000422241 8 1 0.000123870 -0.000000814 0.000043093 9 1 0.000134967 -0.000002287 0.000049437 10 6 0.000922170 0.000002916 0.000145850 11 1 0.000058189 -0.000000497 0.000002371 12 6 0.000922254 -0.000004772 0.000145863 13 6 0.001367617 0.000004880 0.000422264 14 1 0.000058196 0.000000387 0.000002371 15 1 0.000135013 0.000002005 0.000049436 16 1 0.000123906 0.000000548 0.000043100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231096 RMS 0.000589666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394390 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00930 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931120 -0.662029 -0.404978 2 1 0 -2.312930 -1.259651 0.410753 3 1 0 -1.543896 -1.257318 -1.221000 4 6 0 -1.929672 0.665794 -0.405278 5 1 0 -1.541146 1.259867 -1.221567 6 1 0 -2.310177 1.264616 0.410182 7 6 0 0.714765 1.505991 0.650186 8 1 0 0.167344 1.119149 1.498414 9 1 0 0.732610 2.585039 0.610509 10 6 0 1.310818 0.732770 -0.261663 11 1 0 1.852416 1.182674 -1.099410 12 6 0 1.309307 -0.735313 -0.261734 13 6 0 0.711781 -1.507393 0.650118 14 1 0 1.849875 -1.186250 -1.099591 15 1 0 0.727403 -2.586471 0.610338 16 1 0 0.165265 -1.119507 1.498452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126061 2.524269 3.099692 1.080902 1.803895 7 C 3.579719 4.107680 4.029734 2.968666 2.941627 8 H 3.346498 3.604643 3.996392 2.868284 3.215126 9 H 4.320894 4.908855 4.827070 3.435560 3.206641 10 C 3.532162 4.189682 3.609732 3.244362 3.054987 11 H 4.266183 5.059214 4.183692 3.879842 3.396637 12 C 3.244420 3.721259 3.055069 3.531953 3.609308 13 C 2.968634 3.044264 2.941376 3.579647 4.029467 14 H 3.879848 4.428936 3.396685 4.265807 4.182988 15 H 3.435417 3.323238 3.206126 4.320735 4.826645 16 H 2.868303 2.710014 3.214909 3.346677 3.996468 6 7 8 9 10 6 H 0.000000 7 C 3.044033 0.000000 8 H 2.709893 1.081114 0.000000 9 H 3.322981 1.079925 1.804642 0.000000 10 C 3.721000 1.335896 2.134172 2.127418 0.000000 11 H 4.428630 2.111841 3.097126 2.478793 1.094332 12 C 4.189493 2.491690 2.800219 3.481109 1.468084 13 C 4.107777 3.013385 2.813314 4.092676 2.491690 14 H 5.058873 3.405635 3.859456 4.288979 2.162254 15 H 4.908954 4.092675 3.851489 5.171512 3.481109 16 H 3.605022 2.813315 2.238656 3.851490 2.800219 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 C 3.405636 1.335896 0.000000 14 H 2.368925 1.094332 2.111841 0.000000 15 H 4.288980 2.127418 1.079925 2.478794 0.000000 16 H 3.859456 2.134172 1.081113 3.097127 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804036 2.6154924 1.8531544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8271950635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.734510145378E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001906619 -0.000005733 -0.000458893 2 1 -0.000203351 0.000003298 -0.000064168 3 1 -0.000119656 0.000003910 -0.000010248 4 6 -0.001906611 0.000009658 -0.000459036 5 1 -0.000119667 -0.000003668 -0.000010273 6 1 -0.000203358 -0.000002873 -0.000064188 7 6 0.001124642 -0.000018237 0.000323727 8 1 0.000100674 -0.000002708 0.000032296 9 1 0.000107841 -0.000002625 0.000037846 10 6 0.000838102 0.000000529 0.000133971 11 1 0.000058145 0.000000168 0.000005555 12 6 0.000838147 -0.000002216 0.000133957 13 6 0.001124976 0.000015883 0.000323755 14 1 0.000058138 -0.000000279 0.000005547 15 1 0.000107879 0.000002400 0.000037844 16 1 0.000100719 0.000002491 0.000032308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906619 RMS 0.000501007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829960 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27059 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951611 -0.661978 -0.409727 2 1 0 -2.339333 -1.259567 0.403255 3 1 0 -1.557924 -1.257347 -1.222602 4 6 0 -1.950163 0.665785 -0.410029 5 1 0 -1.555175 1.259924 -1.223172 6 1 0 -2.336580 1.264589 0.402681 7 6 0 0.726617 1.505756 0.653486 8 1 0 0.179396 1.118746 1.501739 9 1 0 0.745920 2.584830 0.615043 10 6 0 1.320047 0.732780 -0.260170 11 1 0 1.860437 1.182736 -1.098671 12 6 0 1.318537 -0.735341 -0.260241 13 6 0 0.723637 -1.507183 0.653418 14 1 0 1.857895 -1.186328 -1.098854 15 1 0 0.740717 -2.586291 0.614871 16 1 0 0.177323 -1.119130 1.501779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803889 0.000000 4 C 1.327764 2.125997 2.124279 0.000000 5 H 2.124279 3.099678 2.517273 1.081767 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.605884 4.136385 4.046427 3.000295 2.964600 8 H 3.371331 3.634149 4.010752 2.897422 3.233235 9 H 4.343799 4.933866 4.842206 3.464444 3.229466 10 C 3.559700 4.219081 3.628994 3.274328 3.077687 11 H 4.290610 5.085145 4.201733 3.906679 3.418752 12 C 3.274385 3.754338 3.077768 3.559493 3.628572 13 C 3.000267 3.083128 2.964353 3.605817 4.046165 14 H 3.906683 4.458522 3.418797 4.290234 4.201029 15 H 3.464305 3.360310 3.228955 4.343645 4.841786 16 H 2.897448 2.749552 3.233023 3.371517 4.010836 6 7 8 9 10 6 H 0.000000 7 C 3.082895 0.000000 8 H 2.749424 1.081093 0.000000 9 H 3.360051 1.079931 1.804600 0.000000 10 C 3.754080 1.335821 2.134099 2.127372 0.000000 11 H 4.458219 2.111858 3.097116 2.478877 1.094334 12 C 4.218894 2.491542 2.799974 3.481027 1.468121 13 C 4.136486 3.012941 2.812713 4.092254 2.491542 14 H 5.084802 3.405554 3.859250 4.289005 2.162324 15 H 4.933969 4.092253 3.850833 5.171123 3.481027 16 H 3.634534 2.812713 2.237877 3.850834 2.799974 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 C 3.405554 1.335821 0.000000 14 H 2.369065 1.094334 2.111858 0.000000 15 H 4.289005 2.127372 1.079931 2.478878 0.000000 16 H 3.859250 2.134099 1.081093 3.097116 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794254 2.5683786 1.8298476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432027560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.731910566528E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-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=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-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 -0.001626031 -0.000008259 -0.000364403 2 1 -0.000179357 0.000004696 -0.000060262 3 1 -0.000097449 0.000005370 0.000000825 4 6 -0.001626016 0.000011602 -0.000364530 5 1 -0.000097462 -0.000005170 0.000000803 6 1 -0.000179367 -0.000004323 -0.000060278 7 6 0.000921020 -0.000018473 0.000241114 8 1 0.000080217 -0.000002893 0.000022896 9 1 0.000086446 -0.000002310 0.000028129 10 6 0.000757432 -0.000001193 0.000123749 11 1 0.000057537 0.000000395 0.000008038 12 6 0.000757446 -0.000000331 0.000123712 13 6 0.000921324 0.000016544 0.000241145 14 1 0.000057519 -0.000000505 0.000008024 15 1 0.000086477 0.000002128 0.000028126 16 1 0.000080265 0.000002720 0.000022913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626031 RMS 0.000425093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003981089 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53188 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972173 -0.661931 -0.414136 2 1 0 -2.367148 -1.259485 0.395400 3 1 0 -1.570859 -1.257367 -1.223244 4 6 0 -1.970725 0.665780 -0.414439 5 1 0 -1.568110 1.259969 -1.223818 6 1 0 -2.364395 1.264565 0.394823 7 6 0 0.738038 1.505500 0.656313 8 1 0 0.190547 1.118308 1.504291 9 1 0 0.758514 2.584596 0.618939 10 6 0 1.329836 0.732784 -0.258527 11 1 0 1.869696 1.182811 -1.097333 12 6 0 1.328326 -0.735365 -0.258599 13 6 0 0.735061 -1.506951 0.656245 14 1 0 1.867149 -1.186420 -1.097518 15 1 0 0.753315 -2.586083 0.618767 16 1 0 0.188481 -1.118716 1.504335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803909 7 C 3.631647 4.165981 4.061671 3.031342 2.985548 8 H 3.395140 3.664061 4.023162 2.925304 3.248926 9 H 4.366215 4.959505 4.855954 3.492631 3.250165 10 C 3.587856 4.250229 3.647658 3.304921 3.099645 11 H 4.316224 5.113111 4.219921 3.934780 3.440997 12 C 3.304977 3.789319 3.099725 3.587649 3.647238 13 C 3.031319 3.122976 2.985304 3.631584 4.061414 14 H 3.934780 4.490369 3.441038 4.315845 4.219216 15 H 3.492497 3.398094 3.249658 4.366065 4.855538 16 H 2.925340 2.789407 3.248721 3.395334 4.023254 6 7 8 9 10 6 H 0.000000 7 C 3.122741 0.000000 8 H 2.789271 1.081079 0.000000 9 H 3.397833 1.079937 1.804559 0.000000 10 C 3.789063 1.335757 2.134043 2.127337 0.000000 11 H 4.490071 2.111883 3.097120 2.478975 1.094334 12 C 4.250043 2.491381 2.799719 3.480934 1.468150 13 C 4.166085 3.012453 2.812057 4.091784 2.491381 14 H 5.112766 3.405474 3.859039 4.289040 2.162396 15 H 4.959612 4.091784 3.850114 5.170682 3.480934 16 H 3.664454 2.812057 2.237026 3.850115 2.799719 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 C 3.405474 1.335757 0.000000 14 H 2.369233 1.094334 2.111883 0.000000 15 H 4.289041 2.127338 1.079937 2.478975 0.000000 16 H 3.859040 2.134043 1.081079 3.097120 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792948 2.5224216 1.8067094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2641976024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703175255E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384431 -0.000011832 -0.000285023 2 1 -0.000158142 0.000006921 -0.000059460 3 1 -0.000078360 0.000007620 0.000012782 4 6 -0.001384410 0.000014677 -0.000285137 5 1 -0.000078377 -0.000007454 0.000012764 6 1 -0.000158156 -0.000006597 -0.000059474 7 6 0.000750470 -0.000014325 0.000172475 8 1 0.000062535 -0.000002294 0.000014757 9 1 0.000069392 -0.000001747 0.000020156 10 6 0.000682006 -0.000002280 0.000114393 11 1 0.000056385 0.000000381 0.000010006 12 6 0.000681976 0.000000909 0.000114328 13 6 0.000750751 0.000012753 0.000172518 14 1 0.000056359 -0.000000489 0.000009985 15 1 0.000069415 0.000001601 0.000020151 16 1 0.000062586 0.000002158 0.000014780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384431 RMS 0.000360394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006567698 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79315 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992755 -0.661888 -0.418154 2 1 0 -2.396672 -1.259406 0.387020 3 1 0 -1.582268 -1.257375 -1.222644 4 6 0 -1.991307 0.665779 -0.418459 5 1 0 -1.579520 1.260000 -1.223221 6 1 0 -2.393919 1.264547 0.386440 7 6 0 0.748974 1.505266 0.658611 8 1 0 0.200593 1.117919 1.505933 9 1 0 0.770427 2.584381 0.622147 10 6 0 1.340183 0.732785 -0.256728 11 1 0 1.880299 1.182877 -1.095335 12 6 0 1.338671 -0.735387 -0.256801 13 6 0 0.746002 -1.506740 0.658545 14 1 0 1.877747 -1.186507 -1.095525 15 1 0 0.765232 -2.585893 0.621973 16 1 0 0.198538 -1.118349 1.505982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803962 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.656919 4.196697 4.075045 3.061692 3.003886 8 H 3.417689 3.694513 4.033082 2.951634 3.261483 9 H 4.388127 4.986031 4.868009 3.520095 3.268274 10 C 3.616579 4.283377 3.665303 3.336086 3.120373 11 H 4.343072 5.143404 4.237972 3.964200 3.463040 12 C 3.336141 3.826473 3.120450 3.616373 3.664884 13 C 3.061674 3.164064 3.003647 3.656861 4.074793 14 H 3.964194 4.524811 3.463074 4.342690 4.237262 15 H 3.519964 3.436918 3.267770 4.387980 4.867596 16 H 2.951681 2.829680 3.261288 3.417895 4.033185 6 7 8 9 10 6 H 0.000000 7 C 3.163827 0.000000 8 H 2.829533 1.081071 0.000000 9 H 3.436656 1.079944 1.804522 0.000000 10 C 3.826219 1.335702 2.134003 2.127310 0.000000 11 H 4.524518 2.111908 3.097132 2.479066 1.094335 12 C 4.283191 2.491234 2.799500 3.480848 1.468172 13 C 4.196806 3.012007 2.811471 4.091355 2.491234 14 H 5.143055 3.405402 3.858861 4.289073 2.162460 15 H 4.986141 4.091355 3.849471 5.170276 3.480848 16 H 3.694916 2.811472 2.236269 3.849471 2.799500 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 C 3.405402 1.335702 0.000000 14 H 2.369385 1.094335 2.111908 0.000000 15 H 4.289073 2.127310 1.079944 2.479066 0.000000 16 H 3.858862 2.134003 1.081071 3.097132 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799991 2.4777282 1.7837754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9908944551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827119632E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177401 -0.000017225 -0.000218488 2 1 -0.000138860 0.000010478 -0.000062606 3 1 -0.000062710 0.000011156 0.000026732 4 6 -0.001177365 0.000019641 -0.000218589 5 1 -0.000062734 -0.000011016 0.000026717 6 1 -0.000138883 -0.000010200 -0.000062616 7 6 0.000608007 -0.000009614 0.000115798 8 1 0.000047563 -0.000001485 0.000007628 9 1 0.000055658 -0.000001208 0.000013767 10 6 0.000612904 -0.000002682 0.000105554 11 1 0.000054732 0.000000239 0.000011698 12 6 0.000612842 0.000001453 0.000105466 13 6 0.000608262 0.000008338 0.000115850 14 1 0.000054696 -0.000000345 0.000011668 15 1 0.000055673 0.000001089 0.000013760 16 1 0.000047617 0.000001382 0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177401 RMS 0.000305589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011463359 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05441 # 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 -2.013282 -0.661847 -0.421721 2 1 0 -2.428264 -1.259331 0.377882 3 1 0 -1.591614 -1.257372 -1.220435 4 6 0 -2.011834 0.665781 -0.422027 5 1 0 -1.588867 1.260015 -1.221016 6 1 0 -2.425511 1.264538 0.377299 7 6 0 0.759352 1.505071 0.660322 8 1 0 0.209320 1.117611 1.506520 9 1 0 0.781648 2.584202 0.624627 10 6 0 1.351081 0.732782 -0.254775 11 1 0 1.892346 1.182926 -1.092617 12 6 0 1.349568 -0.735406 -0.254850 13 6 0 0.756385 -1.506567 0.660257 14 1 0 1.889784 -1.186578 -1.092815 15 1 0 0.776454 -2.585738 0.624452 16 1 0 0.207278 -1.118060 1.506575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124277 0.000000 5 H 2.124278 3.099704 2.517388 1.081849 0.000000 6 H 2.125871 2.523871 3.099705 1.081000 1.804052 7 C 3.681555 4.228781 4.085998 3.091174 3.018876 8 H 3.438683 3.725658 4.039825 2.976066 3.270046 9 H 4.409457 5.013698 4.877942 3.546740 3.283170 10 C 3.645792 4.318822 3.681395 3.367738 3.139250 11 H 4.371180 5.176355 4.255510 3.994965 3.484432 12 C 3.367791 3.866117 3.139324 3.645586 3.680975 13 C 3.091161 3.206688 3.018642 3.681503 4.085751 14 H 3.994951 4.562212 3.484456 4.370791 4.254793 15 H 3.546612 3.477121 3.282669 4.409313 4.877531 16 H 2.976129 2.870538 3.269864 3.438903 4.039942 6 7 8 9 10 6 H 0.000000 7 C 3.206448 0.000000 8 H 2.870376 1.081070 0.000000 9 H 3.476859 1.079951 1.804490 0.000000 10 C 3.865867 1.335655 2.133980 2.127289 0.000000 11 H 4.561929 2.111930 3.097152 2.479144 1.094338 12 C 4.318635 2.491110 2.799332 3.480777 1.468189 13 C 4.228894 3.011639 2.811005 4.091002 2.491110 14 H 5.176000 3.405340 3.858729 4.289098 2.162512 15 H 5.013810 4.091002 3.848958 5.169942 3.480777 16 H 3.726072 2.811005 2.235672 3.848958 2.799332 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 C 3.405340 1.335655 0.000000 14 H 2.369506 1.094338 2.111930 0.000000 15 H 4.289098 2.127289 1.079951 2.479144 0.000000 16 H 3.858729 2.133980 1.081069 3.097152 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816076 2.4344404 1.7611183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7245882509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228210836E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001030 -0.000025604 -0.000162798 2 1 -0.000120311 0.000016152 -0.000071068 3 1 -0.000051211 0.000016745 0.000044289 4 6 -0.001000976 0.000027656 -0.000162890 5 1 -0.000051246 -0.000016622 0.000044279 6 1 -0.000120346 -0.000015921 -0.000071076 7 6 0.000489548 -0.000006309 0.000068969 8 1 0.000035190 -0.000000717 0.000001192 9 1 0.000044519 -0.000000827 0.000008741 10 6 0.000550615 -0.000002269 0.000097371 11 1 0.000052610 0.000000001 0.000013389 12 6 0.000550508 0.000001170 0.000097254 13 6 0.000489789 0.000005276 0.000069036 14 1 0.000052565 -0.000000106 0.000013346 15 1 0.000044526 0.000000731 0.000008730 16 1 0.000035248 0.000000642 0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001030 RMS 0.000259590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020500806 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31565 # 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 -2.033641 -0.661810 -0.424762 2 1 0 -2.462312 -1.259262 0.367678 3 1 0 -1.598256 -1.257354 -1.216153 4 6 0 -2.032193 0.665785 -0.425071 5 1 0 -1.595509 1.260011 -1.216737 6 1 0 -2.459559 1.264539 0.367092 7 6 0 0.769075 1.504917 0.661381 8 1 0 0.216507 1.117382 1.505897 9 1 0 0.792122 2.584062 0.626350 10 6 0 1.362510 0.732777 -0.252679 11 1 0 1.905913 1.182956 -1.089125 12 6 0 1.360994 -0.735424 -0.252757 13 6 0 0.766113 -1.506433 0.661317 14 1 0 1.903337 -1.186635 -1.089334 15 1 0 0.786930 -2.585620 0.626172 16 1 0 0.214483 -1.117848 1.505964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081912 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081912 0.000000 6 H 2.125855 2.523803 3.099751 1.081051 1.804194 7 C 3.705351 4.262489 4.093841 3.119555 3.029615 8 H 3.457764 3.757666 4.042561 2.998204 3.273604 9 H 4.430063 5.042756 4.885203 3.572398 3.294065 10 C 3.675367 4.356871 3.695273 3.399737 3.155513 11 H 4.400525 5.212302 4.272055 4.027048 3.504594 12 C 3.399787 3.908582 3.155583 3.675159 3.694852 13 C 3.119548 3.251161 3.029386 3.705305 4.093600 14 H 4.027020 4.602939 3.504602 4.400125 4.271327 15 H 3.572271 3.519036 3.293564 4.429920 4.884793 16 H 2.998288 2.912202 3.273440 3.458004 4.042695 6 7 8 9 10 6 H 0.000000 7 C 3.250918 0.000000 8 H 2.912020 1.081074 0.000000 9 H 3.518776 1.079960 1.804462 0.000000 10 C 3.908337 1.335616 2.133971 2.127273 0.000000 11 H 4.602670 2.111949 3.097181 2.479210 1.094344 12 C 4.356683 2.491012 2.799215 3.480722 1.468202 13 C 4.262607 3.011351 2.810656 4.090727 2.491012 14 H 5.211937 3.405290 3.858642 4.289117 2.162551 15 H 5.042870 4.090727 3.848574 5.169684 3.480722 16 H 3.758098 2.810656 2.235231 3.848574 2.799215 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 C 3.405290 1.335616 0.000000 14 H 2.369593 1.094344 2.111949 0.000000 15 H 4.289117 2.127273 1.079960 2.479210 0.000000 16 H 3.858642 2.133972 1.081074 3.097181 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842527 2.3927558 1.7388519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672256110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.724857741182E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851931 -0.000038668 -0.000116228 2 1 -0.000100758 0.000025078 -0.000086855 3 1 -0.000045147 0.000025516 0.000067675 4 6 -0.000851849 0.000040412 -0.000116313 5 1 -0.000045200 -0.000025392 0.000067670 6 1 -0.000100812 -0.000024901 -0.000086858 7 6 0.000391804 -0.000005122 0.000029920 8 1 0.000025297 -0.000000025 -0.000004892 9 1 0.000035468 -0.000000642 0.000004819 10 6 0.000495198 -0.000000892 0.000090276 11 1 0.000050036 -0.000000354 0.000015371 12 6 0.000495047 -0.000000084 0.000090125 13 6 0.000392039 0.000004285 0.000030004 14 1 0.000049986 0.000000250 0.000015310 15 1 0.000035471 0.000000564 0.000004806 16 1 0.000025353 -0.000000025 -0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851931 RMS 0.000221631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036691320 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57685 # 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 -2.053670 -0.661775 -0.427199 2 1 0 -2.499176 -1.259200 0.356018 3 1 0 -1.601488 -1.257321 -1.209238 4 6 0 -2.052222 0.665791 -0.427509 5 1 0 -1.598741 1.259984 -1.209825 6 1 0 -2.496423 1.264552 0.355429 7 6 0 0.778029 1.504796 0.661725 8 1 0 0.221940 1.117218 1.503922 9 1 0 0.801766 2.583954 0.627285 10 6 0 1.374418 0.732770 -0.250460 11 1 0 1.921025 1.182971 -1.084814 12 6 0 1.372897 -0.735440 -0.250542 13 6 0 0.775073 -1.506331 0.661663 14 1 0 1.918428 -1.186679 -1.085039 15 1 0 0.796573 -2.585532 0.627102 16 1 0 0.219938 -1.117696 1.504003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804405 0.000000 4 C 1.327567 2.125858 2.124293 0.000000 5 H 2.124294 3.099829 2.517307 1.082002 0.000000 6 H 2.125859 2.523754 3.099829 1.081121 1.804404 7 C 3.728043 4.298046 4.097791 3.146535 3.035073 8 H 3.474543 3.790715 4.040367 3.017619 3.271037 9 H 4.449743 5.073425 4.889156 3.596831 3.300046 10 C 3.705102 4.397782 3.706175 3.431864 3.168282 11 H 4.430999 5.251512 4.287028 4.060323 3.522828 12 C 3.431909 3.954136 3.168347 3.704890 3.705749 13 C 3.146535 3.297757 3.034851 3.728003 4.097556 14 H 4.060277 4.647272 3.522815 4.430583 4.286283 15 H 3.596704 3.562949 3.299544 4.449601 4.888745 16 H 3.017731 2.954907 3.270897 3.474807 4.040523 6 7 8 9 10 6 H 0.000000 7 C 3.297510 0.000000 8 H 2.954698 1.081087 0.000000 9 H 3.562693 1.079969 1.804441 0.000000 10 C 3.953897 1.335584 2.133978 2.127263 0.000000 11 H 4.647022 2.111968 3.097220 2.479270 1.094353 12 C 4.397592 2.490935 2.799141 3.480682 1.468211 13 C 4.298170 3.011128 2.810403 4.090517 2.490935 14 H 5.251134 3.405251 3.858593 4.289134 2.162581 15 H 5.073538 4.090517 3.848295 5.169489 3.480682 16 H 3.791168 2.810403 2.234915 3.848295 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 C 3.405251 1.335584 0.000000 14 H 2.369652 1.094353 2.111968 0.000000 15 H 4.289134 2.127263 1.079969 2.479270 0.000000 16 H 3.858594 2.133978 1.081086 3.097220 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881018 2.3529433 1.7171346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214372645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.723671395216E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 -0.000727206 -0.000058577 -0.000077335 2 1 -0.000077807 0.000038713 -0.000112433 3 1 -0.000046517 0.000038908 0.000099534 4 6 -0.000727081 0.000060065 -0.000077417 5 1 -0.000046599 -0.000038764 0.000099536 6 1 -0.000077890 -0.000038601 -0.000112429 7 6 0.000312129 -0.000006140 -0.000003190 8 1 0.000017762 0.000000654 -0.000010934 9 1 0.000028144 -0.000000644 0.000001757 10 6 0.000446488 0.000001622 0.000084788 11 1 0.000047007 -0.000000869 0.000017900 12 6 0.000446291 -0.000002484 0.000084594 13 6 0.000312367 0.000005455 -0.000003079 14 1 0.000046955 0.000000764 0.000017812 15 1 0.000028141 0.000000579 0.000001740 16 1 0.000017816 -0.000000683 -0.000010845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727206 RMS 0.000191460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064450921 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83801 # 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 -2.073159 -0.661743 -0.428956 2 1 0 -2.539075 -1.259145 0.342446 3 1 0 -1.600647 -1.257269 -1.199076 4 6 0 -2.071711 0.665799 -0.429267 5 1 0 -1.597900 1.259932 -1.199666 6 1 0 -2.536322 1.264578 0.341854 7 6 0 0.786091 1.504702 0.661301 8 1 0 0.225445 1.117101 1.500487 9 1 0 0.810481 2.583872 0.627408 10 6 0 1.386704 0.732761 -0.248144 11 1 0 1.937617 1.182974 -1.079671 12 6 0 1.385176 -0.735456 -0.248231 13 6 0 0.783142 -1.506254 0.661243 14 1 0 1.934991 -1.186715 -1.079918 15 1 0 0.805285 -2.585469 0.627221 16 1 0 0.223474 -1.117588 1.500589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804700 0.000000 4 C 1.327543 2.125884 2.124311 0.000000 5 H 2.124312 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099947 1.081216 1.804700 7 C 3.749327 4.335579 4.097072 3.171771 3.034225 8 H 3.488641 3.824941 4.032355 3.033901 3.261260 9 H 4.468255 5.105831 4.889167 3.619752 3.300200 10 C 3.734700 4.441647 3.713321 3.463802 3.176659 11 H 4.462368 5.294066 4.299808 4.094533 3.538390 12 C 3.463838 4.002861 3.176717 3.734483 3.712889 13 C 3.171780 3.346613 3.034012 3.749295 4.096844 14 H 4.094461 4.695278 3.538348 4.461929 4.299040 15 H 3.619623 3.609013 3.299694 4.468111 4.888755 16 H 3.034050 2.998835 3.261152 3.488938 4.032540 6 7 8 9 10 6 H 0.000000 7 C 3.346362 0.000000 8 H 2.998590 1.081107 0.000000 9 H 3.608763 1.079978 1.804426 0.000000 10 C 4.002632 1.335559 2.133998 2.127260 0.000000 11 H 4.695053 2.111990 3.097270 2.479328 1.094364 12 C 4.441451 2.490875 2.799100 3.480655 1.468218 13 C 4.335708 3.010957 2.810222 4.090357 2.490875 14 H 5.293667 3.405222 3.858575 4.289150 2.162604 15 H 5.105941 4.090357 3.848094 5.169343 3.480655 16 H 3.825422 2.810222 2.234690 3.848094 2.799100 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 C 3.405222 1.335559 0.000000 14 H 2.369690 1.094364 2.111989 0.000000 15 H 4.289150 2.127260 1.079978 2.479328 0.000000 16 H 3.858576 2.133998 1.081107 3.097270 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933208 2.3153350 1.6961657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904195896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.722628500639E-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=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624344 -0.000087410 -0.000044970 2 1 -0.000048587 0.000058450 -0.000149855 3 1 -0.000057846 0.000058317 0.000142061 4 6 -0.000624158 0.000088687 -0.000045056 5 1 -0.000057970 -0.000058126 0.000142072 6 1 -0.000048712 -0.000058422 -0.000149842 7 6 0.000248330 -0.000009152 -0.000031751 8 1 0.000012432 0.000001382 -0.000017106 9 1 0.000022269 -0.000000802 -0.000000648 10 6 0.000404230 0.000005300 0.000081248 11 1 0.000043550 -0.000001569 0.000021114 12 6 0.000403978 -0.000006048 0.000080998 13 6 0.000248583 0.000008577 -0.000031605 14 1 0.000043500 0.000001460 0.000020986 15 1 0.000022263 0.000000747 -0.000000670 16 1 0.000012480 -0.000001391 -0.000016976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624344 RMS 0.000169637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106149285 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09914 # 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 -2.091868 -0.661714 -0.429984 2 1 0 -2.581937 -1.259098 0.326494 3 1 0 -1.595308 -1.257197 -1.185096 4 6 0 -2.090420 0.665808 -0.430297 5 1 0 -1.592562 1.259851 -1.185688 6 1 0 -2.579185 1.264617 0.325899 7 6 0 0.793165 1.504628 0.660090 8 1 0 0.226955 1.117018 1.495565 9 1 0 0.818186 2.583811 0.626724 10 6 0 1.399217 0.732752 -0.245765 11 1 0 1.955496 1.182968 -1.073727 12 6 0 1.397679 -0.735472 -0.245860 13 6 0 0.790225 -1.506195 0.660037 14 1 0 1.952830 -1.186744 -1.074005 15 1 0 0.812984 -2.585423 0.626529 16 1 0 0.225024 -1.117510 1.495695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082297 1.805088 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124336 3.100107 2.517049 1.082297 0.000000 6 H 2.125932 2.523717 3.100107 1.081340 1.805088 7 C 3.768914 4.375018 4.091111 3.194938 3.026303 8 H 3.499795 3.860380 4.017895 3.046763 3.243480 9 H 4.485362 5.139934 4.884770 3.640881 3.293845 10 C 3.763794 4.488266 3.716102 3.495154 3.179942 11 H 4.494264 5.339719 4.309874 4.129273 3.550657 12 C 3.495180 4.054519 3.179989 3.763568 3.715660 13 C 3.194957 3.397614 3.026100 3.768891 4.090890 14 H 4.129164 4.746656 3.550575 4.493793 4.309072 15 H 3.640748 3.657137 3.293332 4.485214 4.884354 16 H 3.046962 3.044028 3.243418 3.500136 4.018119 6 7 8 9 10 6 H 0.000000 7 C 3.397357 0.000000 8 H 3.043735 1.081135 0.000000 9 H 3.656897 1.079988 1.804417 0.000000 10 C 4.054301 1.335539 2.134031 2.127264 0.000000 11 H 4.746467 2.112014 3.097332 2.479389 1.094378 12 C 4.488063 2.490829 2.799085 3.480639 1.468224 13 C 4.375153 3.010825 2.810094 4.090237 2.490829 14 H 5.339293 3.405201 3.858582 4.289169 2.162621 15 H 5.140039 4.090237 3.847951 5.169236 3.480639 16 H 3.860899 2.810094 2.234529 3.847951 2.799085 11 12 13 14 15 11 H 0.000000 12 C 2.162622 0.000000 13 C 3.405201 1.335539 0.000000 14 H 2.369713 1.094378 2.112013 0.000000 15 H 4.289169 2.127264 1.079988 2.479389 0.000000 16 H 3.858583 2.134031 1.081135 3.097332 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000278 2.2802692 1.6761599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774677388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.721691996415E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541053 -0.000125844 -0.000018288 2 1 -0.000010648 0.000084735 -0.000198922 3 1 -0.000081272 0.000084195 0.000195153 4 6 -0.000540789 0.000126951 -0.000018381 5 1 -0.000081453 -0.000083924 0.000195176 6 1 -0.000010829 -0.000084817 -0.000198897 7 6 0.000198467 -0.000013668 -0.000056515 8 1 0.000009041 0.000002168 -0.000023315 9 1 0.000017637 -0.000001070 -0.000002540 10 6 0.000368125 0.000009923 0.000079626 11 1 0.000039782 -0.000002424 0.000024903 12 6 0.000367801 -0.000010555 0.000079291 13 6 0.000198751 0.000013160 -0.000056312 14 1 0.000039735 0.000002304 0.000024712 15 1 0.000017624 0.000001020 -0.000002573 16 1 0.000009081 -0.000002154 -0.000023121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541053 RMS 0.000157496 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169652561 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36024 # 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 -2.109595 -0.661686 -0.430288 2 1 0 -2.627304 -1.259060 0.307768 3 1 0 -1.585509 -1.257102 -1.166914 4 6 0 -2.108148 0.665817 -0.430603 5 1 0 -1.582764 1.259739 -1.167509 6 1 0 -2.624553 1.264668 0.307171 7 6 0 0.799216 1.504571 0.658131 8 1 0 0.226559 1.116963 1.489247 9 1 0 0.824855 2.583766 0.625280 10 6 0 1.411771 0.732742 -0.243358 11 1 0 1.974346 1.182955 -1.067078 12 6 0 1.410220 -0.735487 -0.243465 13 6 0 0.796287 -1.506151 0.658084 14 1 0 1.971622 -1.186768 -1.067399 15 1 0 0.819643 -2.585392 0.625075 16 1 0 0.224684 -1.117455 1.489417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516843 1.082498 0.000000 6 H 2.125998 2.523730 3.100300 1.081484 1.805555 7 C 3.786623 4.416045 4.079772 3.215838 3.011102 8 H 3.507966 3.896911 3.996869 3.056176 3.217512 9 H 4.500909 5.175474 4.875867 3.660044 3.280818 10 C 3.792017 4.537086 3.714312 3.525531 3.177896 11 H 4.526232 5.387841 4.316991 4.164047 3.559356 12 C 3.525542 4.108478 3.177928 3.791778 3.713857 13 C 3.215871 3.450327 3.010912 3.786611 4.079562 14 H 4.163887 4.800671 3.559217 4.525716 4.316142 15 H 3.659901 3.706924 3.280295 4.500753 4.875444 16 H 3.056444 3.090337 3.217513 3.508367 3.997146 6 7 8 9 10 6 H 0.000000 7 C 3.450061 0.000000 8 H 3.089977 1.081171 0.000000 9 H 3.706701 1.079999 1.804413 0.000000 10 C 4.108277 1.335525 2.134074 2.127274 0.000000 11 H 4.800532 2.112040 3.097403 2.479451 1.094393 12 C 4.536872 2.490795 2.799091 3.480633 1.468229 13 C 4.416189 3.010724 2.810008 4.090148 2.490795 14 H 5.387375 3.405186 3.858608 4.289191 2.162636 15 H 5.175569 4.090148 3.847853 5.169161 3.480633 16 H 3.897482 2.810008 2.234419 3.847853 2.799091 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 C 3.405186 1.335525 0.000000 14 H 2.369724 1.094393 2.112039 0.000000 15 H 4.289191 2.127274 1.079999 2.479451 0.000000 16 H 3.858609 2.134074 1.081170 3.097402 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082460 2.2479752 1.6572897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850632564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.720829407447E-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=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475098 -0.000171549 0.000003255 2 1 0.000036449 0.000115981 -0.000255226 3 1 -0.000116915 0.000114968 0.000254456 4 6 -0.000474740 0.000172522 0.000003148 5 1 -0.000117162 -0.000114587 0.000254493 6 1 0.000036202 -0.000116197 -0.000255187 7 6 0.000160686 -0.000018853 -0.000077469 8 1 0.000007204 0.000002946 -0.000029116 9 1 0.000014055 -0.000001381 -0.000004024 10 6 0.000337817 0.000014900 0.000079416 11 1 0.000035930 -0.000003331 0.000028832 12 6 0.000337404 -0.000015401 0.000078961 13 6 0.000161008 0.000018365 -0.000077191 14 1 0.000035901 0.000003191 0.000028549 15 1 0.000014039 0.000001333 -0.000004069 16 1 0.000007219 -0.000002905 -0.000028827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475098 RMS 0.000155808 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248378851 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62136 # 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 -2.126248 -0.661661 -0.429940 2 1 0 -2.674369 -1.259030 0.286049 3 1 0 -1.571868 -1.256984 -1.144456 4 6 0 -2.124802 0.665826 -0.430256 5 1 0 -1.569124 1.259599 -1.145054 6 1 0 -2.671619 1.264729 0.285449 7 6 0 0.804315 1.504529 0.655523 8 1 0 0.224545 1.116932 1.481750 9 1 0 0.830559 2.583735 0.623181 10 6 0 1.424195 0.732732 -0.240956 11 1 0 1.993777 1.182937 -1.059871 12 6 0 1.422625 -0.735502 -0.241077 13 6 0 0.801400 -1.506119 0.655485 14 1 0 1.990975 -1.186788 -1.060251 15 1 0 0.825332 -2.585374 0.622963 16 1 0 0.222744 -1.117421 1.481975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082718 1.806062 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516584 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806061 7 C 3.802474 4.458140 4.063511 3.234511 2.989194 8 H 3.513429 3.934285 3.969827 3.062465 3.183976 9 H 4.514906 5.212008 4.862851 3.677263 3.261667 10 C 3.819123 4.587274 3.708325 3.554672 3.170953 11 H 4.557846 5.437490 4.321364 4.198394 3.564744 12 C 3.554662 4.163809 3.170965 3.818866 3.707851 13 C 3.234560 3.504070 2.989022 3.802477 4.063314 14 H 4.198164 4.856252 3.564529 4.557268 4.320453 15 H 3.677105 3.757740 3.261128 4.514738 4.862419 16 H 3.062825 3.137444 3.184061 3.513910 3.970175 6 7 8 9 10 6 H 0.000000 7 C 3.503794 0.000000 8 H 3.136996 1.081211 0.000000 9 H 3.757538 1.080010 1.804413 0.000000 10 C 4.163630 1.335514 2.134125 2.127287 0.000000 11 H 4.856181 2.112065 3.097480 2.479512 1.094409 12 C 4.587045 2.490770 2.799114 3.480635 1.468234 13 C 4.458294 3.010649 2.809959 4.090086 2.490770 14 H 5.436969 3.405177 3.858650 4.289215 2.162647 15 H 5.212089 4.090086 3.847795 5.169112 3.480635 16 H 3.934926 2.809958 2.234353 3.847795 2.799114 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 C 3.405177 1.335514 0.000000 14 H 2.369727 1.094408 2.112064 0.000000 15 H 4.289214 2.127288 1.080010 2.479511 0.000000 16 H 3.858651 2.134124 1.081209 3.097478 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178733 2.2184438 1.6396154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138047581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.720014680871E-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=9.32D-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 -0.000424212 -0.000218920 0.000019929 2 1 0.000089986 0.000148399 -0.000310273 3 1 -0.000161680 0.000146838 0.000311470 4 6 -0.000423759 0.000219790 0.000019806 5 1 -0.000161995 -0.000146328 0.000311518 6 1 0.000089671 -0.000148763 -0.000310222 7 6 0.000133188 -0.000023654 -0.000093999 8 1 0.000006405 0.000003601 -0.000033840 9 1 0.000011393 -0.000001659 -0.000005146 10 6 0.000312777 0.000019419 0.000079756 11 1 0.000032320 -0.000004139 0.000032255 12 6 0.000312268 -0.000019784 0.000079154 13 6 0.000133561 0.000023151 -0.000093624 14 1 0.000032312 0.000003970 0.000031859 15 1 0.000011376 0.000001607 -0.000005204 16 1 0.000006389 -0.000003531 -0.000033438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424212 RMS 0.000162573 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333225545 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88252 # 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 -2.141904 -0.661638 -0.429073 2 1 0 -2.722150 -1.259008 0.261344 3 1 0 -1.555519 -1.256845 -1.118006 4 6 0 -2.140458 0.665835 -0.429390 5 1 0 -1.552777 1.259433 -1.118607 6 1 0 -2.719401 1.264798 0.260740 7 6 0 0.808637 1.504498 0.652419 8 1 0 0.221346 1.116923 1.473383 9 1 0 0.835469 2.583718 0.620573 10 6 0 1.436381 0.732722 -0.238575 11 1 0 2.013422 1.182915 -1.052279 12 6 0 1.434785 -0.735517 -0.238716 13 6 0 0.805739 -1.506098 0.652392 14 1 0 2.010520 -1.186806 -1.052736 15 1 0 0.830222 -2.585368 0.620336 16 1 0 0.219640 -1.117407 1.473679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516280 1.082935 0.000000 6 H 2.126147 2.523807 3.100685 1.081763 1.806554 7 C 3.816735 4.500707 4.043347 3.251281 2.961903 8 H 3.516756 3.972186 3.937934 3.066292 3.144239 9 H 4.527565 5.249023 4.846587 3.692810 3.237622 10 C 3.845082 4.637919 3.699087 3.582550 3.160214 11 H 4.588845 5.487644 4.323666 4.232030 3.567637 12 C 3.582513 4.219504 3.160198 3.844803 3.698590 13 C 3.251350 3.558085 2.961752 3.816755 4.043168 14 H 4.231711 4.912248 3.567324 4.588187 4.322675 15 H 3.692631 3.808864 3.237061 4.527381 4.846143 16 H 3.066770 3.184954 3.144434 3.517341 3.938373 6 7 8 9 10 6 H 0.000000 7 C 3.557797 0.000000 8 H 3.184394 1.081253 0.000000 9 H 3.808692 1.080023 1.804417 0.000000 10 C 4.219354 1.335504 2.134179 2.127303 0.000000 11 H 4.912264 2.112088 3.097557 2.479567 1.094424 12 C 4.637669 2.490753 2.799152 3.480643 1.468240 13 C 4.500874 3.010598 2.809943 4.090049 2.490753 14 H 5.487051 3.405172 3.858703 4.289238 2.162657 15 H 5.249086 4.090049 3.847776 5.169089 3.480643 16 H 3.972918 2.809942 2.234331 3.847774 2.799152 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405172 1.335504 0.000000 14 H 2.369723 1.094423 2.112087 0.000000 15 H 4.289238 2.127303 1.080023 2.479566 0.000000 16 H 3.858704 2.134178 1.081251 3.097554 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286912 2.1913617 1.6230416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617721208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.719230161053E-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=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386145 -0.000260906 0.000031770 2 1 0.000144568 0.000177227 -0.000354433 3 1 -0.000209727 0.000175011 0.000356534 4 6 -0.000385615 0.000261700 0.000031627 5 1 -0.000210100 -0.000174366 0.000356588 6 1 0.000144193 -0.000177739 -0.000354374 7 6 0.000114419 -0.000027217 -0.000105288 8 1 0.000006234 0.000004040 -0.000036914 9 1 0.000009532 -0.000001844 -0.000005916 10 6 0.000292183 0.000022800 0.000079834 11 1 0.000029166 -0.000004721 0.000034609 12 6 0.000291565 -0.000023017 0.000079050 13 6 0.000114849 0.000026664 -0.000104793 14 1 0.000029184 0.000004517 0.000034076 15 1 0.000009509 0.000001788 -0.000005993 16 1 0.000006184 -0.000003937 -0.000036377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386145 RMS 0.000173007 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420233543 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141514 -0.661639 -0.429009 2 1 0 -2.722722 -1.258999 0.259395 3 1 0 -1.554168 -1.256824 -1.115944 4 6 0 -2.140068 0.665835 -0.429326 5 1 0 -1.551427 1.259411 -1.116545 6 1 0 -2.719973 1.264789 0.258792 7 6 0 0.808587 1.504496 0.652471 8 1 0 0.221631 1.116921 1.473625 9 1 0 0.835391 2.583717 0.620613 10 6 0 1.436015 0.732723 -0.238700 11 1 0 2.012747 1.182918 -1.052571 12 6 0 1.434419 -0.735517 -0.238841 13 6 0 0.805688 -1.506096 0.652445 14 1 0 2.009848 -1.186808 -1.053028 15 1 0 0.830144 -2.585367 0.620377 16 1 0 0.219921 -1.117405 1.473920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804739 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516237 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804738 7 C 3.816390 4.501284 4.041633 3.250877 2.959586 8 H 3.516780 3.973482 3.936241 3.066321 3.142135 9 H 4.527252 5.249487 4.845140 3.692425 3.235491 10 C 3.844369 4.637904 3.697168 3.581784 3.157977 11 H 4.587930 5.487157 4.321949 4.231038 3.565569 12 C 3.581748 4.219491 3.157962 3.844090 3.696672 13 C 3.250946 3.558824 2.959435 3.816411 4.041453 14 H 4.230722 4.911710 3.565259 4.587275 4.320961 15 H 3.692247 3.809517 3.234931 4.527068 4.844697 16 H 3.066796 3.186576 3.142328 3.517362 3.936678 6 7 8 9 10 6 H 0.000000 7 C 3.558536 0.000000 8 H 3.186019 1.081215 0.000000 9 H 3.809344 1.080024 1.804390 0.000000 10 C 4.219340 1.335472 2.134102 2.127286 0.000000 11 H 4.911723 2.112009 3.097438 2.479506 1.094387 12 C 4.637655 2.490735 2.799093 3.480634 1.468241 13 C 4.501450 3.010594 2.809925 4.090045 2.490735 14 H 5.486566 3.405125 3.858609 4.289206 2.162641 15 H 5.249550 4.090046 3.847759 5.169086 3.480634 16 H 3.974212 2.809924 2.234327 3.847758 2.799093 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 C 3.405124 1.335472 0.000000 14 H 2.369728 1.094387 2.112009 0.000000 15 H 4.289205 2.127286 1.080024 2.479506 0.000000 16 H 3.858610 2.134102 1.081214 3.097437 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288973 2.1921385 1.6234371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730807354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.719215309981E-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 -0.000389054 0.000000079 0.000027737 2 1 -0.000103240 0.000000456 -0.000059053 3 1 0.000037605 0.000000741 0.000063645 4 6 -0.000389078 0.000000719 0.000027694 5 1 0.000037599 -0.000000799 0.000063638 6 1 -0.000103246 -0.000000263 -0.000059060 7 6 0.000103668 -0.000000646 -0.000083897 8 1 -0.000007442 0.000000027 -0.000018549 9 1 0.000009924 -0.000000023 -0.000006012 10 6 0.000306848 -0.000000181 0.000059833 11 1 0.000041863 -0.000000062 0.000016472 12 6 0.000306122 -0.000000435 0.000059256 13 6 0.000104154 0.000000421 -0.000083555 14 1 0.000041620 -0.000000022 0.000016280 15 1 0.000009873 0.000000002 -0.000006057 16 1 -0.000007214 -0.000000014 -0.000018373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389078 RMS 0.000109844 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 = 0.0007625221 Magnitude of analytic gradient = 0.0007610241 Magnitude of difference = 0.0000048487 Angle between gradients (degrees)= 0.3468 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693071868 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14372 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156818 -0.661615 -0.427845 2 1 0 -2.769663 -1.258993 0.233924 3 1 0 -1.537966 -1.256691 -1.088169 4 6 0 -2.155374 0.665843 -0.428164 5 1 0 -1.535228 1.259252 -1.088774 6 1 0 -2.766917 1.264872 0.233317 7 6 0 0.812456 1.504480 0.648989 8 1 0 0.217506 1.116938 1.464492 9 1 0 0.839851 2.583714 0.617618 10 6 0 1.448314 0.732713 -0.236228 11 1 0 2.033002 1.182892 -1.044483 12 6 0 1.446685 -0.735532 -0.236395 13 6 0 0.809579 -1.506088 0.648978 14 1 0 2.029969 -1.186822 -1.045043 15 1 0 0.834576 -2.585373 0.617357 16 1 0 0.215921 -1.117416 1.464882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126195 2.124366 0.000000 5 H 2.124367 3.100794 2.515944 1.083107 0.000000 6 H 2.126196 2.523867 3.100794 1.081840 1.806935 7 C 3.829899 4.543197 4.020729 3.266739 2.931139 8 H 3.518751 4.010303 3.902803 3.068582 3.100241 9 H 4.539293 5.286039 4.828294 3.707191 3.210447 10 C 3.870123 4.688205 3.688007 3.609415 3.147316 11 H 4.619204 5.537393 4.324960 4.264936 3.569321 12 C 3.609343 4.274670 3.147263 3.869813 3.687481 13 C 3.266833 3.611690 2.931015 3.829943 4.020573 14 H 4.264500 4.967639 3.568879 4.618441 4.323866 15 H 3.706984 3.859643 3.209855 4.539088 4.827835 16 H 3.069212 3.232494 3.100578 3.519471 3.903361 6 7 8 9 10 6 H 0.000000 7 C 3.611386 0.000000 8 H 3.231789 1.081296 0.000000 9 H 3.859509 1.080037 1.804423 0.000000 10 C 4.274557 1.335495 2.134237 2.127318 0.000000 11 H 4.967767 2.112107 3.097633 2.479614 1.094439 12 C 4.687930 2.490743 2.799204 3.480657 1.468246 13 C 4.543382 3.010569 2.809961 4.090034 2.490743 14 H 5.536707 3.405171 3.858770 4.289261 2.162665 15 H 5.286078 4.090034 3.847794 5.169089 3.480657 16 H 4.011156 2.809959 2.234355 3.847792 2.799204 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 C 3.405170 1.335494 0.000000 14 H 2.369716 1.094438 2.112105 0.000000 15 H 4.289260 2.127318 1.080037 2.479613 0.000000 16 H 3.858771 2.134235 1.081293 3.097630 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403904 2.1661239 1.6073153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245883751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.718466989614E-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=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358641 -0.000285013 0.000038609 2 1 0.000186729 0.000193872 -0.000372743 3 1 -0.000247027 0.000190908 0.000374793 4 6 -0.000358091 0.000285750 0.000038446 5 1 -0.000247427 -0.000190155 0.000374835 6 1 0.000186325 -0.000194499 -0.000372687 7 6 0.000103280 -0.000029495 -0.000110948 8 1 0.000006614 0.000004270 -0.000038285 9 1 0.000008367 -0.000001950 -0.000006326 10 6 0.000274631 0.000025043 0.000079367 11 1 0.000026338 -0.000005075 0.000035803 12 6 0.000273879 -0.000025091 0.000078351 13 6 0.000103775 0.000028852 -0.000110309 14 1 0.000026392 0.000004825 0.000035098 15 1 0.000008341 0.000001885 -0.000006427 16 1 0.000006517 -0.000004127 -0.000037578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374835 RMS 0.000179135 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462261115 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156364 -0.661617 -0.427772 2 1 0 -2.770156 -1.258982 0.231749 3 1 0 -1.536573 -1.256668 -1.085872 4 6 0 -2.154920 0.665843 -0.428092 5 1 0 -1.533835 1.259228 -1.086477 6 1 0 -2.767410 1.264860 0.231142 7 6 0 0.812412 1.504477 0.649065 8 1 0 0.217873 1.116936 1.464815 9 1 0 0.839776 2.583712 0.617679 10 6 0 1.447873 0.732715 -0.236387 11 1 0 2.032178 1.182896 -1.044863 12 6 0 1.446245 -0.735532 -0.236553 13 6 0 0.809535 -1.506085 0.649054 14 1 0 2.029151 -1.186824 -1.045421 15 1 0 0.834502 -2.585371 0.617419 16 1 0 0.216283 -1.117414 1.465202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515898 1.082277 0.000000 6 H 2.125761 2.523844 3.099612 1.080997 1.804954 7 C 3.829514 4.543749 4.018913 3.266287 2.928674 8 H 3.518826 4.011702 3.901036 3.068668 3.098034 9 H 4.538941 5.286478 4.826763 3.706759 3.208182 10 C 3.869278 4.688045 3.685944 3.608509 3.144909 11 H 4.618107 5.536688 4.323093 4.263747 3.567073 12 C 3.608438 4.274499 3.144857 3.868970 3.685419 13 C 3.266380 3.612394 2.928549 3.829557 4.018757 14 H 4.263316 4.966861 3.566637 4.617349 4.322004 15 H 3.706553 3.860260 3.207592 4.538736 4.826306 16 H 3.069293 3.234233 3.098366 3.519541 3.901590 6 7 8 9 10 6 H 0.000000 7 C 3.612091 0.000000 8 H 3.233534 1.081255 0.000000 9 H 3.860125 1.080038 1.804394 0.000000 10 C 4.274385 1.335460 2.134154 2.127299 0.000000 11 H 4.966986 2.112022 3.097505 2.479547 1.094399 12 C 4.687771 2.490724 2.799141 3.480647 1.468248 13 C 4.543932 3.010564 2.809941 4.090030 2.490724 14 H 5.536005 3.405119 3.858668 4.289225 2.162648 15 H 5.286517 4.090031 3.847777 5.169086 3.480647 16 H 4.012550 2.809940 2.234350 3.847775 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 C 3.405118 1.335460 0.000000 14 H 2.369722 1.094399 2.112021 0.000000 15 H 4.289224 2.127299 1.080038 2.479547 0.000000 16 H 3.858669 2.134154 1.081254 3.097504 1.804392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405724 2.1670053 1.6077749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371791987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.718449492956E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361863 -0.000000145 0.000033316 2 1 -0.000098764 0.000000592 -0.000063318 3 1 0.000037662 0.000000898 0.000068710 4 6 -0.000361908 0.000000889 0.000033249 5 1 0.000037652 -0.000000954 0.000068699 6 1 -0.000098773 -0.000000410 -0.000063329 7 6 0.000091099 -0.000000396 -0.000087103 8 1 -0.000008031 0.000000081 -0.000018733 9 1 0.000008765 -0.000000001 -0.000006369 10 6 0.000291176 -0.000000122 0.000057457 11 1 0.000040191 -0.000000069 0.000016276 12 6 0.000290268 -0.000000463 0.000056724 13 6 0.000091687 0.000000195 -0.000086675 14 1 0.000039891 -0.000000011 0.000016034 15 1 0.000008700 -0.000000018 -0.000006426 16 1 -0.000007752 -0.000000067 -0.000018512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361908 RMS 0.000103691 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 = 0.0007206055 Magnitude of analytic gradient = 0.0007183952 Magnitude of difference = 0.0000063898 Angle between gradients (degrees)= 0.4774 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765846885 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40495 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171303 -0.661593 -0.426442 2 1 0 -2.816283 -1.258982 0.204139 3 1 0 -1.520467 -1.256527 -1.055677 4 6 0 -2.169861 0.665851 -0.426765 5 1 0 -1.517735 1.259062 -1.056289 6 1 0 -2.813542 1.264946 0.203524 7 6 0 0.816048 1.504470 0.645410 8 1 0 0.213518 1.116976 1.455406 9 1 0 0.843973 2.583719 0.614482 10 6 0 1.460031 0.732706 -0.233900 11 1 0 2.052336 1.182869 -1.036618 12 6 0 1.458360 -0.735548 -0.234102 13 6 0 0.813199 -1.506086 0.645419 14 1 0 2.049137 -1.186837 -1.037311 15 1 0 0.838662 -2.585388 0.614190 16 1 0 0.212088 -1.117446 1.455917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126236 2.124330 0.000000 5 H 2.124330 3.100880 2.515591 1.083268 0.000000 6 H 2.126237 2.523929 3.100880 1.081899 1.807285 7 C 3.842521 4.585326 3.997012 3.281538 2.898715 8 H 3.520231 4.048523 3.865974 3.070273 3.053856 9 H 4.550546 5.322801 4.809106 3.720969 3.181801 10 C 3.894577 4.737675 3.676375 3.635627 3.133762 11 H 4.649030 5.586194 4.326192 4.297229 3.570938 12 C 3.635508 4.328812 3.133658 3.894229 3.675813 13 C 3.281662 3.664550 2.898620 3.842594 3.996887 14 H 4.296644 5.021824 3.570331 4.648135 4.324969 15 H 3.720724 3.909747 3.181166 4.550313 4.808628 16 H 3.071096 3.279941 3.054373 3.521125 3.866686 6 7 8 9 10 6 H 0.000000 7 C 3.664227 0.000000 8 H 3.279054 1.081336 0.000000 9 H 3.909663 1.080053 1.804429 0.000000 10 C 4.328747 1.335485 2.134295 2.127330 0.000000 11 H 5.022097 2.112121 3.097705 2.479648 1.094453 12 C 4.737366 2.490740 2.799270 3.480675 1.468254 13 C 4.585536 3.010558 2.810009 4.090038 2.490740 14 H 5.585387 3.405171 3.858845 4.289281 2.162674 15 H 5.322810 4.090039 3.847849 5.169109 3.480675 16 H 4.049533 2.810007 2.234423 3.847846 2.799269 11 12 13 14 15 11 H 0.000000 12 C 2.162675 0.000000 13 C 3.405171 1.335485 0.000000 14 H 2.369708 1.094452 2.112118 0.000000 15 H 4.289280 2.127330 1.080053 2.479647 0.000000 16 H 3.858846 2.134292 1.081334 3.097701 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526381 2.1420641 1.5921413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967208300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.717727369505E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000339705 -0.000302857 0.000040410 2 1 0.000226955 0.000206416 -0.000379789 3 1 -0.000283681 0.000202544 0.000380827 4 6 -0.000339177 0.000303555 0.000040215 5 1 -0.000284087 -0.000201672 0.000380838 6 1 0.000226540 -0.000207165 -0.000379752 7 6 0.000098453 -0.000029776 -0.000110126 8 1 0.000007175 0.000004209 -0.000037474 9 1 0.000007814 -0.000001918 -0.000006350 10 6 0.000259314 0.000025515 0.000077538 11 1 0.000024037 -0.000005094 0.000035350 12 6 0.000258404 -0.000025385 0.000076248 13 6 0.000099022 0.000029018 -0.000109326 14 1 0.000024124 0.000004792 0.000034451 15 1 0.000007780 0.000001842 -0.000006479 16 1 0.000007032 -0.000004024 -0.000036582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380838 RMS 0.000184079 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511808804 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170795 -0.661595 -0.426366 2 1 0 -2.816697 -1.258969 0.201742 3 1 0 -1.519053 -1.256505 -1.053163 4 6 0 -2.169353 0.665851 -0.426689 5 1 0 -1.516321 1.259039 -1.053775 6 1 0 -2.813956 1.264933 0.201127 7 6 0 0.816008 1.504468 0.645509 8 1 0 0.213950 1.116974 1.455803 9 1 0 0.843898 2.583719 0.614561 10 6 0 1.459529 0.732707 -0.234087 11 1 0 2.051394 1.182872 -1.037074 12 6 0 1.457860 -0.735548 -0.234287 13 6 0 0.813157 -1.506084 0.645517 14 1 0 2.048201 -1.186839 -1.037763 15 1 0 0.838589 -2.585387 0.614270 16 1 0 0.212513 -1.117446 1.456311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099624 2.515546 1.082386 0.000000 6 H 2.125773 2.523904 3.099623 1.081002 1.805179 7 C 3.842101 4.585854 3.995118 3.281047 2.896128 8 H 3.520352 4.050012 3.864144 3.070411 3.051558 9 H 4.550161 5.323216 4.807511 3.720498 3.179427 10 C 3.893624 4.737387 3.674208 3.634605 3.131230 11 H 4.647784 5.585298 4.324223 4.295880 3.568567 12 C 3.634488 4.328502 3.131128 3.893278 3.673648 13 C 3.281169 3.665221 2.896033 3.842173 3.994993 14 H 4.295302 5.020838 3.567968 4.646895 4.323008 15 H 3.720254 3.910329 3.178794 4.549929 4.807035 16 H 3.071226 3.281780 3.052067 3.521238 3.864851 6 7 8 9 10 6 H 0.000000 7 C 3.664899 0.000000 8 H 3.280902 1.081296 0.000000 9 H 3.910245 1.080054 1.804400 0.000000 10 C 4.328435 1.335449 2.134211 2.127311 0.000000 11 H 5.021105 2.112034 3.097576 2.479580 1.094413 12 C 4.737079 2.490721 2.799206 3.480664 1.468256 13 C 4.586062 3.010554 2.809991 4.090036 2.490720 14 H 5.584497 3.405120 3.858744 4.289245 2.162657 15 H 5.323225 4.090037 3.847834 5.169108 3.480664 16 H 4.051015 2.809989 2.234420 3.847831 2.799207 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405118 1.335449 0.000000 14 H 2.369713 1.094413 2.112034 0.000000 15 H 4.289243 2.127311 1.080054 2.479580 0.000000 16 H 3.858745 2.134211 1.081295 3.097575 1.804398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527921 2.1430250 1.5926511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102821103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.717707806058E-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 -0.000343143 -0.000000395 0.000033720 2 1 -0.000092330 0.000000762 -0.000065762 3 1 0.000034329 0.000001054 0.000071067 4 6 -0.000343225 0.000001104 0.000033602 5 1 0.000034312 -0.000001101 0.000071047 6 1 -0.000092345 -0.000000595 -0.000065782 7 6 0.000086056 -0.000000197 -0.000085282 8 1 -0.000007502 0.000000131 -0.000018125 9 1 0.000008220 0.000000018 -0.000006327 10 6 0.000276573 -0.000000063 0.000055309 11 1 0.000038118 -0.000000073 0.000015731 12 6 0.000275446 -0.000000489 0.000054383 13 6 0.000086765 0.000000002 -0.000084758 14 1 0.000037747 -0.000000003 0.000015425 15 1 0.000008138 -0.000000035 -0.000006399 16 1 -0.000007159 -0.000000118 -0.000017848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343225 RMS 0.000098751 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 = 0.0006870640 Magnitude of analytic gradient = 0.0006841658 Magnitude of difference = 0.0000079471 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822138847 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66617 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185772 -0.661571 -0.425062 2 1 0 -2.861418 -1.258970 0.172558 3 1 0 -1.504449 -1.256364 -1.021503 4 6 0 -2.184334 0.665859 -0.425392 5 1 0 -1.501728 1.258878 -1.022130 6 1 0 -2.858686 1.265017 0.171930 7 6 0 0.819727 1.504469 0.641857 8 1 0 0.209881 1.117034 1.446439 9 1 0 0.848141 2.583733 0.611332 10 6 0 1.471645 0.732699 -0.231566 11 1 0 2.071354 1.182846 -1.028795 12 6 0 1.469919 -0.735564 -0.231813 13 6 0 0.816911 -1.506093 0.641891 14 1 0 2.067938 -1.186851 -1.029664 15 1 0 0.842782 -2.585411 0.610998 16 1 0 0.208650 -1.117499 1.447108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126253 2.124272 0.000000 5 H 2.124272 3.100903 2.515243 1.083384 0.000000 6 H 2.126254 2.523988 3.100903 1.081912 1.807527 7 C 3.855265 4.626842 3.973758 3.296463 2.866761 8 H 3.522088 4.086692 3.829188 3.072390 3.007251 9 H 4.561879 5.359078 4.790321 3.734829 3.153621 10 C 3.918945 4.785969 3.665721 3.661724 3.121346 11 H 4.678620 5.633645 4.328529 4.329233 3.573897 12 C 3.661543 4.381547 3.121171 3.918549 3.665117 13 C 3.296621 3.716376 2.866698 3.855378 3.973678 14 H 4.328453 5.074356 3.573073 4.677553 4.327142 15 H 3.734530 3.958886 3.152923 4.561611 4.789822 16 H 3.073458 3.327132 3.007994 3.523208 3.830104 6 7 8 9 10 6 H 0.000000 7 C 3.716032 0.000000 8 H 3.326015 1.081374 0.000000 9 H 3.958870 1.080070 1.804435 0.000000 10 C 4.381546 1.335475 2.134353 2.127337 0.000000 11 H 5.074819 2.112129 3.097773 2.479668 1.094467 12 C 4.785619 2.490742 2.799347 3.480695 1.468264 13 C 4.627086 3.010563 2.810085 4.090060 2.490741 14 H 5.632682 3.405174 3.858931 4.289298 2.162683 15 H 5.359052 4.090061 3.847938 5.169147 3.480695 16 H 4.087910 2.810082 2.234534 3.847934 2.799346 11 12 13 14 15 11 H 0.000000 12 C 2.162684 0.000000 13 C 3.405174 1.335474 0.000000 14 H 2.369699 1.094465 2.112126 0.000000 15 H 4.289297 2.127337 1.080070 2.479667 0.000000 16 H 3.858931 2.134350 1.081370 3.097767 1.804430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650646 2.1183884 1.5771477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8715875027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.717017494350E-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=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326727 -0.000305266 0.000037287 2 1 0.000253095 0.000208449 -0.000366383 3 1 -0.000307021 0.000203710 0.000365898 4 6 -0.000326306 0.000305938 0.000037044 5 1 -0.000307388 -0.000202726 0.000365846 6 1 0.000252712 -0.000209310 -0.000366395 7 6 0.000098767 -0.000028626 -0.000103292 8 1 0.000007991 0.000003939 -0.000034939 9 1 0.000007748 -0.000001809 -0.000005996 10 6 0.000244654 0.000024686 0.000074432 11 1 0.000021940 -0.000004868 0.000033560 12 6 0.000243550 -0.000024351 0.000072806 13 6 0.000099418 0.000027715 -0.000102308 14 1 0.000022065 0.000004504 0.000032429 15 1 0.000007704 0.000001722 -0.000006160 16 1 0.000007797 -0.000003707 -0.000033828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366395 RMS 0.000182859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553062956 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185227 -0.661573 -0.424977 2 1 0 -2.861779 -1.258957 0.169990 3 1 0 -1.503021 -1.256345 -1.018811 4 6 0 -2.183790 0.665859 -0.425307 5 1 0 -1.500300 1.258858 -1.019438 6 1 0 -2.859047 1.265002 0.169362 7 6 0 0.819685 1.504467 0.641968 8 1 0 0.210349 1.117034 1.446886 9 1 0 0.848061 2.583733 0.611419 10 6 0 1.471105 0.732700 -0.231775 11 1 0 2.070340 1.182849 -1.029307 12 6 0 1.469382 -0.735564 -0.232020 13 6 0 0.816867 -1.506092 0.642001 14 1 0 2.066935 -1.186853 -1.030169 15 1 0 0.842705 -2.585411 0.611085 16 1 0 0.209107 -1.117500 1.447549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123807 0.000000 5 H 2.123808 3.099638 2.515204 1.082496 0.000000 6 H 2.125785 2.523961 3.099637 1.081007 1.805402 7 C 3.854815 4.627359 3.971805 3.295937 2.864074 8 H 3.522229 4.088247 3.827300 3.072550 3.004860 9 H 4.561465 5.359481 4.788678 3.734322 3.151157 10 C 3.917919 4.785603 3.663489 3.660626 3.118734 11 H 4.677280 5.632630 4.326509 4.327784 3.571462 12 C 3.660447 4.381153 3.118562 3.917526 3.662889 13 C 3.296093 3.717030 2.864010 3.854926 3.971723 14 H 4.327015 5.073243 3.570650 4.676222 4.325133 15 H 3.734026 3.959450 3.150462 4.561199 4.788181 16 H 3.073607 3.329040 3.005593 3.523338 3.828207 6 7 8 9 10 6 H 0.000000 7 C 3.716688 0.000000 8 H 3.327935 1.081336 0.000000 9 H 3.959434 1.080071 1.804409 0.000000 10 C 4.381150 1.335440 2.134273 2.127319 0.000000 11 H 5.073697 2.112045 3.097649 2.479601 1.094428 12 C 4.785255 2.490723 2.799287 3.480685 1.468265 13 C 4.627602 3.010560 2.810070 4.090058 2.490723 14 H 5.631675 3.405125 3.858835 4.289264 2.162667 15 H 5.359456 4.090060 3.847926 5.169148 3.480684 16 H 4.089455 2.810068 2.234535 3.847923 2.799288 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 C 3.405123 1.335440 0.000000 14 H 2.369704 1.094428 2.112045 0.000000 15 H 4.289261 2.127319 1.080071 2.479601 0.000000 16 H 3.858836 2.134273 1.081335 3.097648 1.804406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651951 2.1193969 1.5776890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856188425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.716997773744E-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 -0.000330194 -0.000000656 0.000029435 2 1 -0.000084061 0.000000940 -0.000065638 3 1 0.000028205 0.000001183 0.000070085 4 6 -0.000330340 0.000001345 0.000029219 5 1 0.000028175 -0.000001216 0.000070047 6 1 -0.000084087 -0.000000791 -0.000065673 7 6 0.000087054 -0.000000065 -0.000078561 8 1 -0.000006010 0.000000167 -0.000016724 9 1 0.000008166 0.000000029 -0.000005891 10 6 0.000261729 -0.000000017 0.000052994 11 1 0.000035555 -0.000000073 0.000014781 12 6 0.000260335 -0.000000502 0.000051828 13 6 0.000087904 -0.000000141 -0.000077932 14 1 0.000035098 0.000000002 0.000014398 15 1 0.000008063 -0.000000048 -0.000005985 16 1 -0.000005592 -0.000000159 -0.000016381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330340 RMS 0.000094330 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 = 0.0006568633 Magnitude of analytic gradient = 0.0006535346 Magnitude of difference = 0.0000090755 Angle between gradients (degrees)= 0.7383 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856066448 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92732 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200598 -0.661549 -0.423878 2 1 0 -2.904723 -1.258955 0.139853 3 1 0 -1.491000 -1.256212 -0.986658 4 6 0 -2.199170 0.665867 -0.424221 5 1 0 -1.488298 1.258711 -0.987312 6 1 0 -2.902008 1.265079 0.139200 7 6 0 0.823782 1.504471 0.638497 8 1 0 0.207062 1.117108 1.437901 9 1 0 0.852639 2.583752 0.608329 10 6 0 1.483247 0.732693 -0.229217 11 1 0 2.089968 1.182825 -1.021148 12 6 0 1.481449 -0.735581 -0.229524 13 6 0 0.821010 -1.506105 0.638563 14 1 0 2.086269 -1.186866 -1.022249 15 1 0 0.847216 -2.585441 0.607936 16 1 0 0.206088 -1.117571 1.438777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100872 2.514925 1.083455 0.000000 6 H 2.126248 2.524036 3.100873 1.081887 1.807664 7 C 3.868741 4.667646 3.952306 3.312230 2.837141 8 H 3.525148 4.124780 3.794015 3.075885 2.962424 9 H 4.573804 5.394778 4.773045 3.749397 3.127585 10 C 3.943668 4.832924 3.657268 3.688182 3.111508 11 H 4.708227 5.679538 4.332831 4.361223 3.579230 12 C 3.687915 4.432703 3.111231 3.943211 3.656616 13 C 3.312427 3.767079 2.837108 3.868909 3.952288 14 H 4.360188 5.125005 3.578118 4.706936 4.331235 15 H 3.749023 4.006958 3.126793 4.573491 4.772520 16 H 3.077267 3.374068 2.963455 3.526567 3.795203 6 7 8 9 10 6 H 0.000000 7 C 3.766712 0.000000 8 H 3.372660 1.081406 0.000000 9 H 4.007038 1.080088 1.804440 0.000000 10 C 4.432790 1.335464 2.134409 2.127339 0.000000 11 H 5.125719 2.112132 3.097833 2.479673 1.094479 12 C 4.832524 2.490746 2.799432 3.480714 1.468275 13 C 4.667943 3.010578 2.810182 4.090092 2.490746 14 H 5.678372 3.405179 3.859022 4.289311 2.162693 15 H 5.394711 4.090094 3.848053 5.169197 3.480715 16 H 4.126280 2.810178 2.234680 3.848047 2.799431 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 C 3.405178 1.335463 0.000000 14 H 2.369694 1.094477 2.112129 0.000000 15 H 4.289310 2.127340 1.080088 2.479671 0.000000 16 H 3.859022 2.134405 1.081402 3.097826 1.804434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772842 2.0944273 1.5620232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430134638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.716347296963E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316671 -0.000294543 0.000030069 2 1 0.000264542 0.000201414 -0.000337227 3 1 -0.000316042 0.000196088 0.000335207 4 6 -0.000316465 0.000295199 0.000029751 5 1 -0.000316314 -0.000194979 0.000335051 6 1 0.000264242 -0.000202393 -0.000337325 7 6 0.000102197 -0.000026099 -0.000091206 8 1 0.000008792 0.000003483 -0.000030928 9 1 0.000008006 -0.000001633 -0.000005305 10 6 0.000229678 0.000022581 0.000069732 11 1 0.000020048 -0.000004414 0.000030492 12 6 0.000228332 -0.000022009 0.000067691 13 6 0.000102948 0.000024998 -0.000090012 14 1 0.000020213 0.000003976 0.000029084 15 1 0.000007950 0.000001530 -0.000005514 16 1 0.000008543 -0.000003198 -0.000029561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337325 RMS 0.000175885 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580014642 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200042 -0.661550 -0.423781 2 1 0 -2.905043 -1.258942 0.137188 3 1 0 -1.489595 -1.256197 -0.983854 4 6 0 -2.198614 0.665867 -0.424124 5 1 0 -1.486893 1.258696 -0.984509 6 1 0 -2.902328 1.265065 0.136535 7 6 0 0.823733 1.504471 0.638607 8 1 0 0.207522 1.117110 1.438358 9 1 0 0.852550 2.583754 0.608409 10 6 0 1.482703 0.732694 -0.229435 11 1 0 2.088951 1.182828 -1.021679 12 6 0 1.480909 -0.735581 -0.229740 13 6 0 0.820959 -1.506105 0.638671 14 1 0 2.085268 -1.186867 -1.022771 15 1 0 0.847131 -2.585442 0.608018 16 1 0 0.206534 -1.117574 1.439226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123755 0.000000 5 H 2.123756 3.099653 2.514894 1.082600 0.000000 6 H 2.125794 2.524008 3.099652 1.081013 1.805612 7 C 3.868273 4.668152 3.950336 3.311682 2.834414 8 H 3.525275 4.126346 3.792085 3.076029 2.959962 9 H 4.573372 5.395170 4.771391 3.748869 3.125086 10 C 3.942626 4.832529 3.655051 3.687067 3.108909 11 H 4.706876 5.678485 4.330851 4.359764 3.576842 12 C 3.686805 4.432281 3.108637 3.942173 3.654403 13 C 3.311876 3.767713 2.834379 3.868438 3.950318 14 H 4.358742 5.123856 3.575747 4.705597 4.329269 15 H 3.748498 4.007505 3.124299 4.573062 4.770871 16 H 3.077396 3.375974 2.960978 3.526680 3.793263 6 7 8 9 10 6 H 0.000000 7 C 3.767350 0.000000 8 H 3.374582 1.081373 0.000000 9 H 4.007582 1.080090 1.804417 0.000000 10 C 4.432364 1.335432 2.134338 2.127322 0.000000 11 H 5.124557 2.112056 3.097721 2.479610 1.094444 12 C 4.832132 2.490730 2.799380 3.480705 1.468276 13 C 4.668446 3.010577 2.810171 4.090093 2.490730 14 H 5.677329 3.405135 3.858937 4.289280 2.162679 15 H 5.395104 4.090095 3.848046 5.169199 3.480705 16 H 4.127832 2.810168 2.234684 3.848041 2.799380 11 12 13 14 15 11 H 0.000000 12 C 2.162678 0.000000 13 C 3.405133 1.335432 0.000000 14 H 2.369698 1.094444 2.112056 0.000000 15 H 4.289277 2.127322 1.080090 2.479611 0.000000 16 H 3.858937 2.134337 1.081371 3.097720 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774045 2.0954360 1.5625674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569360982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.716329093484E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319971 -0.000000838 0.000021610 2 1 -0.000074607 0.000001058 -0.000062749 3 1 0.000020472 0.000001231 0.000065807 4 6 -0.000320220 0.000001518 0.000021234 5 1 0.000020425 -0.000001245 0.000065742 6 1 -0.000074650 -0.000000928 -0.000062809 7 6 0.000091979 -0.000000007 -0.000067774 8 1 -0.000003845 0.000000181 -0.000014655 9 1 0.000008439 0.000000032 -0.000005117 10 6 0.000245630 0.000000005 0.000050142 11 1 0.000032515 -0.000000064 0.000013437 12 6 0.000243906 -0.000000486 0.000048673 13 6 0.000093001 -0.000000226 -0.000067029 14 1 0.000031951 0.000000001 0.000012958 15 1 0.000008309 -0.000000053 -0.000005239 16 1 -0.000003332 -0.000000180 -0.000014230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320220 RMS 0.000089945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264278 Magnitude of analytic gradient = 0.0006231578 Magnitude of difference = 0.0000093237 Angle between gradients (degrees)= 0.8007 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872933268 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18839 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216066 -0.661525 -0.423033 2 1 0 -2.945973 -1.258933 0.106771 3 1 0 -1.480897 -1.256080 -0.952154 4 6 0 -2.214654 0.665877 -0.423400 5 1 0 -1.478228 1.258573 -0.952857 6 1 0 -2.943288 1.265131 0.106072 7 6 0 0.828444 1.504474 0.635479 8 1 0 0.205427 1.117190 1.430059 9 1 0 0.857696 2.583772 0.605621 10 6 0 1.494899 0.732687 -0.226851 11 1 0 2.108094 1.182808 -1.013802 12 6 0 1.493004 -0.735598 -0.227240 13 6 0 0.825729 -1.506120 0.635585 14 1 0 2.104019 -1.186883 -1.015216 15 1 0 0.852186 -2.585474 0.605146 16 1 0 0.204795 -1.117656 1.431211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.083484 1.807700 0.000000 4 C 1.327404 2.126218 2.124124 0.000000 5 H 2.124123 3.100794 2.514655 1.083484 0.000000 6 H 2.126220 2.524066 3.100797 1.081829 1.807699 7 C 3.883432 4.707672 3.933738 3.329402 2.811408 8 H 3.530072 4.162737 3.761787 3.081523 2.921125 9 H 4.586730 5.429837 4.758166 3.765174 3.105083 10 C 3.969078 4.878442 3.651934 3.715357 3.105338 11 H 4.738031 5.723756 4.339682 4.393398 3.587640 12 C 3.714973 4.482182 3.104914 3.968544 3.651227 13 C 3.329644 3.816605 2.811398 3.883677 3.933814 14 H 4.392017 5.173632 3.586138 4.736444 4.337814 15 H 3.764692 4.053900 3.104150 4.586361 4.757616 16 H 3.083317 3.420737 2.922524 3.531899 3.763351 6 7 8 9 10 6 H 0.000000 7 C 3.816219 0.000000 8 H 3.418953 1.081432 0.000000 9 H 4.054114 1.080107 1.804443 0.000000 10 C 4.482393 1.335451 2.134463 2.127335 0.000000 11 H 5.174685 2.112132 3.097887 2.479663 1.094491 12 C 4.877982 2.490752 2.799521 3.480732 1.468287 13 C 4.708047 3.010596 2.810289 4.090127 2.490752 14 H 5.722322 3.405185 3.859115 4.289321 2.162705 15 H 5.429721 4.090130 3.848182 5.169249 3.480732 16 H 4.164625 2.810283 2.234847 3.848174 2.799519 11 12 13 14 15 11 H 0.000000 12 C 2.162707 0.000000 13 C 3.405184 1.335450 0.000000 14 H 2.369695 1.094488 2.112127 0.000000 15 H 4.289319 2.127335 1.080107 2.479661 0.000000 16 H 3.859116 2.134458 1.081427 3.097878 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889338 2.0697058 1.5465517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060691322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.715725250028E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000306106 -0.000272567 0.000020410 2 1 0.000260576 0.000186471 -0.000297001 3 1 -0.000309703 0.000181101 0.000293922 4 6 -0.000306243 0.000273217 0.000019975 5 1 -0.000309812 -0.000179836 0.000293617 6 1 0.000260426 -0.000187596 -0.000297229 7 6 0.000106280 -0.000022613 -0.000075723 8 1 0.000009378 0.000002922 -0.000026061 9 1 0.000008375 -0.000001420 -0.000004384 10 6 0.000213590 0.000019552 0.000063518 11 1 0.000018285 -0.000003811 0.000026532 12 6 0.000211920 -0.000018705 0.000060950 13 6 0.000107169 0.000021277 -0.000074277 14 1 0.000018486 0.000003285 0.000024785 15 1 0.000008302 0.000001301 -0.000004650 16 1 0.000009075 -0.000002576 -0.000024384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309812 RMS 0.000163732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587892733 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215526 -0.661526 -0.422924 2 1 0 -2.946271 -1.258921 0.104081 3 1 0 -1.479546 -1.256069 -0.949305 4 6 0 -2.214114 0.665877 -0.423291 5 1 0 -1.476876 1.258563 -0.950008 6 1 0 -2.943586 1.265117 0.103382 7 6 0 0.828386 1.504475 0.635574 8 1 0 0.205846 1.117194 1.430491 9 1 0 0.857598 2.583774 0.605684 10 6 0 1.494382 0.732688 -0.227067 11 1 0 2.107137 1.182811 -1.014319 12 6 0 1.492492 -0.735598 -0.227453 13 6 0 0.825667 -1.506121 0.635678 14 1 0 2.103081 -1.186883 -1.015721 15 1 0 0.852093 -2.585477 0.605212 16 1 0 0.205196 -1.117661 1.431632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123713 0.000000 5 H 2.123714 3.099669 2.514634 1.082693 0.000000 6 H 2.125800 2.524040 3.099668 1.081019 1.805799 7 C 3.882960 4.708171 3.931793 3.328850 2.808697 8 H 3.530161 4.164268 3.759834 3.081623 2.918615 9 H 4.586295 5.430224 4.756536 3.764642 3.102601 10 C 3.968074 4.878070 3.649799 3.714284 3.102832 11 H 4.736744 5.722744 4.337817 4.392009 3.585391 12 C 3.713905 4.481785 3.102413 3.967544 3.649097 13 C 3.329089 3.817227 2.808684 3.883202 3.931868 14 H 4.390646 5.172533 3.583910 4.735173 4.335968 15 H 3.764165 4.054436 3.101675 4.585929 4.755990 16 H 3.083396 3.422585 2.919995 3.531969 3.761385 6 7 8 9 10 6 H 0.000000 7 C 3.816843 0.000000 8 H 3.420821 1.081404 0.000000 9 H 4.054647 1.080108 1.804424 0.000000 10 C 4.481990 1.335424 2.134401 2.127320 0.000000 11 H 5.173571 2.112065 3.097791 2.479608 1.094461 12 C 4.877612 2.490739 2.799478 3.480724 1.468288 13 C 4.708542 3.010598 2.810283 4.090130 2.490738 14 H 5.721323 3.405148 3.859045 4.289294 2.162694 15 H 5.430109 4.090133 3.848180 5.169254 3.480724 16 H 4.166138 2.810279 2.234855 3.848174 2.799478 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 C 3.405145 1.335424 0.000000 14 H 2.369698 1.094460 2.112065 0.000000 15 H 4.289289 2.127320 1.080108 2.479608 0.000000 16 H 3.859045 2.134401 1.081401 3.097789 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890566 2.0706696 1.5470719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193503808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.715709748804E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309188 -0.000000922 0.000012105 2 1 -0.000064868 0.000001100 -0.000057704 3 1 0.000012592 0.000001202 0.000059176 4 6 -0.000309588 0.000001605 0.000011493 5 1 0.000012520 -0.000001196 0.000059071 6 1 -0.000064935 -0.000000990 -0.000057802 7 6 0.000098094 -0.000000032 -0.000054581 8 1 -0.000001416 0.000000172 -0.000012185 9 1 0.000008826 0.000000028 -0.000004125 10 6 0.000227678 0.000000004 0.000046524 11 1 0.000029119 -0.000000050 0.000011802 12 6 0.000225525 -0.000000444 0.000044664 13 6 0.000099342 -0.000000241 -0.000053698 14 1 0.000028417 -0.000000004 0.000011200 15 1 0.000008662 -0.000000052 -0.000004284 16 1 -0.000000780 -0.000000181 -0.000011658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309588 RMS 0.000085237 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 = 0.0005933277 Magnitude of analytic gradient = 0.0005905409 Magnitude of difference = 0.0000087757 Angle between gradients (degrees)= 0.8055 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868939764 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44940 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232292 -0.661501 -0.422614 2 1 0 -2.985132 -1.258905 0.073906 3 1 0 -1.474383 -1.255970 -0.918718 4 6 0 -2.230907 0.665890 -0.423023 5 1 0 -1.471769 1.258469 -0.919505 6 1 0 -2.982500 1.265172 0.073128 7 6 0 0.833838 1.504473 0.632910 8 1 0 0.205197 1.117271 1.423115 9 1 0 0.863446 2.583787 0.603326 10 6 0 1.506595 0.732682 -0.224488 11 1 0 2.125620 1.182797 -1.006880 12 6 0 1.504567 -0.735616 -0.224991 13 6 0 0.831199 -1.506135 0.633069 14 1 0 2.121027 -1.186901 -1.008728 15 1 0 0.857817 -2.585507 0.602734 16 1 0 0.205033 -1.117747 1.424645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081755 0.000000 3 H 1.083484 1.807671 0.000000 4 C 1.327391 2.126177 2.124050 0.000000 5 H 2.124048 3.100695 2.514440 1.083483 0.000000 6 H 2.126180 2.524079 3.100699 1.081756 1.807670 7 C 3.899580 4.746923 3.918607 3.348265 2.790400 8 H 3.537244 4.200569 3.733289 3.089753 2.884444 9 H 4.600874 5.464259 4.746135 3.782425 3.086861 10 C 3.995281 4.922506 3.650057 3.743367 3.103248 11 H 4.768039 5.766264 4.349181 4.425766 3.599245 12 C 3.742815 4.529964 3.102607 3.994646 3.649287 13 C 3.348559 3.864993 2.790400 3.899938 3.918824 14 H 4.423908 5.220167 3.597200 4.766048 4.346951 15 H 3.781786 4.099730 3.085715 4.600431 4.745559 16 H 3.092099 3.467215 2.886329 3.539638 3.735386 6 7 8 9 10 6 H 0.000000 7 C 3.864590 0.000000 8 H 3.464931 1.081452 0.000000 9 H 4.100140 1.080126 1.804443 0.000000 10 C 4.530352 1.335438 2.134512 2.127324 0.000000 11 H 5.221694 2.112128 3.097933 2.479641 1.094501 12 C 4.921970 2.490756 2.799608 3.480744 1.468299 13 C 4.747418 3.010609 2.810393 4.090157 2.490756 14 H 5.764465 3.405191 3.859207 4.289326 2.162720 15 H 5.464086 4.090161 3.848312 5.169297 3.480745 16 H 4.203006 2.810387 2.235019 3.848302 2.799605 11 12 13 14 15 11 H 0.000000 12 C 2.162722 0.000000 13 C 3.405189 1.335437 0.000000 14 H 2.369704 1.094498 2.112123 0.000000 15 H 4.289324 2.127325 1.080126 2.479639 0.000000 16 H 3.859206 2.134506 1.081445 3.097922 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997284 2.0440656 1.5306742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582635979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.715156368337E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000292262 -0.000245244 0.000010425 2 1 0.000246373 0.000167627 -0.000253744 3 1 -0.000292967 0.000162813 0.000250255 4 6 -0.000292893 0.000245901 0.000009810 5 1 -0.000292838 -0.000161327 0.000249754 6 1 0.000246447 -0.000168962 -0.000254153 7 6 0.000108683 -0.000018589 -0.000059121 8 1 0.000009565 0.000002334 -0.000020972 9 1 0.000008653 -0.000001188 -0.000003370 10 6 0.000196150 0.000015998 0.000056114 11 1 0.000016639 -0.000003141 0.000022147 12 6 0.000194030 -0.000014825 0.000052850 13 6 0.000109783 0.000016961 -0.000057351 14 1 0.000016862 0.000002510 0.000019974 15 1 0.000008555 0.000001048 -0.000003711 16 1 0.000009221 -0.000001917 -0.000018906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292967 RMS 0.000148930 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573500954 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231791 -0.661502 -0.422498 2 1 0 -2.985408 -1.258895 0.071264 3 1 0 -1.473131 -1.255962 -0.915902 4 6 0 -2.230405 0.665890 -0.422907 5 1 0 -1.470516 1.258463 -0.916689 6 1 0 -2.982775 1.265158 0.070487 7 6 0 0.833772 1.504475 0.632986 8 1 0 0.205556 1.117277 1.423499 9 1 0 0.863342 2.583791 0.603368 10 6 0 1.506127 0.732683 -0.224691 11 1 0 2.124763 1.182799 -1.007356 12 6 0 1.504105 -0.735616 -0.225191 13 6 0 0.831130 -1.506137 0.633143 14 1 0 2.120194 -1.186901 -1.009190 15 1 0 0.857719 -2.585510 0.602779 16 1 0 0.205369 -1.117754 1.425016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.123683 3.099684 2.514427 1.082773 0.000000 6 H 2.125801 2.524055 3.099683 1.081027 1.805959 7 C 3.899125 4.747408 3.916742 3.347734 2.787788 8 H 3.537290 4.202022 3.731361 3.089802 2.881950 9 H 4.600453 5.464636 4.744575 3.781912 3.084471 10 C 3.994359 4.922180 3.648075 3.742382 3.100920 11 H 4.766871 5.765339 4.347500 4.424507 3.597218 12 C 3.741836 4.529617 3.100286 3.993729 3.647313 13 C 3.348024 3.865591 2.787784 3.899479 3.916959 14 H 4.422671 5.219170 3.595199 4.764900 4.345292 15 H 3.781279 4.100249 3.083334 4.600015 4.744006 16 H 3.092123 3.468952 2.883810 3.539661 3.733441 6 7 8 9 10 6 H 0.000000 7 C 3.865192 0.000000 8 H 3.466694 1.081429 0.000000 9 H 4.100655 1.080127 1.804428 0.000000 10 C 4.529999 1.335415 2.134462 2.127312 0.000000 11 H 5.220677 2.112073 3.097855 2.479595 1.094477 12 C 4.921647 2.490747 2.799575 3.480739 1.468300 13 C 4.747897 3.010613 2.810393 4.090163 2.490746 14 H 5.763557 3.405162 3.859152 4.289305 2.162711 15 H 5.464464 4.090166 3.848315 5.169304 3.480739 16 H 4.204436 2.810388 2.235031 3.848307 2.799574 11 12 13 14 15 11 H 0.000000 12 C 2.162710 0.000000 13 C 3.405158 1.335416 0.000000 14 H 2.369705 1.094477 2.112073 0.000000 15 H 4.289299 2.127312 1.080127 2.479596 0.000000 16 H 3.859151 2.134461 1.081425 3.097853 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998587 2.0449452 1.5311478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4704813262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.715143817058E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295187 -0.000000887 0.000002946 2 1 -0.000055703 0.000001051 -0.000051591 3 1 0.000005861 0.000001104 0.000051614 4 6 -0.000295802 0.000001587 0.000001997 5 1 0.000005753 -0.000001075 0.000051453 6 1 -0.000055804 -0.000000961 -0.000051742 7 6 0.000102754 -0.000000120 -0.000041005 8 1 0.000000853 0.000000145 -0.000009650 9 1 0.000009123 0.000000017 -0.000003066 10 6 0.000207867 -0.000000009 0.000042158 11 1 0.000025573 -0.000000034 0.000010043 12 6 0.000205131 -0.000000387 0.000039764 13 6 0.000104327 -0.000000211 -0.000039935 14 1 0.000024681 -0.000000009 0.000009275 15 1 0.000008914 -0.000000045 -0.000003276 16 1 0.000001660 -0.000000166 -0.000008985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295802 RMS 0.000079943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559573 Magnitude of analytic gradient = 0.0005538629 Magnitude of difference = 0.0000076815 Angle between gradients (degrees)= 0.7631 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854614901 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71040 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249231 -0.661474 -0.422641 2 1 0 -3.022320 -1.258874 0.041565 3 1 0 -1.471228 -1.255876 -0.886659 4 6 0 -2.247891 0.665906 -0.423119 5 1 0 -1.468705 1.258399 -0.887585 6 1 0 -3.019773 1.265202 0.040657 7 6 0 0.839975 1.504464 0.630844 8 1 0 0.206409 1.117343 1.417163 9 1 0 0.869920 2.583794 0.601517 10 6 0 1.518279 0.732677 -0.222155 11 1 0 2.142450 1.182793 -1.000461 12 6 0 1.516063 -0.735633 -0.222822 13 6 0 0.837445 -1.506147 0.631075 14 1 0 2.137125 -1.186921 -1.002930 15 1 0 0.864120 -2.585536 0.600752 16 1 0 0.206908 -1.117840 1.419229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081684 0.000000 3 H 1.083473 1.807621 0.000000 4 C 1.327381 2.126134 2.123987 0.000000 5 H 2.123984 3.100597 2.514277 1.083471 0.000000 6 H 2.126138 2.524077 3.100603 1.081686 1.807620 7 C 3.917182 4.785458 3.906911 3.368819 2.774199 8 H 3.546722 4.238320 3.708670 3.100649 2.852676 9 H 4.616250 5.498106 4.736951 3.801173 3.072988 10 C 4.022186 4.965165 3.651447 3.772119 3.105037 11 H 4.798131 5.807100 4.361047 4.458206 3.613710 12 C 3.771321 4.576090 3.104069 4.021416 3.650604 13 C 3.369178 3.912346 2.774189 3.917709 3.907349 14 H 4.455664 5.264600 3.610884 4.795572 4.358314 15 H 3.800303 4.144531 3.071521 4.615713 4.736355 16 H 3.103767 3.513653 2.855226 3.549934 3.711546 6 7 8 9 10 6 H 0.000000 7 C 3.911934 0.000000 8 H 3.510681 1.081465 0.000000 9 H 4.145233 1.080144 1.804440 0.000000 10 C 4.576742 1.335425 2.134557 2.127308 0.000000 11 H 5.266808 2.112124 3.097974 2.479611 1.094511 12 C 4.964531 2.490758 2.799690 3.480752 1.468311 13 C 4.786137 3.010612 2.810488 4.090177 2.490757 14 H 5.804789 3.405197 3.859293 4.289330 2.162737 15 H 5.497865 4.090182 3.848431 5.169334 3.480752 16 H 4.241559 2.810480 2.235183 3.848419 2.799686 11 12 13 14 15 11 H 0.000000 12 C 2.162739 0.000000 13 C 3.405194 1.335423 0.000000 14 H 2.369721 1.094507 2.112118 0.000000 15 H 4.289326 2.127310 1.080144 2.479609 0.000000 16 H 3.859292 2.134549 1.081456 3.097960 1.804430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095090 2.0176270 1.5144643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996004976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641878957E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000273817 -0.000218571 0.000001917 2 1 0.000228872 0.000149041 -0.000214119 3 1 -0.000272654 0.000145247 0.000210761 4 6 -0.000275140 0.000219257 0.000001035 5 1 -0.000272184 -0.000143413 0.000209997 6 1 0.000229271 -0.000150706 -0.000214774 7 6 0.000108031 -0.000014601 -0.000043545 8 1 0.000009362 0.000001804 -0.000016279 9 1 0.000008709 -0.000000961 -0.000002390 10 6 0.000177503 0.000012462 0.000048204 11 1 0.000015031 -0.000002512 0.000017902 12 6 0.000174720 -0.000010885 0.000043971 13 6 0.000109473 0.000012592 -0.000041316 14 1 0.000015251 0.000001747 0.000015163 15 1 0.000008572 0.000000798 -0.000002832 16 1 0.000009000 -0.000001300 -0.000013696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275140 RMS 0.000134086 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543495901 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248778 -0.661475 -0.422524 2 1 0 -3.022562 -1.258866 0.039019 3 1 0 -1.470103 -1.255870 -0.883931 4 6 0 -2.247438 0.665906 -0.423002 5 1 0 -1.467579 1.258398 -0.884857 6 1 0 -3.020015 1.265189 0.038110 7 6 0 0.839907 1.504467 0.630903 8 1 0 0.206711 1.117350 1.417497 9 1 0 0.869815 2.583799 0.601540 10 6 0 1.517866 0.732677 -0.222341 11 1 0 2.141700 1.182794 -1.000890 12 6 0 1.515657 -0.735633 -0.223003 13 6 0 0.837372 -1.506151 0.631130 14 1 0 2.136405 -1.186920 -1.003340 15 1 0 0.864023 -2.585541 0.600780 16 1 0 0.207181 -1.117848 1.419545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806094 0.000000 4 C 1.327381 2.125800 2.123659 0.000000 5 H 2.123661 3.099699 2.514270 1.082838 0.000000 6 H 2.125800 2.524056 3.099698 1.081036 1.806093 7 C 3.916757 4.785917 3.905167 3.368323 2.771745 8 H 3.546734 4.239671 3.706812 3.100659 2.850259 9 H 4.615857 5.498464 4.735494 3.800693 3.070746 10 C 4.021360 4.964880 3.649655 3.771238 3.102933 11 H 4.797096 5.806265 4.359574 4.457091 3.611935 12 C 3.770448 4.575791 3.101974 4.020596 3.648823 13 C 3.368677 3.912906 2.771731 3.917279 3.905604 14 H 4.454578 5.263708 3.609143 4.794563 4.356870 15 H 3.799830 4.145020 3.069289 4.615325 4.734907 16 H 3.103745 3.515250 2.852777 3.549917 3.709668 6 7 8 9 10 6 H 0.000000 7 C 3.912499 0.000000 8 H 3.512310 1.081447 0.000000 9 H 4.145716 1.080145 1.804429 0.000000 10 C 4.576435 1.335407 2.134519 2.127299 0.000000 11 H 5.265891 2.112081 3.097913 2.479574 1.094492 12 C 4.964251 2.490751 2.799666 3.480748 1.468312 13 C 4.786588 3.010619 2.810492 4.090185 2.490750 14 H 5.803974 3.405176 3.859253 4.289313 2.162731 15 H 5.498224 4.090190 3.848440 5.169342 3.480748 16 H 4.242879 2.810487 2.235199 3.848429 2.799665 11 12 13 14 15 11 H 0.000000 12 C 2.162729 0.000000 13 C 3.405170 1.335408 0.000000 14 H 2.369722 1.094492 2.112081 0.000000 15 H 4.289307 2.127300 1.080145 2.479575 0.000000 16 H 3.859252 2.134517 1.081442 3.097910 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096426 2.0184083 1.5148839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106108406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.714631827323E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000276739 -0.000000774 -0.000004400 2 1 -0.000047552 0.000000951 -0.000045498 3 1 0.000000906 0.000000982 0.000044423 4 6 -0.000277654 0.000001513 -0.000005814 5 1 0.000000749 -0.000000925 0.000044183 6 1 -0.000047701 -0.000000882 -0.000045726 7 6 0.000104260 -0.000000234 -0.000028696 8 1 0.000002660 0.000000111 -0.000007333 9 1 0.000009195 0.000000004 -0.000002075 10 6 0.000186730 -0.000000023 0.000037297 11 1 0.000022092 -0.000000018 0.000008333 12 6 0.000183167 -0.000000330 0.000034148 13 6 0.000106321 -0.000000177 -0.000027347 14 1 0.000020929 -0.000000013 0.000007329 15 1 0.000008924 -0.000000038 -0.000002355 16 1 0.000003713 -0.000000148 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277654 RMS 0.000073940 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 = 0.0005137355 Magnitude of analytic gradient = 0.0005122708 Magnitude of difference = 0.0000065007 Angle between gradients (degrees)= 0.7074 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847946267 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97144 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266734 -0.661444 -0.423077 2 1 0 -3.057760 -1.258842 0.009724 3 1 0 -1.470891 -1.255789 -0.855843 4 6 0 -2.265469 0.665927 -0.423669 5 1 0 -1.468515 1.258363 -0.856995 6 1 0 -3.055355 1.265224 0.008598 7 6 0 0.846785 1.504445 0.629282 8 1 0 0.208949 1.117400 1.412189 9 1 0 0.877077 2.583791 0.600224 10 6 0 1.529881 0.732671 -0.219876 11 1 0 2.158546 1.182796 -0.994566 12 6 0 1.527387 -0.735650 -0.220789 13 6 0 0.844418 -1.506159 0.629616 14 1 0 2.152136 -1.186940 -0.997957 15 1 0 0.871029 -2.585565 0.599198 16 1 0 0.210433 -1.117935 1.415047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081629 0.000000 3 H 1.083466 1.807586 0.000000 4 C 1.327372 2.126097 2.123940 0.000000 5 H 2.123935 3.100520 2.514153 1.083462 0.000000 6 H 2.126103 2.524067 3.100530 1.081633 1.807584 7 C 3.936056 4.823389 3.898219 3.390862 2.762280 8 H 3.558300 4.276075 3.687527 3.113992 2.825412 9 H 4.632736 5.531497 4.730270 3.821277 3.063013 10 C 4.049584 5.006524 3.655551 3.801403 3.110088 11 H 4.828139 5.846370 4.374786 4.490544 3.630456 12 C 3.800234 4.620653 3.108618 4.048621 3.654623 13 C 3.391308 3.958841 2.762232 3.936847 3.899007 14 H 4.486986 5.306939 3.626466 4.824744 4.371326 15 H 3.820058 4.188443 3.061052 4.632070 4.729667 16 H 3.118243 3.560319 2.828921 3.562742 3.691590 6 7 8 9 10 6 H 0.000000 7 C 3.958430 0.000000 8 H 3.556346 1.081472 0.000000 9 H 4.189590 1.080161 1.804435 0.000000 10 C 4.621709 1.335412 2.134599 2.127289 0.000000 11 H 5.310169 2.112122 3.098011 2.479577 1.094521 12 C 5.005760 2.490756 2.799765 3.480754 1.468323 13 C 4.824360 3.010605 2.810570 4.090186 2.490755 14 H 5.843305 3.405203 3.859373 4.289332 2.162757 15 H 5.531172 4.090192 3.848539 5.169359 3.480755 16 H 4.280527 2.810560 2.235337 3.848522 2.799761 11 12 13 14 15 11 H 0.000000 12 C 2.162760 0.000000 13 C 3.405200 1.335410 0.000000 14 H 2.369748 1.094516 2.112114 0.000000 15 H 4.289327 2.127291 1.080162 2.479574 0.000000 16 H 3.859371 2.134589 1.081461 3.097994 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182353 1.9906760 1.4980706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318661323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180745356E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-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 -0.000250995 -0.000197123 -0.000004220 2 1 0.000214505 0.000133904 -0.000181892 3 1 -0.000255185 0.000131425 0.000179017 4 6 -0.000253328 0.000197875 -0.000005500 5 1 -0.000254207 -0.000129009 0.000177886 6 1 0.000215388 -0.000136120 -0.000182891 7 6 0.000104069 -0.000011074 -0.000030261 8 1 0.000008865 0.000001382 -0.000012352 9 1 0.000008508 -0.000000762 -0.000001511 10 6 0.000158143 0.000009344 0.000040490 11 1 0.000013408 -0.000001999 0.000014209 12 6 0.000154343 -0.000007248 0.000034844 13 6 0.000106072 0.000008543 -0.000027350 14 1 0.000013572 0.000001060 0.000010681 15 1 0.000008312 0.000000568 -0.000002096 16 1 0.000008533 -0.000000768 -0.000009053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255185 RMS 0.000121189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579950084 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266322 -0.661445 -0.422962 2 1 0 -3.057956 -1.258837 0.007270 3 1 0 -1.469890 -1.255784 -0.853207 4 6 0 -2.265057 0.665927 -0.423554 5 1 0 -1.467514 1.258365 -0.854360 6 1 0 -3.055550 1.265211 0.006144 7 6 0 0.846716 1.504449 0.629329 8 1 0 0.209209 1.117409 1.412487 9 1 0 0.876974 2.583796 0.600235 10 6 0 1.529510 0.732672 -0.220048 11 1 0 2.157879 1.182796 -0.994958 12 6 0 1.527027 -0.735650 -0.220953 13 6 0 0.844342 -1.506163 0.629659 14 1 0 2.151510 -1.186939 -0.998323 15 1 0 0.870935 -2.585569 0.599216 16 1 0 0.210653 -1.117945 1.415321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806207 0.000000 4 C 1.327372 2.125797 2.123644 0.000000 5 H 2.123646 3.099713 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099712 1.081046 1.806204 7 C 3.935660 4.823814 3.896597 3.390400 2.759991 8 H 3.558293 4.277330 3.685755 3.113980 2.823095 9 H 4.632367 5.531827 4.728915 3.820827 3.060920 10 C 4.048837 5.006259 3.653936 3.800606 3.108192 11 H 4.827210 5.845594 4.373497 4.489545 3.628904 12 C 3.799449 4.620377 3.106734 4.047883 3.653022 13 C 3.390839 3.959352 2.759937 3.936444 3.897385 14 H 4.486025 5.306121 3.624960 4.823850 4.370076 15 H 3.819618 4.188891 3.058974 4.631709 4.728325 16 H 3.118186 3.561779 2.826560 3.562695 3.689789 6 7 8 9 10 6 H 0.000000 7 C 3.958949 0.000000 8 H 3.557851 1.081458 0.000000 9 H 4.190031 1.080162 1.804426 0.000000 10 C 4.621422 1.335399 2.134570 2.127282 0.000000 11 H 5.309316 2.112088 3.097964 2.479548 1.094507 12 C 5.005500 2.490752 2.799750 3.480752 1.468324 13 C 4.824774 3.010614 2.810578 4.090195 2.490751 14 H 5.842556 3.405189 3.859347 4.289321 2.162753 15 H 5.531503 4.090201 3.848551 5.169369 3.480752 16 H 4.281740 2.810571 2.235356 3.848536 2.799749 11 12 13 14 15 11 H 0.000000 12 C 2.162751 0.000000 13 C 3.405182 1.335400 0.000000 14 H 2.369747 1.094507 2.112089 0.000000 15 H 4.289312 2.127284 1.080163 2.479550 0.000000 16 H 3.859345 2.134568 1.081452 3.097961 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183649 1.9913740 1.4984456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418358468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.714172451122E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254130 -0.000000644 -0.000009383 2 1 -0.000040424 0.000000855 -0.000040060 3 1 -0.000002323 0.000000889 0.000038299 4 6 -0.000255484 0.000001465 -0.000011465 5 1 -0.000002552 -0.000000793 0.000037947 6 1 -0.000040643 -0.000000810 -0.000040395 7 6 0.000102188 -0.000000347 -0.000018460 8 1 0.000003886 0.000000077 -0.000005387 9 1 0.000009016 -0.000000010 -0.000001212 10 6 0.000165091 -0.000000038 0.000032322 11 1 0.000018840 -0.000000005 0.000006802 12 6 0.000160284 -0.000000278 0.000028042 13 6 0.000105014 -0.000000179 -0.000016671 14 1 0.000017270 -0.000000012 0.000005442 15 1 0.000008654 -0.000000035 -0.000001598 16 1 0.000005312 -0.000000136 -0.000004222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255484 RMS 0.000067294 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 = 0.0004672567 Magnitude of analytic gradient = 0.0004662246 Magnitude of difference = 0.0000055955 Angle between gradients (degrees)= 0.6751 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860238333 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23254 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284617 -0.661408 -0.423853 2 1 0 -3.091688 -1.258816 -0.021872 3 1 0 -1.472746 -1.255693 -0.825846 4 6 0 -2.283477 0.665957 -0.424635 5 1 0 -1.470616 1.258366 -0.827375 6 1 0 -3.089520 1.265234 -0.023358 7 6 0 0.854160 1.504415 0.628198 8 1 0 0.212611 1.117439 1.408103 9 1 0 0.884865 2.583775 0.599467 10 6 0 1.541336 0.732665 -0.217665 11 1 0 2.173938 1.182807 -0.989148 12 6 0 1.538411 -0.735667 -0.218960 13 6 0 0.852049 -1.506174 0.628691 14 1 0 2.165841 -1.186956 -0.993979 15 1 0 0.878436 -2.585595 0.598031 16 1 0 0.215630 -1.118040 1.412195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081595 0.000000 3 H 1.083470 1.807583 0.000000 4 C 1.327365 2.126069 2.123910 0.000000 5 H 2.123902 3.100469 2.514060 1.083462 0.000000 6 H 2.126080 2.524052 3.100487 1.081601 1.807578 7 C 3.955948 4.860838 3.891905 3.414123 2.753873 8 H 3.571625 4.313908 3.669156 3.129412 2.801870 9 H 4.650163 5.564579 4.725606 3.842552 3.056285 10 C 4.077238 5.046706 3.661713 3.830990 3.117686 11 H 4.857922 5.884213 4.389904 4.522650 3.648926 12 C 3.829235 4.663726 3.115414 4.075988 3.660680 13 C 3.414697 4.004682 2.753741 3.957168 3.893274 14 H 4.517502 5.347127 3.643118 4.853233 4.385337 15 H 3.840787 4.231608 3.053542 4.649315 4.725025 16 H 3.135414 3.607591 2.806846 3.578006 3.675106 6 7 8 9 10 6 H 0.000000 7 C 4.004290 0.000000 8 H 3.602082 1.081474 0.000000 9 H 4.233462 1.080178 1.804427 0.000000 10 C 4.665428 1.335400 2.134638 2.127267 0.000000 11 H 5.351966 2.112121 3.098046 2.479540 1.094532 12 C 5.045752 2.490752 2.799836 3.480752 1.468335 13 C 4.862288 3.010591 2.810642 4.090185 2.490750 14 H 5.879980 3.405209 3.859448 4.289333 2.162779 15 H 5.564143 4.090194 3.848636 5.169374 3.480754 16 H 4.320281 2.810631 2.235485 3.848615 2.799830 11 12 13 14 15 11 H 0.000000 12 C 2.162782 0.000000 13 C 3.405204 1.335398 0.000000 14 H 2.369782 1.094525 2.112111 0.000000 15 H 4.289327 2.127270 1.080179 2.479537 0.000000 16 H 3.859445 2.134625 1.081459 3.098023 1.804409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259280 1.9635325 1.4816542 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9575086795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_pm6.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771048031E-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=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224825 -0.000182577 -0.000007959 2 1 0.000206479 0.000123345 -0.000157375 3 1 -0.000243962 0.000122496 0.000155272 4 6 -0.000228764 0.000183460 -0.000009841 5 1 -0.000242150 -0.000119058 0.000153584 6 1 0.000208153 -0.000126524 -0.000158895 7 6 0.000097242 -0.000008216 -0.000019637 8 1 0.000008168 0.000001088 -0.000009346 9 1 0.000008093 -0.000000610 -0.000000734 10 6 0.000138765 0.000006818 0.000033525 11 1 0.000011772 -0.000001648 0.000011291 12 6 0.000133295 -0.000004041 0.000025707 13 6 0.000100196 0.000004948 -0.000015656 14 1 0.000011761 0.000000480 0.000006622 15 1 0.000007799 0.000000379 -0.000001532 16 1 0.000007978 -0.000000340 -0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243962 RMS 0.000111072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575229189 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284227 -0.661408 -0.423740 2 1 0 -3.091833 -1.258815 -0.024288 3 1 0 -1.471838 -1.255687 -0.823247 4 6 0 -2.283086 0.665956 -0.424521 5 1 0 -1.469706 1.258372 -0.824777 6 1 0 -3.089664 1.265220 -0.025775 7 6 0 0.854090 1.504421 0.628239 8 1 0 0.212849 1.117450 1.408386 9 1 0 0.884759 2.583781 0.599470 10 6 0 1.540989 0.732665 -0.217830 11 1 0 2.173312 1.182807 -0.989527 12 6 0 1.538079 -0.735666 -0.219114 13 6 0 0.851969 -1.506179 0.628726 14 1 0 2.165278 -1.186955 -0.994315 15 1 0 0.878343 -2.585601 0.598044 16 1 0 0.215809 -1.118051 1.412438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806302 0.000000 4 C 1.327366 2.125795 2.123633 0.000000 5 H 2.123636 3.099726 2.514060 1.082934 0.000000 6 H 2.125794 2.524036 3.099725 1.081057 1.806298 7 C 3.955566 4.861231 3.890365 3.413678 2.751695 8 H 3.571611 4.315103 3.667442 3.129391 2.799619 9 H 4.649804 5.564881 4.724318 3.842115 3.054291 10 C 4.076532 5.046433 3.660218 3.830237 3.115933 11 H 4.857046 5.883447 4.388737 4.521708 3.647525 12 C 3.828500 4.663446 3.113679 4.075296 3.659206 13 C 3.414241 4.005146 2.751554 3.956775 3.891733 14 H 4.516619 5.346338 3.641785 4.852410 4.384230 15 H 3.840365 4.232015 3.051571 4.648967 4.723757 16 H 3.135323 3.608946 2.804529 3.577929 3.673347 6 7 8 9 10 6 H 0.000000 7 C 4.004765 0.000000 8 H 3.603504 1.081464 0.000000 9 H 4.233860 1.080179 1.804421 0.000000 10 C 4.665131 1.335391 2.134617 2.127262 0.000000 11 H 5.351124 2.112096 3.098010 2.479517 1.094521 12 C 5.045486 2.490751 2.799827 3.480752 1.468335 13 C 4.862663 3.010601 2.810653 4.090196 2.490749 14 H 5.879255 3.405201 3.859434 4.289326 2.162777 15 H 5.564445 4.090205 3.848651 5.169385 3.480753 16 H 4.321411 2.810646 2.235507 3.848632 2.799826 11 12 13 14 15 11 H 0.000000 12 C 2.162775 0.000000 13 C 3.405192 1.335392 0.000000 14 H 2.369780 1.094520 2.112096 0.000000 15 H 4.289315 2.127265 1.080179 2.479520 0.000000 16 H 3.859430 2.134614 1.081455 3.098005 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260487 1.9641809 1.4820041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9668140283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\thursday_irc_but+eth_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) = 0.713763810656E-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 -0.000228486 -0.000000539 -0.000012144 2 1 -0.000034097 0.000000802 -0.000035411 3 1 -0.000004234 0.000000867 0.000033348 4 6 -0.000230526 0.000001518 -0.000015233 5 1 -0.000004573 -0.000000708 0.000032828 6 1 -0.000034427 -0.000000791 -0.000035909 7 6 0.000096989 -0.000000459 -0.000010380 8 1 0.000004530 0.000000047 -0.000003865 9 1 0.000008637 -0.000000024 -0.000000475 10 6 0.000143782 -0.000000050 0.000027632 11 1 0.000015934 0.000000004 0.000005532 12 6 0.000137025 -0.000000238 0.000021583 13 6 0.000101041 -0.000000249 -0.000007875 14 1 0.000013720 -0.000000005 0.000003614 15 1 0.000008136 -0.000000038 -0.000001023 16 1 0.000006548 -0.000000135 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230526 RMS 0.000060213 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 = 0.0004179586 Magnitude of analytic gradient = 0.0004171670 Magnitude of difference = 0.0000051462 Angle between gradients (degrees)= 0.6977 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867579854 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49369 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49369 2 -0.04144 -11.23254 3 -0.04140 -10.97144 4 -0.04135 -10.71040 5 -0.04129 -10.44940 6 -0.04123 -10.18839 7 -0.04116 -9.92732 8 -0.04109 -9.66617 9 -0.04102 -9.40495 10 -0.04094 -9.14372 11 -0.04086 -8.88252 12 -0.04078 -8.62136 13 -0.04069 -8.36024 14 -0.04060 -8.09914 15 -0.04049 -7.83801 16 -0.04037 -7.57685 17 -0.04024 -7.31565 18 -0.04008 -7.05441 19 -0.03989 -6.79315 20 -0.03967 -6.53188 21 -0.03941 -6.27059 22 -0.03910 -6.00930 23 -0.03874 -5.74800 24 -0.03832 -5.48671 25 -0.03783 -5.22541 26 -0.03725 -4.96412 27 -0.03657 -4.70282 28 -0.03578 -4.44153 29 -0.03487 -4.18023 30 -0.03382 -3.91893 31 -0.03261 -3.65763 32 -0.03123 -3.39632 33 -0.02966 -3.13501 34 -0.02788 -2.87370 35 -0.02590 -2.61238 36 -0.02369 -2.35107 37 -0.02125 -2.08977 38 -0.01858 -1.82848 39 -0.01571 -1.56719 40 -0.01265 -1.30593 41 -0.00947 -1.04470 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78383 49 -0.02125 1.04509 50 -0.03113 1.30635 51 -0.04157 1.56762 52 -0.05220 1.82889 53 -0.06273 2.09017 54 -0.07288 2.35145 55 -0.08242 2.61274 56 -0.09108 2.87403 57 -0.09857 3.13531 58 -0.10460 3.39653 59 -0.10886 3.65747 60 -0.11120 3.91540 61 -0.11226 4.16574 62 -0.11300 4.42637 63 -0.11358 4.68764 64 -0.11401 4.94896 65 -0.11432 5.21028 66 -0.11452 5.47162 67 -0.11462 5.73297 -------------------------------------------------------------------------- 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 -2.284227 -0.661408 -0.423740 2 1 0 -3.091833 -1.258815 -0.024288 3 1 0 -1.471838 -1.255687 -0.823247 4 6 0 -2.283086 0.665956 -0.424521 5 1 0 -1.469706 1.258372 -0.824777 6 1 0 -3.089664 1.265220 -0.025775 7 6 0 0.854090 1.504421 0.628239 8 1 0 0.212849 1.117450 1.408386 9 1 0 0.884759 2.583781 0.599470 10 6 0 1.540989 0.732665 -0.217830 11 1 0 2.173312 1.182807 -0.989527 12 6 0 1.538079 -0.735666 -0.219114 13 6 0 0.851969 -1.506179 0.628726 14 1 0 2.165278 -1.186955 -0.994315 15 1 0 0.878343 -2.585601 0.598044 16 1 0 0.215809 -1.118051 1.412438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806302 0.000000 4 C 1.327366 2.125795 2.123633 0.000000 5 H 2.123636 3.099726 2.514060 1.082934 0.000000 6 H 2.125794 2.524036 3.099725 1.081057 1.806298 7 C 3.955566 4.861231 3.890365 3.413678 2.751695 8 H 3.571611 4.315103 3.667442 3.129391 2.799619 9 H 4.649804 5.564881 4.724318 3.842115 3.054291 10 C 4.076532 5.046433 3.660218 3.830237 3.115933 11 H 4.857046 5.883447 4.388737 4.521708 3.647525 12 C 3.828500 4.663446 3.113679 4.075296 3.659206 13 C 3.414241 4.005146 2.751554 3.956775 3.891733 14 H 4.516619 5.346338 3.641785 4.852410 4.384230 15 H 3.840365 4.232015 3.051571 4.648967 4.723757 16 H 3.135323 3.608946 2.804529 3.577929 3.673347 6 7 8 9 10 6 H 0.000000 7 C 4.004765 0.000000 8 H 3.603504 1.081464 0.000000 9 H 4.233860 1.080179 1.804421 0.000000 10 C 4.665131 1.335391 2.134617 2.127262 0.000000 11 H 5.351124 2.112096 3.098010 2.479517 1.094521 12 C 5.045486 2.490751 2.799827 3.480752 1.468335 13 C 4.862663 3.010601 2.810653 4.090196 2.490749 14 H 5.879255 3.405201 3.859434 4.289326 2.162777 15 H 5.564445 4.090205 3.848651 5.169385 3.480753 16 H 4.321411 2.810646 2.235507 3.848632 2.799826 11 12 13 14 15 11 H 0.000000 12 C 2.162775 0.000000 13 C 3.405192 1.335392 0.000000 14 H 2.369780 1.094520 2.112096 0.000000 15 H 4.289315 2.127265 1.080179 2.479520 0.000000 16 H 3.859430 2.134614 1.081455 3.098005 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260487 1.9641809 1.4820041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288556 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859954 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288604 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851812 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114547 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114545 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.324437 0.000000 0.000000 0.000000 14 H 0.000000 0.862933 0.000000 0.000000 15 H 0.000000 0.000000 0.852577 0.000000 16 H 0.000000 0.000000 0.000000 0.845166 Mulliken charges: 1 1 C -0.288556 2 H 0.140046 3 H 0.148184 4 C -0.288604 5 H 0.148188 6 H 0.140050 7 C -0.324456 8 H 0.154861 9 H 0.147425 10 C -0.114547 11 H 0.137068 12 C -0.114545 13 C -0.324437 14 H 0.137067 15 H 0.147423 16 H 0.154834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000326 4 C -0.000366 7 C -0.022170 10 C 0.022521 12 C 0.022522 13 C -0.022180 APT charges: 1 1 C -0.288556 2 H 0.140046 3 H 0.148184 4 C -0.288604 5 H 0.148188 6 H 0.140050 7 C -0.324456 8 H 0.154861 9 H 0.147425 10 C -0.114547 11 H 0.137068 12 C -0.114545 13 C -0.324437 14 H 0.137067 15 H 0.147423 16 H 0.154834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000326 4 C -0.000366 7 C -0.022170 10 C 0.022521 12 C 0.022522 13 C -0.022180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329668140283D+02 E-N=-2.239817206329D+02 KE=-2.079568727876D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.009 0.023 52.733 -15.583 0.001 24.005 This type of calculation cannot be archived. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 12 minutes 8.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:25:03 2016.