Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17516. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09435 0.79525 0. H -0.20885 1.86557 -0.10884 H -0.41031 0.42488 0.97027 C 0.78684 0.09111 -0.79464 H 1.37273 0.6087 -1.55371 C 0.78777 -1.32006 -0.79455 H 1.37436 -1.83699 -1.55354 C -0.09256 -2.02521 0.00014 H -0.40875 -1.65512 0.97046 H -0.20566 -3.09569 -0.1085 C -1.92994 0.07481 -0.76356 H -1.76681 0.62747 -1.68093 H -2.45705 0.63037 0.00193 C -1.92905 -1.30697 -0.76389 H -2.45595 -1.86363 0.00093 H -1.76473 -1.85894 -1.68145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094352 0.795252 0.000000 2 1 0 -0.208849 1.865571 -0.108844 3 1 0 -0.410314 0.424882 0.970274 4 6 0 0.786843 0.091106 -0.794636 5 1 0 1.372733 0.608704 -1.553707 6 6 0 0.787775 -1.320063 -0.794549 7 1 0 1.374360 -1.836987 -1.553541 8 6 0 -0.092558 -2.025208 0.000139 9 1 0 -0.408746 -1.655119 0.970456 10 1 0 -0.205663 -3.095690 -0.108502 11 6 0 -1.929942 0.074811 -0.763561 12 1 0 -1.766811 0.627465 -1.680928 13 1 0 -2.457054 0.630372 0.001926 14 6 0 -1.929046 -1.306967 -0.763891 15 1 0 -2.455945 -1.863635 0.000925 16 1 0 -1.764725 -1.858945 -1.681454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081915 0.000000 3 H 1.085559 1.811262 0.000000 4 C 1.379773 2.147193 2.158587 0.000000 5 H 2.145028 2.483696 3.095727 1.089662 0.000000 6 C 2.425699 3.407597 2.755876 1.411169 2.153750 7 H 3.391060 4.278158 3.830242 2.153754 2.445692 8 C 2.820461 3.894042 2.654255 2.425654 3.391019 9 H 2.654232 3.687832 2.080002 2.755773 3.830138 10 H 3.894046 4.961262 3.687827 3.407568 4.278141 11 C 2.114581 2.568587 2.331953 2.717012 3.437591 12 H 2.377139 2.536060 2.984962 2.755784 3.142177 13 H 2.368449 2.567569 2.273559 3.383517 4.133731 14 C 2.892915 3.667855 2.883258 3.054768 3.898121 15 H 3.556234 4.355280 3.218937 3.869057 4.815404 16 H 3.558398 4.331959 3.752593 3.331613 3.993652 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379763 2.145040 0.000000 9 H 2.158511 3.095659 1.085567 0.000000 10 H 2.147191 2.483736 1.081909 1.811253 0.000000 11 C 3.054934 3.898391 2.892974 2.883316 3.668013 12 H 3.332333 3.994585 3.558902 3.752915 4.332619 13 H 3.868783 4.815296 3.555693 3.218243 4.354824 14 C 2.717026 3.437580 2.114781 2.332484 2.568874 15 H 3.383780 4.133801 2.368904 2.274751 2.567821 16 H 2.755404 3.141767 2.377297 2.985440 2.536610 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082804 1.818912 0.000000 14 C 1.381778 2.146929 2.149081 0.000000 15 H 2.149114 3.083685 2.494007 1.082795 0.000000 16 H 2.146913 2.486411 3.083794 1.083330 1.818847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993097 3.8662218 2.4556484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0483856597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860301325 A.U. after 15 cycles NFock= 14 Conv=0.83D-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=3.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153888 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280354 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856121 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.862537 0.000000 16 H 0.000000 0.000000 0.000000 0.856131 Mulliken charges: 1 1 C -0.268484 2 H 0.134673 3 H 0.149220 4 C -0.153888 5 H 0.137506 6 C -0.153884 7 H 0.137506 8 C -0.268486 9 H 0.149211 10 H 0.134671 11 C -0.280354 12 H 0.143879 13 H 0.137456 14 C -0.280356 15 H 0.137463 16 H 0.143869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 4 C -0.016383 6 C -0.016378 8 C 0.015396 11 C 0.000981 14 C 0.000976 APT charges: 1 1 C -0.268484 2 H 0.134673 3 H 0.149220 4 C -0.153888 5 H 0.137506 6 C -0.153884 7 H 0.137506 8 C -0.268486 9 H 0.149211 10 H 0.134671 11 C -0.280354 12 H 0.143879 13 H 0.137456 14 C -0.280356 15 H 0.137463 16 H 0.143869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 4 C -0.016383 6 C -0.016378 8 C 0.015396 11 C 0.000981 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440483856597D+02 E-N=-2.461465495343D+02 KE=-2.102705794497D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -0.005 60.147 -7.649 -0.004 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 0.000049290 -0.000016886 -0.000023144 2 1 0.000017545 0.000003263 0.000001827 3 1 0.000042606 0.000008768 0.000023200 4 6 -0.000031912 0.000003034 0.000026184 5 1 0.000005209 0.000003361 0.000007124 6 6 -0.000037888 0.000007725 0.000014886 7 1 0.000002959 -0.000003433 0.000005451 8 6 0.000052797 0.000011110 -0.000001727 9 1 0.000015145 -0.000008292 0.000008377 10 1 0.000007710 -0.000001678 -0.000003932 11 6 -0.000017586 -0.000079651 -0.000004630 12 1 -0.000011920 -0.000003590 0.000002152 13 1 -0.000046765 -0.000004207 -0.000029898 14 6 -0.000011738 0.000072683 -0.000013026 15 1 -0.000014476 0.000004023 -0.000011345 16 1 -0.000020976 0.000003769 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079651 RMS 0.000024692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334796 1.405574 0.509346 2 1 0 0.232382 2.477577 0.401581 3 1 0 0.049432 1.043982 1.493163 4 6 0 1.234904 0.700461 -0.283008 5 1 0 1.824388 1.226557 -1.033154 6 6 0 1.235829 -0.699021 -0.282921 7 1 0 1.826021 -1.224436 -1.032986 8 6 0 0.336585 -1.405157 0.509483 9 1 0 0.050999 -1.043806 1.493336 10 1 0 0.235562 -2.477306 0.401920 11 6 0 -1.467342 0.697319 -0.243194 12 1 0 -1.330421 1.239998 -1.171302 13 1 0 -2.020874 1.242901 0.511457 14 6 0 -1.466438 -0.699059 -0.243522 15 1 0 -2.019776 -1.245773 0.510441 16 1 0 -1.328307 -1.241098 -1.171824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082262 0.000000 3 H 1.086314 1.811137 0.000000 4 C 1.391116 2.152174 2.162899 0.000000 5 H 2.151799 2.481531 3.092908 1.089490 0.000000 6 C 2.422574 3.400915 2.756822 1.399482 2.148744 7 H 3.394038 4.278150 3.831894 2.148748 2.450994 8 C 2.810732 3.885631 2.654875 2.422529 3.393995 9 H 2.654852 3.691201 2.087788 2.756718 3.831789 10 H 3.885634 4.954885 3.691196 3.400885 4.278132 11 C 2.077412 2.544428 2.331462 2.702541 3.426312 12 H 2.371695 2.539274 3.006957 2.767862 3.157861 13 H 2.361280 2.571703 2.299887 3.394923 4.143927 14 C 2.870668 3.659667 2.890005 3.042608 3.893720 15 H 3.545935 4.352861 3.238880 3.874317 4.824179 16 H 3.549241 4.328960 3.771195 3.336120 4.006000 6 7 8 9 10 6 C 0.000000 7 H 1.089489 0.000000 8 C 1.391105 2.151811 0.000000 9 H 2.162819 3.092835 1.086324 0.000000 10 H 2.152171 2.481572 1.082257 1.811126 0.000000 11 C 3.042774 3.893989 2.870728 2.890054 3.659822 12 H 3.336863 4.006955 3.549760 3.771521 4.329628 13 H 3.874043 4.824070 3.545395 3.238174 4.352407 14 C 2.702554 3.426304 2.077615 2.331982 2.544712 15 H 3.395192 4.144005 2.361746 2.301083 2.571965 16 H 2.767452 3.157426 2.371830 3.007405 2.539797 11 12 13 14 15 11 C 0.000000 12 H 1.083804 0.000000 13 H 1.083308 1.818904 0.000000 14 C 1.396378 2.153885 2.156062 0.000000 15 H 2.156097 3.079371 2.488675 1.083300 0.000000 16 H 2.153867 2.481097 3.079503 1.083804 1.818837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151218 3.9046930 2.4736730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1659413541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.843225 1.162555 0.971326 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553746468 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.015755062 -0.003695139 -0.003237700 2 1 -0.000238886 -0.000201067 -0.000171303 3 1 0.001191407 0.000432877 0.000502407 4 6 0.002106668 -0.005690689 -0.002582521 5 1 0.000445915 0.000184824 0.000574475 6 6 0.002093694 0.005703750 -0.002594163 7 1 0.000444032 -0.000184232 0.000572955 8 6 -0.015754727 0.003669233 -0.003217423 9 1 0.001164003 -0.000430887 0.000487081 10 1 -0.000249159 0.000202384 -0.000177247 11 6 0.013971883 0.008084683 0.005650320 12 1 -0.000869970 -0.000324699 -0.000220506 13 1 -0.000845313 -0.000327546 -0.000511627 14 6 0.013986536 -0.008073970 0.005643860 15 1 -0.000813937 0.000327180 -0.000494359 16 1 -0.000877081 0.000323298 -0.000224249 ------------------------------------------------------------------- Cartesian Forces: Max 0.015755062 RMS 0.005053141 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 = 0.000020189 at pt 45 Maximum DWI gradient std dev = 0.028392710 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 0.317543 1.401544 0.505552 2 1 0 0.229637 2.475344 0.399428 3 1 0 0.064640 1.049182 1.501956 4 6 0 1.237174 0.694283 -0.285802 5 1 0 1.830814 1.229362 -1.025756 6 6 0 1.238080 -0.692832 -0.285720 7 1 0 1.832429 -1.227231 -1.025596 8 6 0 0.319332 -1.401153 0.505694 9 1 0 0.065933 -1.048966 1.502020 10 1 0 0.232739 -2.475067 0.399708 11 6 0 -1.451939 0.705968 -0.236930 12 1 0 -1.341890 1.236643 -1.175767 13 1 0 -2.033225 1.239527 0.505757 14 6 0 -1.451016 -0.707692 -0.237261 15 1 0 -2.031824 -1.242416 0.504937 16 1 0 -1.339863 -1.237772 -1.176303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082607 0.000000 3 H 1.086710 1.810174 0.000000 4 C 1.404343 2.157973 2.167225 0.000000 5 H 2.159755 2.479393 3.088877 1.089151 0.000000 6 C 2.420725 3.394661 2.758144 1.387115 2.143319 7 H 3.398492 4.278866 3.833491 2.143324 2.456593 8 C 2.802697 3.878990 2.657357 2.420692 3.398459 9 H 2.657302 3.696386 2.098148 2.758084 3.833436 10 H 3.878982 4.950412 3.696422 3.394642 4.278853 11 C 2.041120 2.522566 2.332709 2.689582 3.416527 12 H 2.368068 2.546628 3.030457 2.781684 3.176257 13 H 2.356345 2.580522 2.330167 3.408719 4.156493 14 C 2.851043 3.655364 2.899775 3.032203 3.891569 15 H 3.536955 4.352824 3.261997 3.881033 4.834530 16 H 3.541414 4.328220 3.791550 3.341698 4.020274 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 C 1.404333 2.159760 0.000000 9 H 2.167204 3.088872 1.086698 0.000000 10 H 2.157981 2.479435 1.082600 1.810160 0.000000 11 C 3.032362 3.891828 2.851113 2.899599 3.655466 12 H 3.342350 4.021136 3.541883 3.791638 4.328784 13 H 3.880964 4.834586 3.536624 3.261319 4.352476 14 C 2.689573 3.416490 2.041323 2.332958 2.522770 15 H 3.408731 4.156346 2.356508 2.330703 2.580454 16 H 2.781346 3.175887 2.368276 3.030729 2.547113 11 12 13 14 15 11 C 0.000000 12 H 1.084039 0.000000 13 H 1.083588 1.818096 0.000000 14 C 1.413661 2.161746 2.163956 0.000000 15 H 2.163986 3.073517 2.481943 1.083570 0.000000 16 H 2.161737 2.474416 3.073611 1.084039 1.818076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261493 3.9383025 2.4886766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2412820204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000203 0.000000 0.000164 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107299937803 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032879042 -0.007872625 -0.007409217 2 1 -0.000486034 -0.000407197 -0.000360169 3 1 0.002367528 0.000878349 0.001120545 4 6 0.004037838 -0.010451265 -0.005166123 5 1 0.001042283 0.000453234 0.001254826 6 6 0.004019306 0.010459808 -0.005167115 7 1 0.001042114 -0.000451629 0.001254723 8 6 -0.032885301 0.007827729 -0.007417959 9 1 0.002358221 -0.000873365 0.001120396 10 1 -0.000488449 0.000406360 -0.000362446 11 6 0.029453463 0.016276152 0.012076410 12 1 -0.001760243 -0.000639693 -0.000542541 13 1 -0.001772083 -0.000649798 -0.000973172 14 6 0.029478319 -0.016238927 0.012077589 15 1 -0.001765892 0.000646760 -0.000964674 16 1 -0.001762029 0.000636107 -0.000541074 ------------------------------------------------------------------- Cartesian Forces: Max 0.032885301 RMS 0.010503495 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 = 0.010496947 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300173 1.397439 0.501529 2 1 0 0.226627 2.473001 0.397193 3 1 0 0.079209 1.054539 1.509516 4 6 0 1.239278 0.688924 -0.288530 5 1 0 1.837753 1.232431 -1.017723 6 6 0 1.240175 -0.687469 -0.288448 7 1 0 1.839367 -1.230289 -1.017564 8 6 0 0.301958 -1.397071 0.501666 9 1 0 0.080461 -1.054297 1.509571 10 1 0 0.229717 -2.472727 0.397462 11 6 0 -1.436347 0.714500 -0.230501 12 1 0 -1.352767 1.232776 -1.179578 13 1 0 -2.044692 1.235637 0.500050 14 6 0 -1.435413 -0.716205 -0.230829 15 1 0 -2.043260 -1.238537 0.499264 16 1 0 -1.350747 -1.233928 -1.180107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083111 0.000000 3 H 1.087402 1.808599 0.000000 4 C 1.417076 2.163009 2.170807 0.000000 5 H 2.167834 2.477241 3.084000 1.088712 0.000000 6 C 2.419609 3.389093 2.759549 1.376393 2.138915 7 H 3.403192 4.279816 3.834675 2.138920 2.462721 8 C 2.794510 3.872215 2.660032 2.419577 3.403159 9 H 2.659968 3.701429 2.108836 2.759500 3.834633 10 H 3.872206 4.945729 3.701476 3.389076 4.279804 11 C 2.004439 2.500362 2.332423 2.676377 3.407008 12 H 2.363355 2.553204 3.051811 2.794359 3.194623 13 H 2.350441 2.588540 2.358553 3.421288 4.168575 14 C 2.831271 3.650729 2.908335 3.021868 3.889730 15 H 3.527046 4.351818 3.283852 3.887259 4.844501 16 H 3.532354 4.326350 3.809978 3.346715 4.034331 6 7 8 9 10 6 C 0.000000 7 H 1.088713 0.000000 8 C 1.417063 2.167834 0.000000 9 H 2.170800 3.084013 1.087394 0.000000 10 H 2.163018 2.477282 1.083104 1.808593 0.000000 11 C 3.022027 3.889985 2.831343 2.908126 3.650825 12 H 3.347358 4.035178 3.532817 3.810035 4.326900 13 H 3.887212 4.844570 3.526743 3.283170 4.351486 14 C 2.676363 3.406966 2.004641 2.332632 2.500555 15 H 3.421273 4.168408 2.350571 2.358994 2.588438 16 H 2.794021 3.194255 2.363559 3.052047 2.553667 11 12 13 14 15 11 C 0.000000 12 H 1.084594 0.000000 13 H 1.084145 1.816568 0.000000 14 C 1.430705 2.169212 2.171426 0.000000 15 H 2.171463 3.066379 2.474175 1.084133 0.000000 16 H 2.169205 2.466705 3.066471 1.084590 1.816558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373868 3.9731188 2.5035599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3274876815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000156 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100380469415 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.05D-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 -0.046251702 -0.011447254 -0.011335098 2 1 -0.000729007 -0.000572540 -0.000532674 3 1 0.003181804 0.001241327 0.001424572 4 6 0.004983863 -0.012412664 -0.006884376 5 1 0.001585750 0.000715895 0.001897667 6 6 0.004964785 0.012422050 -0.006885109 7 1 0.001586117 -0.000713382 0.001897603 8 6 -0.046263526 0.011386407 -0.011345461 9 1 0.003176285 -0.001236263 0.001423143 10 1 -0.000730945 0.000571600 -0.000534492 11 6 0.041929340 0.021969446 0.017442117 12 1 -0.002316134 -0.000967474 -0.000666609 13 1 -0.002380840 -0.000979132 -0.001345083 14 6 0.041958145 -0.021917775 0.017449777 15 1 -0.002377617 0.000977569 -0.001340756 16 1 -0.002316320 0.000962188 -0.000665220 ------------------------------------------------------------------- Cartesian Forces: Max 0.046263526 RMS 0.014729237 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 = 0.000021098 at pt 28 Maximum DWI gradient std dev = 0.006505829 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282707 1.393056 0.497052 2 1 0 0.223120 2.470437 0.394687 3 1 0 0.093006 1.059987 1.515805 4 6 0 1.241026 0.684574 -0.291056 5 1 0 1.845138 1.235834 -1.008938 6 6 0 1.241917 -0.683116 -0.290975 7 1 0 1.846755 -1.233680 -1.008780 8 6 0 0.284487 -1.392712 0.497186 9 1 0 0.094239 -1.059723 1.515855 10 1 0 0.226202 -2.470168 0.394950 11 6 0 -1.420400 0.722582 -0.223821 12 1 0 -1.362686 1.228388 -1.182533 13 1 0 -2.055170 1.231218 0.494293 14 6 0 -1.419455 -0.724267 -0.224146 15 1 0 -2.053729 -1.234124 0.493522 16 1 0 -1.360665 -1.229563 -1.183056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083872 0.000000 3 H 1.088476 1.806434 0.000000 4 C 1.428789 2.166952 2.173392 0.000000 5 H 2.175756 2.474944 3.078184 1.088206 0.000000 6 C 2.419000 3.384224 2.760952 1.367690 2.135817 7 H 3.407862 4.280934 3.835371 2.135822 2.469515 8 C 2.785769 3.864995 2.662702 2.418968 3.407828 9 H 2.662632 3.706165 2.119711 2.760910 3.835337 10 H 3.864986 4.940606 3.706218 3.384208 4.280923 11 C 1.967172 2.477642 2.330352 2.662546 3.397583 12 H 2.356998 2.558338 3.070575 2.805313 3.212526 13 H 2.343473 2.595417 2.384841 3.432273 4.179967 14 C 2.810790 3.645153 2.915224 3.011224 3.887860 15 H 3.515825 4.349435 3.304010 3.892606 4.853786 16 H 3.521586 4.322922 3.826101 3.350878 4.047922 6 7 8 9 10 6 C 0.000000 7 H 1.088207 0.000000 8 C 1.428774 2.175753 0.000000 9 H 2.173391 3.078206 1.088468 0.000000 10 H 2.166962 2.474984 1.083864 1.806432 0.000000 11 C 3.011383 3.888113 2.810864 2.914998 3.645247 12 H 3.351519 4.048763 3.522045 3.826145 4.323463 13 H 3.892570 4.853861 3.515538 3.303325 4.349113 14 C 2.662529 3.397540 1.967373 2.330537 2.477829 15 H 3.432248 4.179795 2.343591 2.385235 2.595305 16 H 2.804968 3.212154 2.357192 3.070783 2.558779 11 12 13 14 15 11 C 0.000000 12 H 1.085495 0.000000 13 H 1.085049 1.814191 0.000000 14 C 1.446849 2.175912 2.178121 0.000000 15 H 2.178161 3.057886 2.465343 1.085037 0.000000 16 H 2.175906 2.457952 3.057987 1.085490 1.814186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500470 4.0103688 2.5189118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4349626340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916058869084E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-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=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054792817 -0.014272807 -0.014754186 2 1 -0.001000735 -0.000721021 -0.000701670 3 1 0.003511570 0.001463635 0.001373013 4 6 0.004809411 -0.011847468 -0.007530001 5 1 0.001975601 0.000928534 0.002428278 6 6 0.004792667 0.011856704 -0.007530759 7 1 0.001976347 -0.000925373 0.002428172 8 6 -0.054809494 0.014201886 -0.014766926 9 1 0.003507842 -0.001458343 0.001372135 10 1 -0.001002683 0.000719756 -0.000703345 11 6 0.050486272 0.024507218 0.021329865 12 1 -0.002450444 -0.001256114 -0.000578618 13 1 -0.002536029 -0.001271510 -0.001566526 14 6 0.050517837 -0.024445675 0.021341046 15 1 -0.002535221 0.001270389 -0.001563470 16 1 -0.002450125 0.001250189 -0.000577009 ------------------------------------------------------------------- Cartesian Forces: Max 0.054809494 RMS 0.017435768 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 = 0.000018840 at pt 45 Maximum DWI gradient std dev = 0.004533415 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04513 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.388389 0.492100 2 1 0 0.218978 2.467633 0.391845 3 1 0 0.105749 1.065417 1.520708 4 6 0 1.242386 0.681153 -0.293360 5 1 0 1.852841 1.239537 -0.999409 6 6 0 1.243272 -0.679692 -0.293279 7 1 0 1.854461 -1.237371 -0.999251 8 6 0 0.266973 -1.388067 0.492230 9 1 0 0.106970 -1.065135 1.520755 10 1 0 0.222053 -2.467369 0.392101 11 6 0 -1.404119 0.730137 -0.216894 12 1 0 -1.371373 1.223525 -1.184538 13 1 0 -2.064362 1.226316 0.488617 14 6 0 -1.403164 -0.731803 -0.217215 15 1 0 -2.062922 -1.229226 0.487855 16 1 0 -1.369351 -1.224722 -1.185054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084875 0.000000 3 H 1.089848 1.803707 0.000000 4 C 1.439453 2.169880 2.174958 0.000000 5 H 2.183429 2.472512 3.071423 1.087637 0.000000 6 C 2.418761 3.379974 2.762229 1.360845 2.133924 7 H 3.412404 4.282173 3.835495 2.133929 2.476908 8 C 2.776457 3.857305 2.665210 2.418729 3.412369 9 H 2.665136 3.710449 2.130553 2.762191 3.835466 10 H 3.857296 4.935002 3.710506 3.379959 4.282163 11 C 1.929402 2.454363 2.326236 2.648062 3.388156 12 H 2.348758 2.561640 3.086299 2.814267 3.229564 13 H 2.335195 2.600745 2.408420 3.441406 4.190332 14 C 2.789584 3.638500 2.920136 3.000196 3.885817 15 H 3.503152 4.345463 3.321943 3.896781 4.862092 16 H 3.508981 4.317740 3.839505 3.353900 4.060733 6 7 8 9 10 6 C 0.000000 7 H 1.087637 0.000000 8 C 1.439437 2.183424 0.000000 9 H 2.174963 3.071452 1.089839 0.000000 10 H 2.169890 2.472552 1.084867 1.803707 0.000000 11 C 3.000355 3.886066 2.789658 2.919900 3.638592 12 H 3.354541 4.061569 3.509436 3.839540 4.318274 13 H 3.896752 4.862169 3.502876 3.321257 4.345149 14 C 2.648041 3.388111 1.929599 2.326404 2.454544 15 H 3.441377 4.190160 2.335308 2.408784 2.600630 16 H 2.813915 3.229187 2.348940 3.086485 2.562061 11 12 13 14 15 11 C 0.000000 12 H 1.086664 0.000000 13 H 1.086214 1.810991 0.000000 14 C 1.461940 2.181749 2.183944 0.000000 15 H 2.183986 3.048134 2.455543 1.086202 0.000000 16 H 2.181745 2.448247 3.048246 1.086657 1.810990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644973 4.0503564 2.5348881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674368082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817277675673E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059505178 -0.016369425 -0.017596906 2 1 -0.001281422 -0.000845584 -0.000863816 3 1 0.003471072 0.001562256 0.001108533 4 6 0.003920954 -0.010030364 -0.007434431 5 1 0.002219430 0.001086762 0.002845291 6 6 0.003907763 0.010038630 -0.007435169 7 1 0.002220462 -0.001083167 0.002845165 8 6 -0.059526751 0.016293625 -0.017611677 9 1 0.003468605 -0.001557185 0.001108128 10 1 -0.001283474 0.000843992 -0.000865428 11 6 0.055818179 0.024760307 0.023952713 12 1 -0.002276406 -0.001481350 -0.000367066 13 1 -0.002363628 -0.001498874 -0.001644726 14 6 0.055850892 -0.024693316 0.023967085 15 1 -0.002364402 0.001498368 -0.001642395 16 1 -0.002276097 0.001475326 -0.000365301 ------------------------------------------------------------------- Cartesian Forces: Max 0.059526751 RMS 0.018978172 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 = 0.000014015 at pt 45 Maximum DWI gradient std dev = 0.003306425 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30640 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247703 1.383466 0.486683 2 1 0 0.214118 2.464595 0.388618 3 1 0 0.117227 1.070743 1.524202 4 6 0 1.243354 0.678523 -0.295441 5 1 0 1.860757 1.243498 -0.989137 6 6 0 1.244237 -0.677060 -0.295360 7 1 0 1.862381 -1.241319 -0.988980 8 6 0 0.249471 -1.383166 0.486808 9 1 0 0.118441 -1.070444 1.524247 10 1 0 0.217186 -2.464337 0.388869 11 6 0 -1.387553 0.737134 -0.209736 12 1 0 -1.378640 1.218250 -1.185577 13 1 0 -2.072079 1.221003 0.483162 14 6 0 -1.386588 -0.738780 -0.210052 15 1 0 -2.070643 -1.223914 0.482408 16 1 0 -1.376616 -1.219467 -1.186087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.091451 1.800490 0.000000 4 C 1.449132 2.171939 2.175569 0.000000 5 H 2.190794 2.469961 3.063758 1.087013 0.000000 6 C 2.418767 3.376236 2.763290 1.355583 2.133065 7 H 3.416761 4.283497 3.835006 2.133069 2.484818 8 C 2.766632 3.849176 2.667460 2.418734 3.416726 9 H 2.667381 3.714204 2.141188 2.763255 3.834983 10 H 3.849167 4.928934 3.714265 3.376222 4.283488 11 C 1.891245 2.430535 2.319956 2.632955 3.378667 12 H 2.338533 2.562878 3.098754 2.821081 3.245445 13 H 2.325467 2.604257 2.428868 3.448566 4.199449 14 C 2.767720 3.630741 2.922922 2.988752 3.883510 15 H 3.489008 4.339819 3.337298 3.899601 4.869237 16 H 3.494543 4.310736 3.849973 3.355572 4.072539 6 7 8 9 10 6 C 0.000000 7 H 1.087014 0.000000 8 C 1.449114 2.190787 0.000000 9 H 2.175578 3.063794 1.091441 0.000000 10 H 2.171950 2.470002 1.086079 1.800492 0.000000 11 C 2.988911 3.883757 2.767795 2.922679 3.630830 12 H 3.356213 4.073371 3.494993 3.850003 4.311263 13 H 3.899576 4.869313 3.488739 3.336611 4.339511 14 C 2.632932 3.378621 1.891438 2.320110 2.430709 15 H 3.448536 4.199281 2.325577 2.429213 2.604143 16 H 2.820722 3.245063 2.338703 3.098922 2.563277 11 12 13 14 15 11 C 0.000000 12 H 1.088034 0.000000 13 H 1.087572 1.807085 0.000000 14 C 1.475914 2.186705 2.188880 0.000000 15 H 2.188922 3.037302 2.444918 1.087560 0.000000 16 H 2.186703 2.437719 3.037426 1.088027 1.807088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809181 4.0931777 2.5515546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266261265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712826069546E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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= 30 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 -0.061457771 -0.017751644 -0.019810268 2 1 -0.001545482 -0.000937625 -0.001012773 3 1 0.003194558 0.001571979 0.000750160 4 6 0.002714262 -0.007928641 -0.006939031 5 1 0.002347363 0.001194236 0.003165744 6 6 0.002704574 0.007935558 -0.006939705 7 1 0.002348621 -0.001190394 0.003165613 8 6 -0.061484143 0.017674766 -0.019826805 9 1 0.003193047 -0.001567450 0.000750060 10 1 -0.001547644 0.000935767 -0.001014340 11 6 0.058670077 0.023654039 0.025564705 12 1 -0.001919372 -0.001639930 -0.000109792 13 1 -0.002000074 -0.001655655 -0.001609750 14 6 0.058703126 -0.023584983 0.025581959 15 1 -0.002001833 0.001655837 -0.001607845 16 1 -0.001919309 0.001634138 -0.000107933 ------------------------------------------------------------------- Cartesian Forces: Max 0.061484143 RMS 0.019695400 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 = 0.000010195 at pt 45 Maximum DWI gradient std dev = 0.002477647 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56768 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230269 1.378332 0.480826 2 1 0 0.208513 2.461356 0.384975 3 1 0 0.127325 1.075912 1.526343 4 6 0 1.243946 0.676528 -0.297312 5 1 0 1.868811 1.247677 -0.978110 6 6 0 1.244826 -0.675063 -0.297231 7 1 0 1.870440 -1.245485 -0.977953 8 6 0 0.232028 -1.378054 0.480946 9 1 0 0.128535 -1.075600 1.526389 10 1 0 0.211573 -2.461105 0.385221 11 6 0 -1.370761 0.743574 -0.202369 12 1 0 -1.384400 1.212627 -1.185700 13 1 0 -2.078240 1.215357 0.478053 14 6 0 -1.369787 -0.745200 -0.202680 15 1 0 -2.076811 -1.218266 0.477304 16 1 0 -1.382377 -1.213863 -1.186204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087475 0.000000 3 H 1.093235 1.796877 0.000000 4 C 1.457933 2.173304 2.175332 0.000000 5 H 2.197814 2.467307 3.055252 1.086349 0.000000 6 C 2.418911 3.372902 2.764081 1.351590 2.133045 7 H 3.420908 4.284885 3.833906 2.133049 2.493163 8 C 2.756386 3.840681 2.669413 2.418877 3.420872 9 H 2.669332 3.717429 2.151512 2.764050 3.833887 10 H 3.840672 4.922462 3.717492 3.372889 4.284877 11 C 1.852827 2.406212 2.311526 2.617289 3.369083 12 H 2.326354 2.561975 3.107923 2.825746 3.260016 13 H 2.314256 2.605842 2.445991 3.453758 4.207216 14 C 2.745314 3.621929 2.923579 2.976888 3.880898 15 H 3.473463 4.332533 3.349918 3.900986 4.875144 16 H 3.478374 4.301949 3.857484 3.355782 4.083222 6 7 8 9 10 6 C 0.000000 7 H 1.086350 0.000000 8 C 1.457915 2.197806 0.000000 9 H 2.175344 3.055293 1.093224 0.000000 10 H 2.173315 2.467349 1.087465 1.796882 0.000000 11 C 2.977049 3.881142 2.745388 2.923334 3.622017 12 H 3.356424 4.084049 3.478818 3.857510 4.302468 13 H 3.900964 4.875219 3.473201 3.349231 4.332231 14 C 2.617262 3.369036 1.853014 2.311669 2.406378 15 H 3.453729 4.207053 2.314364 2.446320 2.605730 16 H 2.825380 3.259629 2.326510 3.108075 2.562355 11 12 13 14 15 11 C 0.000000 12 H 1.089559 0.000000 13 H 1.089073 1.802636 0.000000 14 C 1.488774 2.190806 2.192963 0.000000 15 H 2.193006 3.025600 2.433623 1.089060 0.000000 16 H 2.190805 2.426491 3.025737 1.089551 1.802641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993467 4.1387881 2.5689108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126958656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606502071800E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-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 -0.061342747 -0.018436698 -0.021361979 2 1 -0.001771948 -0.000991986 -0.001143962 3 1 0.002784994 0.001523918 0.000374506 4 6 0.001435735 -0.006013715 -0.006256910 5 1 0.002386689 0.001256269 0.003404591 6 6 0.001428978 0.006019181 -0.006257539 7 1 0.002388092 -0.001252321 0.003404481 8 6 -0.061373642 0.018361630 -0.021380060 9 1 0.002784201 -0.001520097 0.000374576 10 1 -0.001774210 0.000989925 -0.001145509 11 6 0.059533538 0.021783135 0.026331354 12 1 -0.001475169 -0.001737065 0.000142504 13 1 -0.001546693 -0.001745205 -0.001491631 14 6 0.059566624 -0.021714741 0.026351126 15 1 -0.001548997 0.001746057 -0.001489988 16 1 -0.001475444 0.001731712 0.000144440 ------------------------------------------------------------------- Cartesian Forces: Max 0.061373642 RMS 0.019788416 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= -0.0038913203 Current lowest Hessian eigenvalue = 0.0003099107 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007939 at pt 45 Maximum DWI gradient std dev = 0.001968668 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82896 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212936 1.373045 0.474562 2 1 0 0.202167 2.457960 0.380882 3 1 0 0.136012 1.080916 1.527235 4 6 0 1.244182 0.675020 -0.298992 5 1 0 1.876964 1.252044 -0.966287 6 6 0 1.245060 -0.673554 -0.298911 7 1 0 1.878598 -1.249838 -0.966130 8 6 0 0.214686 -1.372788 0.474677 9 1 0 0.137220 -1.080591 1.527281 10 1 0 0.205220 -2.457716 0.381123 11 6 0 -1.353800 0.749476 -0.194817 12 1 0 -1.388653 1.206701 -1.184996 13 1 0 -2.082851 1.209443 0.473383 14 6 0 -1.352817 -0.751084 -0.195122 15 1 0 -2.081430 -1.212348 0.472640 16 1 0 -1.386631 -1.207954 -1.185493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089005 0.000000 3 H 1.095161 1.792973 0.000000 4 C 1.465978 2.174143 2.174373 0.000000 5 H 2.204467 2.464558 3.045957 1.085658 0.000000 6 C 2.419113 3.369885 2.764591 1.348574 2.133686 7 H 3.424842 4.286331 3.832217 2.133691 2.501883 8 C 2.745834 3.831917 2.671091 2.419079 3.424804 9 H 2.671008 3.720188 2.161507 2.764562 3.832202 10 H 3.831909 4.915678 3.720253 3.369872 4.286323 11 C 1.814268 2.381466 2.301055 2.601135 3.359401 12 H 2.312335 2.558971 3.113940 2.828340 3.273247 13 H 2.301609 2.605506 2.459771 3.457067 4.213620 14 C 2.722496 3.612163 2.922216 2.964618 3.877976 15 H 3.456643 4.323702 3.359803 3.900931 4.879817 16 H 3.460629 4.291473 3.862157 3.354497 4.092761 6 7 8 9 10 6 C 0.000000 7 H 1.085658 0.000000 8 C 1.465960 2.204460 0.000000 9 H 2.174389 3.046003 1.095150 0.000000 10 H 2.174155 2.464600 1.088996 1.792979 0.000000 11 C 2.964781 3.878218 2.722568 2.921970 3.612247 12 H 3.355138 4.093582 3.461065 3.862181 4.291982 13 H 3.900911 4.879891 3.456384 3.359117 4.323405 14 C 2.601105 3.359352 1.814445 2.301186 2.381623 15 H 3.457040 4.213464 2.301715 2.460088 2.605395 16 H 2.827969 3.272857 2.312477 3.114078 2.559332 11 12 13 14 15 11 C 0.000000 12 H 1.091203 0.000000 13 H 1.090677 1.797816 0.000000 14 C 1.500560 2.194096 2.196250 0.000000 15 H 2.196292 3.013220 2.421791 1.090664 0.000000 16 H 2.194094 2.414655 3.013370 1.091195 1.797823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197200 4.1870651 2.5869108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1248230226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000069 0.000000 0.000206 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501257486324E-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 -0.059534203 -0.018437046 -0.022225611 2 1 -0.001945300 -0.001005528 -0.001254386 3 1 0.002314796 0.001442364 0.000027297 4 6 0.000220586 -0.004441824 -0.005500572 5 1 0.002357952 0.001277872 0.003570565 6 6 0.000215995 0.004445904 -0.005501177 7 1 0.002359427 -0.001273935 0.003570495 8 6 -0.059569146 0.018366116 -0.022245004 9 1 0.002314530 -0.001439316 0.000027418 10 1 -0.001947632 0.001003344 -0.001255922 11 6 0.058675930 0.019471130 0.026336802 12 1 -0.001011627 -0.001780287 0.000359796 13 1 -0.001072734 -0.001773804 -0.001315820 14 6 0.058708931 -0.019405690 0.026358645 15 1 -0.001075260 0.001775230 -0.001314327 16 1 -0.001012247 0.001775471 0.000361801 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569146 RMS 0.019354626 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 = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001661779 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09025 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195743 1.367667 0.467923 2 1 0 0.195094 2.454464 0.376293 3 1 0 0.143322 1.085786 1.526999 4 6 0 1.244083 0.673877 -0.300503 5 1 0 1.885217 1.256583 -0.953583 6 6 0 1.244960 -0.672409 -0.300423 7 1 0 1.886856 -1.254364 -0.953426 8 6 0 0.197482 -1.367430 0.468032 9 1 0 0.144530 -1.085452 1.527045 10 1 0 0.198138 -2.454228 0.376528 11 6 0 -1.336721 0.754863 -0.187099 12 1 0 -1.391457 1.200486 -1.183568 13 1 0 -2.085974 1.203304 0.469225 14 6 0 -1.335728 -0.756452 -0.187398 15 1 0 -2.084562 -1.206204 0.468487 16 1 0 -1.389437 -1.201755 -1.184057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090653 0.000000 3 H 1.097200 1.788878 0.000000 4 C 1.473377 2.174609 2.172811 0.000000 5 H 2.210733 2.461708 3.035894 1.084948 0.000000 6 C 2.419323 3.367121 2.764838 1.346286 2.134844 7 H 3.428577 4.287845 3.829976 2.134848 2.510947 8 C 2.735098 3.822996 2.672567 2.419287 3.428539 9 H 2.672482 3.722606 2.171239 2.764812 3.829965 10 H 3.822988 4.908693 3.722672 3.367107 4.287837 11 C 1.775677 2.356377 2.288704 2.584563 3.349642 12 H 2.296644 2.553971 3.117030 2.828991 3.285214 13 H 2.287629 2.603326 2.470315 3.458620 4.218717 14 C 2.699394 3.601547 2.919004 2.951958 3.874769 15 H 3.438692 4.313447 3.367066 3.899478 4.883313 16 H 3.441477 4.279412 3.864197 3.351730 4.101208 6 7 8 9 10 6 C 0.000000 7 H 1.084949 0.000000 8 C 1.473359 2.210726 0.000000 9 H 2.172830 3.035946 1.097189 0.000000 10 H 2.174621 2.461752 1.090643 1.788885 0.000000 11 C 2.952123 3.875009 2.699463 2.918759 3.601629 12 H 3.352369 4.102022 3.441904 3.864220 4.279912 13 H 3.899459 4.883384 3.438436 3.366383 4.313154 14 C 2.584529 3.349592 1.775842 2.288825 2.356523 15 H 3.458595 4.218568 2.287732 2.470623 2.603217 16 H 2.828616 3.284822 2.296771 3.117156 2.554312 11 12 13 14 15 11 C 0.000000 12 H 1.092944 0.000000 13 H 1.092356 1.792788 0.000000 14 C 1.511315 2.196604 2.198787 0.000000 15 H 2.198828 3.000306 2.409509 1.092343 0.000000 16 H 2.196602 2.402242 3.000469 1.092936 1.792797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419202 4.2378609 2.6054828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617082561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399679834504E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.056194907 -0.017749926 -0.022367133 2 1 -0.002053969 -0.000975982 -0.001341951 3 1 0.001834163 0.001345649 -0.000264896 4 6 -0.000856718 -0.003218049 -0.004723271 5 1 0.002275617 0.001262434 0.003666430 6 6 -0.000859897 0.003220904 -0.004723878 7 1 0.002277090 -0.001258610 0.003666415 8 6 -0.056233134 0.017685140 -0.022387519 9 1 0.001834263 -0.001343365 -0.000264814 10 1 -0.002056324 0.000973765 -0.001343478 11 6 0.056202984 0.016873597 0.025606123 12 1 -0.000575996 -0.001776329 0.000525235 13 1 -0.000624718 -0.001747756 -0.001102723 14 6 0.056235691 -0.016813149 0.025629470 15 1 -0.000627226 0.001749607 -0.001101306 16 1 -0.000576919 0.001772071 0.000527294 ------------------------------------------------------------------- Cartesian Forces: Max 0.056235691 RMS 0.018427252 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 = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001489876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35154 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178724 1.362267 0.460928 2 1 0 0.187292 2.450931 0.371124 3 1 0 0.149336 1.090607 1.525756 4 6 0 1.243664 0.673000 -0.301865 5 1 0 1.893618 1.261298 -0.939842 6 6 0 1.244541 -0.671532 -0.301784 7 1 0 1.895263 -1.259064 -0.939686 8 6 0 0.180451 -1.362049 0.461030 9 1 0 0.150545 -1.090266 1.525803 10 1 0 0.190327 -2.450703 0.371354 11 6 0 -1.319570 0.759745 -0.179229 12 1 0 -1.392907 1.193961 -1.181522 13 1 0 -2.087703 1.196956 0.465633 14 6 0 -1.318567 -0.761315 -0.179520 15 1 0 -2.086300 -1.199849 0.464900 16 1 0 -1.390892 -1.195245 -1.182004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092395 0.000000 3 H 1.099328 1.784684 0.000000 4 C 1.480215 2.174827 2.170748 0.000000 5 H 2.216577 2.458742 3.025035 1.084228 0.000000 6 C 2.419511 3.364574 2.764871 1.344533 2.136411 7 H 3.432142 4.289458 3.827221 2.136415 2.520362 8 C 2.724316 3.814045 2.673972 2.419474 3.432103 9 H 2.673886 3.724876 2.180873 2.764848 3.827213 10 H 3.814039 4.901634 3.724943 3.364560 4.289450 11 C 1.737159 2.331016 2.274672 2.567632 3.339861 12 H 2.279473 2.547099 3.117460 2.827845 3.296087 13 H 2.272453 2.599420 2.477804 3.458553 4.222608 14 C 2.676127 3.590174 2.914159 2.938922 3.871329 15 H 3.419764 4.301884 3.371894 3.896685 4.885723 16 H 3.421080 4.265849 3.863856 3.347517 4.108680 6 7 8 9 10 6 C 0.000000 7 H 1.084228 0.000000 8 C 1.480198 2.216572 0.000000 9 H 2.170769 3.025089 1.099318 0.000000 10 H 2.174840 2.458787 1.092386 1.784691 0.000000 11 C 2.939088 3.871567 2.676192 2.913917 3.590251 12 H 3.348154 4.109487 3.421494 3.863877 4.266337 13 H 3.896669 4.885793 3.419510 3.371216 4.301595 14 C 2.567593 3.339806 1.737309 2.274780 2.331149 15 H 3.458529 4.222465 2.272550 2.478104 2.599311 16 H 2.827466 3.295694 2.279584 3.117573 2.547420 11 12 13 14 15 11 C 0.000000 12 H 1.094767 0.000000 13 H 1.094088 1.787700 0.000000 14 C 1.521060 2.198327 2.200595 0.000000 15 H 2.200632 2.986943 2.396805 1.094076 0.000000 16 H 2.198324 2.389207 2.987119 1.094760 1.787710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658044 4.2910356 2.6245386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218979199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304288256386E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.051352222 -0.016352511 -0.021738645 2 1 -0.002088439 -0.000901131 -0.001404897 3 1 0.001378246 0.001247567 -0.000486860 4 6 -0.001749152 -0.002289642 -0.003945128 5 1 0.002149313 0.001210973 0.003689184 6 6 -0.001751601 0.002291499 -0.003945755 7 1 0.002150706 -0.001207355 0.003689231 8 6 -0.051392532 0.016295664 -0.021759547 9 1 0.001378582 -0.001245988 -0.000486879 10 1 -0.002090755 0.000898972 -0.001406404 11 6 0.052105606 0.014050659 0.024122495 12 1 -0.000201439 -0.001729349 0.000629677 13 1 -0.000234443 -0.001671522 -0.000868117 14 6 0.052137486 -0.013997074 0.024146603 15 1 -0.000236755 0.001673618 -0.000866725 16 1 -0.000202602 0.001725620 0.000631765 ------------------------------------------------------------------- Cartesian Forces: Max 0.052137486 RMS 0.016999838 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431958 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61284 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161925 1.356930 0.453583 2 1 0 0.178727 2.447440 0.365225 3 1 0 0.154169 1.095531 1.523614 4 6 0 1.242929 0.672318 -0.303092 5 1 0 1.902285 1.266213 -0.924795 6 6 0 1.243805 -0.670849 -0.303012 7 1 0 1.903935 -1.263965 -0.924638 8 6 0 0.163637 -1.356730 0.453678 9 1 0 0.155379 -1.095185 1.523660 10 1 0 0.181753 -2.447221 0.365448 11 6 0 -1.302393 0.764107 -0.171211 12 1 0 -1.393121 1.187054 -1.178959 13 1 0 -2.088140 1.190376 0.462663 14 6 0 -1.301379 -0.765661 -0.171494 15 1 0 -2.086746 -1.193260 0.461936 16 1 0 -1.391111 -1.188352 -1.179431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094212 0.000000 3 H 1.101525 1.780485 0.000000 4 C 1.486547 2.174910 2.168263 0.000000 5 H 2.221938 2.455627 3.013263 1.083502 0.000000 6 C 2.419667 3.362240 2.764774 1.343167 2.138321 7 H 3.435576 4.291225 3.823983 2.138326 2.530178 8 C 2.713662 3.805229 2.675526 2.419630 3.435537 9 H 2.675440 3.727293 2.190717 2.764752 3.823979 10 H 3.805224 4.894662 3.727358 3.362226 4.291217 11 C 1.698833 2.305448 2.259169 2.550388 3.330159 12 H 2.261021 2.538461 3.115507 2.825041 3.306141 13 H 2.256239 2.593914 2.482451 3.456991 4.225433 14 C 2.652805 3.578100 2.907928 2.925509 3.867743 15 H 3.400010 4.289105 3.374526 3.892607 4.887167 16 H 3.399576 4.250805 3.861408 3.341890 4.115360 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 C 1.486531 2.221935 0.000000 9 H 2.168286 3.013320 1.101516 0.000000 10 H 2.174923 2.455673 1.094204 1.780492 0.000000 11 C 2.925678 3.867980 2.652863 2.907689 3.578173 12 H 3.342524 4.116158 3.399976 3.861427 4.251279 13 H 3.892592 4.887234 3.399755 3.373853 4.288820 14 C 2.550342 3.330101 1.698963 2.259265 2.305565 15 H 3.456968 4.225296 2.256328 2.482741 2.593803 16 H 2.824659 3.305747 2.261114 3.115608 2.538760 11 12 13 14 15 11 C 0.000000 12 H 1.096663 0.000000 13 H 1.095856 1.782690 0.000000 14 C 1.529769 2.199204 2.201642 0.000000 15 H 2.201675 2.973138 2.383637 1.095845 0.000000 16 H 2.199199 2.375407 2.973327 1.096657 1.782700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912179 4.3464759 2.6439716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039423499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000179 0.000000 0.000292 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217711757064E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044949319 -0.014202254 -0.020277970 2 1 -0.002039069 -0.000778438 -0.001441231 3 1 0.000972319 0.001158756 -0.000629457 4 6 -0.002415758 -0.001590033 -0.003166561 5 1 0.001984397 0.001121069 0.003629157 6 6 -0.002418041 0.001591171 -0.003167231 7 1 0.001985620 -0.001117738 0.003629270 8 6 -0.044989853 0.014154961 -0.020298631 9 1 0.000972792 -0.001157782 -0.000629602 10 1 -0.002041261 0.000776418 -0.001442699 11 6 0.046292696 0.011014897 0.021839504 12 1 0.000087727 -0.001639398 0.000668371 13 1 0.000075349 -0.001546359 -0.000624054 14 6 0.046322659 -0.010969913 0.021863358 15 1 0.000073351 0.001548503 -0.000622669 16 1 0.000086390 0.001636140 0.000670446 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322659 RMS 0.015041407 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509797 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87414 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145413 1.351787 0.445861 2 1 0 0.169297 2.444108 0.358305 3 1 0 0.157968 1.100839 1.520650 4 6 0 1.241863 0.671775 -0.304193 5 1 0 1.911451 1.271378 -0.907963 6 6 0 1.242738 -0.670306 -0.304113 7 1 0 1.913106 -1.269115 -0.907805 8 6 0 0.147110 -1.351604 0.445948 9 1 0 0.159181 -1.100489 1.520695 10 1 0 0.172313 -2.443897 0.358521 11 6 0 -1.285247 0.767891 -0.163035 12 1 0 -1.392228 1.179620 -1.175964 13 1 0 -2.087384 1.183497 0.460397 14 6 0 -1.284222 -0.769429 -0.163308 15 1 0 -2.085999 -1.186371 0.459676 16 1 0 -1.390224 -1.180933 -1.176427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096084 0.000000 3 H 1.103769 1.776385 0.000000 4 C 1.492380 2.174963 2.165404 0.000000 5 H 2.226700 2.452311 3.000324 1.082778 0.000000 6 C 2.419803 3.360156 2.764678 1.342082 2.140549 7 H 3.438935 4.293242 3.820286 2.140553 2.540493 8 C 2.703392 3.796788 2.677608 2.419765 3.438896 9 H 2.677521 3.730338 2.201329 2.764659 3.820286 10 H 3.796785 4.888006 3.730403 3.360140 4.293233 11 C 1.660866 2.279736 2.242436 2.532874 3.320737 12 H 2.241495 2.528096 3.111438 2.820697 3.315801 13 H 2.239177 2.586923 2.484466 3.454033 4.227388 14 C 2.629544 3.565334 2.900608 2.911704 3.864159 15 H 3.379592 4.275162 3.375261 3.887270 4.887798 16 H 3.377080 4.234197 3.857150 3.334847 4.121524 6 7 8 9 10 6 C 0.000000 7 H 1.082778 0.000000 8 C 1.492367 2.226700 0.000000 9 H 2.165428 3.000383 1.103760 0.000000 10 H 2.174976 2.452357 1.096076 1.776391 0.000000 11 C 2.911876 3.864394 2.629594 2.900373 3.565401 12 H 3.335476 4.122311 3.377463 3.857168 4.234656 13 H 3.887258 4.887862 3.379335 3.374593 4.274879 14 C 2.532820 3.320673 1.660973 2.242517 2.279834 15 H 3.454010 4.227256 2.239255 2.484747 2.586808 16 H 2.820312 3.315407 2.241567 3.111526 2.528372 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.097642 1.777902 0.000000 14 C 1.537320 2.199074 2.201816 0.000000 15 H 2.201843 2.958809 2.369868 1.097633 0.000000 16 H 2.199068 2.360554 2.959012 1.098627 1.777911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179808 4.4040997 2.6636316 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063117906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000216 0.000000 0.000339 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142788062503E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036891213 -0.011243979 -0.017913926 2 1 -0.001893373 -0.000605217 -0.001447966 3 1 0.000635534 0.001087932 -0.000686773 4 6 -0.002804210 -0.001056250 -0.002373017 5 1 0.001781527 0.000985076 0.003466877 6 6 -0.002806778 0.001057009 -0.002373755 7 1 0.001782484 -0.000982115 0.003467048 8 6 -0.036929172 0.011207590 -0.017933178 9 1 0.000636083 -0.001087437 -0.000687034 10 1 -0.001895323 0.000603413 -0.001449358 11 6 0.038622364 0.007772395 0.018693505 12 1 0.000271491 -0.001500437 0.000639348 13 1 0.000286827 -0.001368690 -0.000380093 14 6 0.038648506 -0.007737550 0.018715706 15 1 0.000285213 0.001370675 -0.000378717 16 1 0.000270041 0.001497585 0.000641335 ------------------------------------------------------------------- Cartesian Forces: Max 0.038648506 RMS 0.012510098 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814399 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13543 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129325 1.347080 0.437674 2 1 0 0.158774 2.441142 0.349753 3 1 0 0.160936 1.107101 1.516889 4 6 0 1.240426 0.671335 -0.305148 5 1 0 1.921589 1.276869 -0.888444 6 6 0 1.241299 -0.669866 -0.305069 7 1 0 1.923249 -1.274589 -0.888285 8 6 0 0.131004 -1.346912 0.437752 9 1 0 0.162152 -1.106749 1.516933 10 1 0 0.161780 -2.440942 0.349962 11 6 0 -1.268245 0.770943 -0.154663 12 1 0 -1.390391 1.171392 -1.172609 13 1 0 -2.085513 1.176186 0.459007 14 6 0 -1.267208 -0.772466 -0.154926 15 1 0 -2.084136 -1.179050 0.458294 16 1 0 -1.388395 -1.172720 -1.173060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097984 0.000000 3 H 1.106027 1.772534 0.000000 4 C 1.497652 2.175105 2.162178 0.000000 5 H 2.230634 2.448710 2.985691 1.082076 0.000000 6 C 2.419964 3.358426 2.764838 1.341201 2.143104 7 H 3.442308 4.295669 3.816158 2.143109 2.551459 8 C 2.693993 3.789178 2.680972 2.419926 3.442269 9 H 2.680887 3.734950 2.213850 2.764821 3.816162 10 H 3.789176 4.882085 3.735013 3.358409 4.295660 11 C 1.623575 2.253971 2.224780 2.515153 3.312014 12 H 2.221128 2.515902 3.105502 2.814914 3.325821 13 H 2.221523 2.578542 2.484033 3.449736 4.228786 14 C 2.606521 3.551817 2.892634 2.897474 3.860861 15 H 3.358745 4.260073 3.374531 3.880655 4.887850 16 H 3.353704 4.215767 3.851472 3.326336 4.127649 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497642 2.230639 0.000000 9 H 2.162202 2.985751 1.106020 0.000000 10 H 2.175118 2.448757 1.097978 1.772538 0.000000 11 C 2.897648 3.861093 2.606561 2.892403 3.551876 12 H 3.326957 4.128422 3.354065 3.851486 4.216207 13 H 3.880644 4.887911 3.358485 3.373870 4.259792 14 C 2.515090 3.311942 1.623653 2.224843 2.254047 15 H 3.449712 4.228658 2.221586 2.484302 2.578419 16 H 2.814527 3.325427 2.221177 3.105577 2.516153 11 12 13 14 15 11 C 0.000000 12 H 1.100678 0.000000 13 H 1.099427 1.773524 0.000000 14 C 1.543409 2.197597 2.200859 0.000000 15 H 2.200879 2.943757 2.355237 1.099419 0.000000 16 H 2.197588 2.344113 2.943973 1.100675 1.773531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458011 4.4638164 2.6832295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266467344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000262 0.000000 0.000404 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825586281439E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.027121169 -0.007434416 -0.014585854 2 1 -0.001631800 -0.000380238 -0.001419561 3 1 0.000383515 0.001042932 -0.000655258 4 6 -0.002826787 -0.000633364 -0.001532097 5 1 0.001533477 0.000786160 0.003165238 6 6 -0.002829938 0.000634173 -0.001532926 7 1 0.001534054 -0.000783659 0.003165436 8 6 -0.027152525 0.007409813 -0.014601991 9 1 0.000384127 -0.001042766 -0.000655580 10 1 -0.001633343 0.000378718 -0.001420813 11 6 0.028958334 0.004384641 0.014627211 12 1 0.000329319 -0.001296603 0.000543878 13 1 0.000384192 -0.001127547 -0.000145266 14 6 0.028977755 -0.004361124 0.014645862 15 1 0.000382977 0.001129166 -0.000143933 16 1 0.000327812 0.001294112 0.000545654 ------------------------------------------------------------------- Cartesian Forces: Max 0.028977755 RMS 0.009378010 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626963 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39667 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114016 1.343412 0.428768 2 1 0 0.146698 2.439046 0.338035 3 1 0 0.163427 1.115758 1.512241 4 6 0 1.238542 0.670975 -0.305853 5 1 0 1.933808 1.282735 -0.864335 6 6 0 1.239413 -0.669505 -0.305775 7 1 0 1.935472 -1.280435 -0.864174 8 6 0 0.115677 -1.343258 0.428836 9 1 0 0.164649 -1.115405 1.512283 10 1 0 0.149693 -2.438857 0.338234 11 6 0 -1.251720 0.772899 -0.146008 12 1 0 -1.387946 1.161869 -1.168918 13 1 0 -2.082579 1.168232 0.458947 14 6 0 -1.250672 -0.774410 -0.146260 15 1 0 -2.081211 -1.171086 0.458245 16 1 0 -1.385963 -1.163216 -1.169355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099870 0.000000 3 H 1.108235 1.769218 0.000000 4 C 1.502131 2.175498 2.158512 0.000000 5 H 2.233257 2.444691 2.968206 1.081456 0.000000 6 C 2.420311 3.357322 2.765880 1.340480 2.146023 7 H 3.445864 4.298786 3.811724 2.146028 2.563171 8 C 2.686670 3.783521 2.687528 2.420274 3.445828 9 H 2.687444 3.743435 2.231164 2.765867 3.811733 10 H 3.783521 4.877904 3.743497 3.357305 4.298777 11 C 1.587793 2.228434 2.206804 2.497467 3.305074 12 H 2.200329 2.501444 3.097983 2.807899 3.337879 13 H 2.203776 2.568903 2.481275 3.444129 4.230313 14 C 2.584222 3.537441 2.884968 2.882845 3.858548 15 H 3.338052 4.243947 3.373272 3.872698 4.887825 16 H 3.329733 4.194946 3.845165 3.316311 4.134803 6 7 8 9 10 6 C 0.000000 7 H 1.081455 0.000000 8 C 1.502125 2.233266 0.000000 9 H 2.158536 2.968265 1.108229 0.000000 10 H 2.175510 2.444735 1.099865 1.769220 0.000000 11 C 2.883019 3.858774 2.584248 2.884740 3.537489 12 H 3.316921 4.135557 3.330069 3.845174 4.195363 13 H 3.872687 4.887879 3.337786 3.372618 4.243666 14 C 2.497393 3.304993 1.587839 2.206848 2.228484 15 H 3.444104 4.230188 2.203820 2.481528 2.568770 16 H 2.807512 3.337485 2.200353 3.098043 2.501664 11 12 13 14 15 11 C 0.000000 12 H 1.102814 0.000000 13 H 1.101175 1.769886 0.000000 14 C 1.547310 2.194048 2.198227 0.000000 15 H 2.198239 2.927619 2.339318 1.101169 0.000000 16 H 2.194038 2.325086 2.927848 1.102814 1.769891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738232 4.5251939 2.7019181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576787213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399999350179E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-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 -0.015853479 -0.002840191 -0.010320832 2 1 -0.001220624 -0.000111475 -0.001343643 3 1 0.000228251 0.001030244 -0.000537631 4 6 -0.002308316 -0.000274082 -0.000579736 5 1 0.001212743 0.000488956 0.002650153 6 6 -0.002312078 0.000275507 -0.000580686 7 1 0.001212812 -0.000487021 0.002650310 8 6 -0.015873016 0.002827326 -0.010331617 9 1 0.000228987 -0.001030238 -0.000537909 10 1 -0.001221528 0.000110309 -0.001344648 11 6 0.017363119 0.001130329 0.009670663 12 1 0.000233852 -0.000994200 0.000391857 13 1 0.000352776 -0.000800547 0.000067917 14 6 0.017372231 -0.001118643 0.009683440 15 1 0.000351923 0.000801630 0.000069133 16 1 0.000232346 0.000992096 0.000393227 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372231 RMS 0.005715513 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005017251 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65762 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100949 1.342981 0.418353 2 1 0 0.132534 2.439584 0.318056 3 1 0 0.166380 1.131879 1.506275 4 6 0 1.236295 0.670705 -0.305671 5 1 0 1.951159 1.288335 -0.831439 6 6 0 1.237161 -0.669232 -0.305594 7 1 0 1.952821 -1.286008 -0.831278 8 6 0 0.102594 -1.342836 0.418412 9 1 0 0.167616 -1.131526 1.506314 10 1 0 0.135522 -2.439408 0.318242 11 6 0 -1.237355 0.772890 -0.136959 12 1 0 -1.386549 1.150375 -1.164703 13 1 0 -2.078709 1.159667 0.461854 14 6 0 -1.236303 -0.774393 -0.137199 15 1 0 -2.077352 -1.162510 0.461169 16 1 0 -1.384587 -1.151750 -1.165124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101633 0.000000 3 H 1.110143 1.767230 0.000000 4 C 1.505050 2.176295 2.154193 0.000000 5 H 2.233438 2.440105 2.945305 1.081170 0.000000 6 C 2.421586 3.357660 2.770098 1.339938 2.149040 7 H 3.450013 4.302842 3.808110 2.149046 2.574343 8 C 2.685817 3.783869 2.704021 2.421554 3.449982 9 H 2.703939 3.763776 2.263405 2.770091 3.808129 10 H 3.783872 4.878993 3.763837 3.357644 4.302833 11 C 1.557059 2.204881 2.190791 2.481502 3.303726 12 H 2.180783 2.483595 3.089669 2.801309 3.357140 13 H 2.187785 2.558995 2.476290 3.437649 4.234264 14 C 2.565181 3.522870 2.881388 2.868873 3.859628 15 H 3.320288 4.228375 3.375026 3.863803 4.889414 16 H 3.307250 4.171230 3.841462 3.305908 4.146391 6 7 8 9 10 6 C 0.000000 7 H 1.081168 0.000000 8 C 1.505048 2.233449 0.000000 9 H 2.154218 2.945362 1.110140 0.000000 10 H 2.176305 2.440144 1.101630 1.767230 0.000000 11 C 2.869039 3.859839 2.565189 2.881161 3.522905 12 H 3.306492 4.147110 3.307552 3.841462 4.171615 13 H 3.863786 4.889453 3.320014 3.374379 4.228095 14 C 2.481419 3.303635 1.557073 2.190814 2.204905 15 H 3.437622 4.234142 2.187809 2.476523 2.558848 16 H 2.800925 3.356750 2.180782 3.089713 2.483781 11 12 13 14 15 11 C 0.000000 12 H 1.104994 0.000000 13 H 1.102747 1.767727 0.000000 14 C 1.547283 2.187023 2.192967 0.000000 15 H 2.192971 2.910344 2.322178 1.102743 0.000000 16 H 2.187016 2.302126 2.910586 1.104996 1.767729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973700 4.5841168 2.7155646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562473572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165377718756E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.004767524 0.001785243 -0.005690598 2 1 -0.000623204 0.000132030 -0.001187197 3 1 0.000158052 0.001036762 -0.000374598 4 6 -0.000903391 0.000047462 0.000585748 5 1 0.000730988 0.000038081 0.001785132 6 6 -0.000907114 -0.000044736 0.000584644 7 1 0.000730455 -0.000036895 0.001785088 8 6 -0.004771349 -0.001788661 -0.005694349 9 1 0.000159044 -0.001036754 -0.000374723 10 1 -0.000623244 -0.000132727 -0.001187779 11 6 0.005260669 -0.000923936 0.004418803 12 1 -0.000044028 -0.000541246 0.000227928 13 1 0.000194168 -0.000367909 0.000234061 14 6 0.005258272 0.000925148 0.004424175 15 1 0.000193601 0.000368431 0.000235011 16 1 -0.000045397 0.000539708 0.000228653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694349 RMS 0.002188304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014486979 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 = 3.91554 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095427 1.351066 0.405992 2 1 0 0.121464 2.446589 0.281256 3 1 0 0.170533 1.165589 1.498669 4 6 0 1.236051 0.670581 -0.301913 5 1 0 1.973949 1.288631 -0.794876 6 6 0 1.236907 -0.669099 -0.301839 7 1 0 1.975594 -1.286268 -0.794721 8 6 0 0.097073 -1.350925 0.406046 9 1 0 0.171805 -1.165234 1.498709 10 1 0 0.124463 -2.446428 0.281431 11 6 0 -1.232575 0.771144 -0.129001 12 1 0 -1.394000 1.140832 -1.159216 13 1 0 -2.075260 1.154086 0.471858 14 6 0 -1.231533 -0.772652 -0.129231 15 1 0 -2.073918 -1.156916 0.471199 16 1 0 -1.392076 -1.142248 -1.159620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102909 0.000000 3 H 1.110849 1.767898 0.000000 4 C 1.505062 2.176372 2.149990 0.000000 5 H 2.230432 2.435287 2.920239 1.081431 0.000000 6 C 2.425916 3.360317 2.782996 1.339681 2.149192 7 H 3.454312 4.304620 3.811756 2.149196 2.574900 8 C 2.701992 3.799643 2.744461 2.425894 3.454292 9 H 2.744381 3.811822 2.330823 2.782997 3.811785 10 H 3.799647 4.893018 3.811883 3.360307 4.304614 11 C 1.544705 2.192908 2.184859 2.476716 3.315565 12 H 2.170822 2.465074 3.084271 2.805935 3.390820 13 H 2.180601 2.555874 2.469425 3.434716 4.244856 14 C 2.560754 3.516051 2.893549 2.863862 3.868731 15 H 3.316667 4.223864 3.389290 3.859189 4.895801 16 H 3.298548 4.152912 3.851540 3.305913 4.168013 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 C 1.505061 2.230440 0.000000 9 H 2.150015 2.920295 1.110846 0.000000 10 H 2.176381 2.435315 1.102907 1.767898 0.000000 11 C 2.864003 3.868912 2.560746 2.893317 3.516074 12 H 3.306451 4.168674 3.298818 3.851526 4.153267 13 H 3.859153 4.895812 3.316390 3.388653 4.223593 14 C 2.476633 3.315470 1.544706 2.184873 2.192919 15 H 3.434693 4.244742 2.180617 2.469640 2.555726 16 H 2.805568 3.390442 2.170811 3.084310 2.465239 11 12 13 14 15 11 C 0.000000 12 H 1.106377 0.000000 13 H 1.103537 1.767680 0.000000 14 C 1.543796 2.179148 2.187579 0.000000 15 H 2.187582 2.898308 2.311002 1.103534 0.000000 16 H 2.179148 2.283081 2.898553 1.106380 1.767681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963469 4.6134543 2.7083371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163672358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000491 0.000000 0.000343 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586653211798E-03 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000439927 0.003138180 -0.003414582 2 1 -0.000154812 0.000054933 -0.000940144 3 1 0.000068165 0.000932795 -0.000337026 4 6 0.000620598 0.000148538 0.001531883 5 1 0.000259906 -0.000239676 0.000835399 6 6 0.000618260 -0.000145255 0.001530609 7 1 0.000259298 0.000240133 0.000835065 8 6 -0.000437086 -0.003138726 -0.003415319 9 1 0.000069315 -0.000932781 -0.000337068 10 1 -0.000154578 -0.000055156 -0.000940329 11 6 -0.000126835 -0.000307359 0.001842552 12 1 -0.000301236 -0.000150159 0.000177726 13 1 0.000076064 -0.000070113 0.000303885 14 6 -0.000130722 0.000304999 0.001844775 15 1 0.000075757 0.000070435 0.000304517 16 1 -0.000302167 0.000149212 0.000178058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415319 RMS 0.001135301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029663147 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 = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16591 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094203 1.361870 0.393554 2 1 0 0.117085 2.454561 0.240576 3 1 0 0.172659 1.203976 1.490306 4 6 0 1.238861 0.670469 -0.295302 5 1 0 1.991511 1.284699 -0.770778 6 6 0 1.239710 -0.668977 -0.295234 7 1 0 1.993139 -1.282306 -0.770636 8 6 0 0.095860 -1.361732 0.393605 9 1 0 0.173980 -1.203619 1.490346 10 1 0 0.120100 -2.454409 0.240746 11 6 0 -1.234375 0.770638 -0.122867 12 1 0 -1.409740 1.136871 -1.152486 13 1 0 -2.072234 1.151941 0.486425 14 6 0 -1.233345 -0.772154 -0.123089 15 1 0 -2.070906 -1.154757 0.485794 16 1 0 -1.407851 -1.138327 -1.152879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103585 0.000000 3 H 1.110833 1.768863 0.000000 4 C 1.504261 2.174519 2.147047 0.000000 5 H 2.227421 2.429998 2.902971 1.081590 0.000000 6 C 2.431246 3.362124 2.799054 1.339447 2.146671 7 H 3.457306 4.301896 3.821990 2.146674 2.567005 8 C 2.723602 3.819419 2.791327 2.431231 3.457293 9 H 2.791245 3.866192 2.407595 2.799057 3.822019 10 H 3.819425 4.908971 3.866256 3.362118 4.301893 11 C 1.543167 2.189550 2.183999 2.481263 3.330224 12 H 2.168573 2.451147 3.081044 2.822655 3.425794 13 H 2.178565 2.559371 2.459681 3.436025 4.255845 14 C 2.565807 3.516761 2.912899 2.867512 3.879413 15 H 3.321087 4.227838 3.406794 3.859550 4.902362 16 H 3.301304 4.144393 3.869214 3.318474 4.191982 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504261 2.227427 0.000000 9 H 2.147072 2.903028 1.110830 0.000000 10 H 2.174527 2.430019 1.103584 1.768864 0.000000 11 C 2.867630 3.879566 2.565788 2.912664 3.516781 12 H 3.318969 4.192590 3.301552 3.869189 4.144731 13 H 3.859497 4.902349 3.320813 3.406170 4.227582 14 C 2.481186 3.330131 1.543166 2.184009 2.189559 15 H 3.436010 4.255742 2.178580 2.459882 2.559228 16 H 2.822308 3.425430 2.168563 3.081085 2.451304 11 12 13 14 15 11 C 0.000000 12 H 1.106795 0.000000 13 H 1.103919 1.767811 0.000000 14 C 1.542793 2.176040 2.185723 0.000000 15 H 2.185727 2.893556 2.306699 1.103917 0.000000 16 H 2.176044 2.275200 2.893795 1.106797 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809596 4.6164650 2.6886804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092939008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000105 0.000000 -0.000153 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139044656891E-03 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.000193482 0.002407775 -0.002748557 2 1 -0.000065593 -0.000061962 -0.000736535 3 1 0.000013259 0.000741641 -0.000326773 4 6 0.000770708 0.000064655 0.001578234 5 1 0.000217361 -0.000129263 0.000456929 6 6 0.000769383 -0.000062363 0.001576856 7 1 0.000217048 0.000129604 0.000456594 8 6 -0.000190810 -0.002408148 -0.002749160 9 1 0.000014286 -0.000741646 -0.000326778 10 1 -0.000065555 0.000061835 -0.000736632 11 6 -0.000514017 0.000001250 0.001320818 12 1 -0.000315110 -0.000065135 0.000180418 13 1 0.000087292 -0.000042430 0.000275353 14 6 -0.000516197 -0.000002995 0.001322663 15 1 0.000087162 0.000042755 0.000275840 16 1 -0.000315733 0.000064426 0.000180729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749160 RMS 0.000917227 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 = 0.025184370 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 = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42655 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093211 1.372140 0.380512 2 1 0 0.113819 2.461065 0.198975 3 1 0 0.173665 1.242521 1.480843 4 6 0 1.242681 0.670322 -0.287853 5 1 0 2.007749 1.280822 -0.749239 6 6 0 1.243525 -0.668821 -0.287792 7 1 0 2.009361 -1.278403 -0.749113 8 6 0 0.094881 -1.372004 0.380559 9 1 0 0.175040 -1.242163 1.480883 10 1 0 0.116849 -2.460920 0.199141 11 6 0 -1.237123 0.770440 -0.116840 12 1 0 -1.428368 1.134276 -1.144720 13 1 0 -2.068540 1.149905 0.503022 14 6 0 -1.236102 -0.771963 -0.117054 15 1 0 -2.067221 -1.152706 0.502421 16 1 0 -1.426511 -1.135772 -1.145101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104146 0.000000 3 H 1.110857 1.769637 0.000000 4 C 1.503510 2.172117 2.144410 0.000000 5 H 2.224889 2.424676 2.887662 1.082088 0.000000 6 C 2.436262 3.362940 2.815297 1.339144 2.144313 7 H 3.460211 4.298322 3.833737 2.144315 2.559225 8 C 2.744144 3.837414 2.837705 2.436251 3.460201 9 H 2.837621 3.919302 2.484684 2.815295 3.833760 10 H 3.837422 4.921986 3.919370 3.362937 4.298321 11 C 1.542463 2.187006 2.183065 2.487709 3.345087 12 H 2.167514 2.438078 3.077630 2.843234 3.461905 13 H 2.176595 2.564035 2.447896 3.437975 4.266313 14 C 2.571347 3.517759 2.932382 2.872930 3.890521 15 H 3.325233 4.231826 3.422863 3.860495 4.908573 16 H 3.305552 4.137196 3.887470 3.334882 4.217911 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503510 2.224894 0.000000 9 H 2.144433 2.887721 1.110854 0.000000 10 H 2.172124 2.424693 1.104144 1.769638 0.000000 11 C 2.873032 3.890653 2.571324 2.932149 3.517780 12 H 3.335341 4.218472 3.305783 3.887438 4.137523 13 H 3.860431 4.908543 3.324968 3.422258 4.231586 14 C 2.487637 3.344997 1.542460 2.183074 2.187014 15 H 3.437968 4.266223 2.176609 2.448086 2.563897 16 H 2.842906 3.461555 2.167505 3.077674 2.438229 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104300 1.767801 0.000000 14 C 1.542404 2.174123 2.184267 0.000000 15 H 2.184271 2.889895 2.302611 1.104298 0.000000 16 H 2.174128 2.270049 2.890126 1.107020 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664603 4.6144261 2.6679179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855873215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716337206228E-03 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.000136901 0.001725838 -0.002147209 2 1 -0.000045089 -0.000124277 -0.000555068 3 1 -0.000000476 0.000566312 -0.000314960 4 6 0.000644699 0.000060859 0.001280271 5 1 0.000156183 -0.000088161 0.000344682 6 6 0.000644002 -0.000059355 0.001279087 7 1 0.000156006 0.000088385 0.000344412 8 6 -0.000134765 -0.001726139 -0.002147692 9 1 0.000000360 -0.000566336 -0.000314958 10 1 -0.000045186 0.000124177 -0.000555141 11 6 -0.000454066 0.000026825 0.001007597 12 1 -0.000255551 -0.000046606 0.000171108 13 1 0.000091086 -0.000038007 0.000213522 14 6 -0.000455370 -0.000027919 0.001009068 15 1 0.000091060 0.000038313 0.000213886 16 1 -0.000255995 0.000046092 0.000171395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147692 RMS 0.000705289 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 = 0.033031993 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68783 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092223 1.381738 0.367209 2 1 0 0.110711 2.466129 0.157339 3 1 0 0.174410 1.280600 1.470463 4 6 0 1.246751 0.670165 -0.280222 5 1 0 2.023656 1.277280 -0.727332 6 6 0 1.247591 -0.668655 -0.280168 7 1 0 2.025255 -1.274836 -0.727222 8 6 0 0.093906 -1.381603 0.367254 9 1 0 0.175840 -1.280241 1.470504 10 1 0 0.113752 -2.465992 0.157501 11 6 0 -1.240064 0.770240 -0.110786 12 1 0 -1.447755 1.132024 -1.136378 13 1 0 -2.064388 1.147868 0.520230 14 6 0 -1.239051 -0.771768 -0.110991 15 1 0 -2.063076 -1.150652 0.519658 16 1 0 -1.445926 -1.133560 -1.136747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.110925 1.770263 0.000000 4 C 1.502810 2.169685 2.141832 0.000000 5 H 2.222468 2.419786 2.872286 1.082625 0.000000 6 C 2.440918 3.363150 2.831258 1.338821 2.142171 7 H 3.462914 4.294502 3.845218 2.142173 2.552116 8 C 2.763342 3.853491 2.882859 2.440908 3.462905 9 H 2.882773 3.970382 2.560841 2.831250 3.845233 10 H 3.853500 4.932122 3.970453 3.363149 4.294502 11 C 1.541882 2.184611 2.182098 2.494589 3.359924 12 H 2.166717 2.425356 3.073941 2.864730 3.498444 13 H 2.174645 2.569155 2.435729 3.439850 4.276127 14 C 2.576539 3.518215 2.951454 2.878719 3.901760 15 H 3.328897 4.235296 3.438221 3.861366 4.914389 16 H 3.309760 4.129835 3.905278 3.352249 4.244734 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502810 2.222473 0.000000 9 H 2.141854 2.872345 1.110922 0.000000 10 H 2.169692 2.419800 1.104667 1.770265 0.000000 11 C 2.878808 3.901876 2.576514 2.951226 3.518237 12 H 3.352675 4.245254 3.309977 3.905242 4.130151 13 H 3.861294 4.914347 3.328642 3.437638 4.235073 14 C 2.494522 3.359838 1.541879 2.182105 2.184618 15 H 3.439849 4.276048 2.174658 2.435908 2.569019 16 H 2.864419 3.498110 2.166708 3.073987 2.425499 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104669 1.767721 0.000000 14 C 1.542008 2.172418 2.182801 0.000000 15 H 2.182804 2.886466 2.298521 1.104667 0.000000 16 H 2.172424 2.265585 2.886690 1.107189 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536987 4.6108743 2.6477474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650097641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000072 0.000000 -0.000202 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115175750861E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091962 0.001208481 -0.001581350 2 1 -0.000031311 -0.000160853 -0.000394781 3 1 -0.000005742 0.000417874 -0.000293885 4 6 0.000468218 0.000068714 0.000958704 5 1 0.000090720 -0.000069813 0.000268498 6 6 0.000467886 -0.000067731 0.000957850 7 1 0.000090619 0.000069932 0.000268300 8 6 -0.000090410 -0.001208713 -0.001581699 9 1 -0.000005110 -0.000417913 -0.000293886 10 1 -0.000031487 0.000160786 -0.000394844 11 6 -0.000329883 0.000038690 0.000743087 12 1 -0.000184990 -0.000036559 0.000150275 13 1 0.000084688 -0.000030961 0.000149399 14 6 -0.000330659 -0.000039368 0.000744162 15 1 0.000084722 0.000031223 0.000149641 16 1 -0.000185299 0.000036211 0.000150528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581699 RMS 0.000516134 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 = 0.045058035 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94916 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091241 1.390911 0.353764 2 1 0 0.107703 2.469994 0.115600 3 1 0 0.175058 1.318642 1.459262 4 6 0 1.250787 0.670004 -0.272498 5 1 0 2.039111 1.273953 -0.704940 6 6 0 1.251623 -0.668487 -0.272451 7 1 0 2.040700 -1.271484 -0.704845 8 6 0 0.092936 -1.390779 0.353806 9 1 0 0.176544 -1.318283 1.459303 10 1 0 0.110752 -2.469865 0.115758 11 6 0 -1.242965 0.770039 -0.104691 12 1 0 -1.467228 1.129894 -1.127639 13 1 0 -2.059848 1.145882 0.537579 14 6 0 -1.241958 -0.771572 -0.104887 15 1 0 -2.058543 -1.148650 0.537036 16 1 0 -1.465427 -1.131468 -1.127996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105175 0.000000 3 H 1.111024 1.770756 0.000000 4 C 1.502151 2.167308 2.139373 0.000000 5 H 2.220074 2.415396 2.856652 1.083150 0.000000 6 C 2.445353 3.362915 2.847192 1.338491 2.140153 7 H 3.465457 4.290486 3.856518 2.140155 2.545438 8 C 2.781691 3.868143 2.927412 2.445343 3.465449 9 H 2.927325 4.020114 2.636926 2.847177 3.856525 10 H 3.868154 4.939860 4.020189 3.362915 4.290487 11 C 1.541353 2.182356 2.181216 2.501392 3.374352 12 H 2.165990 2.412865 3.069982 2.886238 3.534663 13 H 2.172789 2.574804 2.423665 3.441364 4.285058 14 C 2.581495 3.518231 2.970436 2.884443 3.912754 15 H 3.332346 4.238492 3.453549 3.861931 4.919581 16 H 3.313793 4.122111 3.922771 3.369717 4.271629 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220080 0.000000 9 H 2.139393 2.856711 1.111022 0.000000 10 H 2.167315 2.415409 1.105174 1.770757 0.000000 11 C 2.884522 3.912858 2.581470 2.970215 3.518256 12 H 3.370115 4.272111 3.313999 3.922733 4.122418 13 H 3.861855 4.919529 3.332102 3.452990 4.238286 14 C 2.501329 3.374270 1.541350 2.181222 2.182362 15 H 3.441370 4.284991 2.172801 2.423833 2.574670 16 H 2.885943 3.534344 2.165982 3.070031 2.413001 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105019 1.767599 0.000000 14 C 1.541612 2.170794 2.181362 0.000000 15 H 2.181364 2.883151 2.294533 1.105018 0.000000 16 H 2.170800 2.261363 2.883366 1.107347 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416654 4.6071066 2.6283678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489152486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146086055173E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-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 -0.000050233 0.000807536 -0.001061298 2 1 -0.000019624 -0.000186985 -0.000252891 3 1 -0.000009688 0.000290263 -0.000272676 4 6 0.000290089 0.000077648 0.000666054 5 1 0.000031629 -0.000056907 0.000196981 6 6 0.000289969 -0.000077046 0.000665541 7 1 0.000031573 0.000056937 0.000196852 8 6 -0.000049218 -0.000807683 -0.001061523 9 1 -0.000009247 -0.000290311 -0.000272685 10 1 -0.000019853 0.000186955 -0.000252942 11 6 -0.000199468 0.000050294 0.000506792 12 1 -0.000117837 -0.000028838 0.000126450 13 1 0.000074886 -0.000024237 0.000090538 14 6 -0.000199891 -0.000050705 0.000507477 15 1 0.000074949 0.000024445 0.000090671 16 1 -0.000118036 0.000028633 0.000126659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061523 RMS 0.000351218 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 = 0.066072981 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21050 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090277 1.399836 0.340243 2 1 0 0.104807 2.472789 0.073659 3 1 0 0.175628 1.356982 1.447266 4 6 0 1.254633 0.669843 -0.264687 5 1 0 2.053906 1.270754 -0.682295 6 6 0 1.255467 -0.668319 -0.264646 7 1 0 2.055486 -1.268263 -0.682213 8 6 0 0.091985 -1.399706 0.340282 9 1 0 0.177170 -1.356625 1.447307 10 1 0 0.107863 -2.472668 0.073813 11 6 0 -1.245694 0.769852 -0.098567 12 1 0 -1.486491 1.127817 -1.118588 13 1 0 -2.054928 1.143940 0.554880 14 6 0 -1.244693 -0.771389 -0.098755 15 1 0 -2.053629 -1.146692 0.554362 16 1 0 -1.484714 -1.129426 -1.118935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105670 0.000000 3 H 1.111135 1.771111 0.000000 4 C 1.501517 2.164993 2.137099 0.000000 5 H 2.217675 2.411502 2.840844 1.083664 0.000000 6 C 2.449658 3.362295 2.863309 1.338162 2.138210 7 H 3.467883 4.286253 3.867875 2.138211 2.539018 8 C 2.799543 3.881685 2.971824 2.449647 3.467875 9 H 2.971737 4.068975 2.713607 2.863288 3.867876 10 H 3.881698 4.945458 4.069052 3.362297 4.286256 11 C 1.540862 2.180255 2.180477 2.507835 3.388068 12 H 2.165266 2.400549 3.065740 2.907344 3.570041 13 H 2.171050 2.581060 2.411871 3.442333 4.292925 14 C 2.586326 3.517892 2.989557 2.889864 3.923216 15 H 3.335714 4.241529 3.469185 3.862025 4.923942 16 H 3.317674 4.113978 3.940095 3.386906 4.298064 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217681 0.000000 9 H 2.137118 2.840904 1.111133 0.000000 10 H 2.165000 2.411515 1.105669 1.771113 0.000000 11 C 2.889936 3.923308 2.586302 2.989343 3.517921 12 H 3.387279 4.298515 3.317870 3.940056 4.114277 13 H 3.861946 4.923884 3.335480 3.468647 4.241338 14 C 2.507776 3.387992 1.540858 2.180483 2.180261 15 H 3.442344 4.292869 2.171061 2.412030 2.580927 16 H 2.907064 3.569737 2.165259 3.065791 2.400676 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105348 1.767449 0.000000 14 C 1.541241 2.169218 2.179955 0.000000 15 H 2.179957 2.879895 2.290633 1.105347 0.000000 16 H 2.169225 2.257244 2.880103 1.107505 1.767451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296397 4.6038725 2.6098380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374731673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165878002852E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=4.96D-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=9.44D-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 -0.000013926 0.000482068 -0.000596516 2 1 -0.000009770 -0.000206460 -0.000126702 3 1 -0.000013078 0.000177041 -0.000252946 4 6 0.000134795 0.000085811 0.000405543 5 1 -0.000016820 -0.000045915 0.000130914 6 6 0.000134800 -0.000085511 0.000405298 7 1 -0.000016847 0.000045874 0.000130844 8 6 -0.000013361 -0.000482122 -0.000596616 9 1 -0.000012811 -0.000177088 -0.000252957 10 1 -0.000010035 0.000206456 -0.000126737 11 6 -0.000086433 0.000060491 0.000297921 12 1 -0.000058588 -0.000022334 0.000102727 13 1 0.000063648 -0.000018363 0.000039034 14 6 -0.000086597 -0.000060709 0.000298237 15 1 0.000063716 0.000018514 0.000039074 16 1 -0.000058693 0.000022245 0.000102882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596616 RMS 0.000211404 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 = 0.109282700 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47184 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089338 1.408566 0.326666 2 1 0 0.102034 2.474535 0.031506 3 1 0 0.176114 1.395694 1.434446 4 6 0 1.258243 0.669683 -0.256787 5 1 0 2.067984 1.267653 -0.659499 6 6 0 1.259076 -0.668154 -0.256750 7 1 0 2.069556 -1.265142 -0.659426 8 6 0 0.091057 -1.408438 0.326705 9 1 0 0.177710 -1.395335 1.434489 10 1 0 0.105095 -2.474421 0.031659 11 6 0 -1.248211 0.769682 -0.092417 12 1 0 -1.505453 1.125776 -1.109248 13 1 0 -2.049628 1.142032 0.572086 14 6 0 -1.247213 -0.771223 -0.092601 15 1 0 -2.048336 -1.144772 0.571582 16 1 0 -1.503691 -1.127415 -1.109592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111247 1.771334 0.000000 4 C 1.500902 2.162735 2.135033 0.000000 5 H 2.215270 2.408113 2.824920 1.084170 0.000000 6 C 2.453859 3.361299 2.879656 1.337837 2.136325 7 H 3.470210 4.281788 3.879364 2.136327 2.532795 8 C 2.817005 3.894194 3.016203 2.453849 3.470202 9 H 3.016114 4.117036 2.791030 2.879630 3.879359 10 H 3.894209 4.948957 4.117116 3.361301 4.281793 11 C 1.540403 2.178312 2.179886 2.513828 3.400986 12 H 2.164527 2.388407 3.061193 2.927922 3.604421 13 H 2.169434 2.587942 2.400403 3.442696 4.299687 14 C 2.591068 3.517217 3.008864 2.894906 3.933055 15 H 3.339036 4.244427 3.485208 3.861594 4.927417 16 H 3.321412 4.105424 3.957266 3.403693 4.323864 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215276 0.000000 9 H 2.135049 2.824981 1.111245 0.000000 10 H 2.162742 2.408124 1.106150 1.771336 0.000000 11 C 2.894972 3.933140 2.591045 3.008653 3.517249 12 H 3.404050 4.324294 3.321603 3.957226 4.105722 13 H 3.861510 4.927351 3.338809 3.484681 4.244246 14 C 2.513773 3.400913 1.540399 2.179891 2.178317 15 H 3.442712 4.299640 2.169444 2.400556 2.587807 16 H 2.927651 3.604125 2.164520 3.061248 2.388529 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105657 1.767279 0.000000 14 C 1.540905 2.167687 2.178583 0.000000 15 H 2.178584 2.876682 2.286804 1.105656 0.000000 16 H 2.167693 2.253192 2.876887 1.107666 1.767282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174114 4.6014090 2.5921649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307497344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175972400291E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-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 0.000016414 0.000211111 -0.000189683 2 1 -0.000001647 -0.000219777 -0.000014948 3 1 -0.000015922 0.000075105 -0.000233876 4 6 0.000010966 0.000093057 0.000175349 5 1 -0.000055180 -0.000036475 0.000072168 6 6 0.000011061 -0.000092993 0.000175309 7 1 -0.000055196 0.000036383 0.000072141 8 6 0.000016622 -0.000211068 -0.000189671 9 1 -0.000015803 -0.000075142 -0.000233851 10 1 -0.000001930 0.000219759 -0.000014966 11 6 0.000001559 0.000068607 0.000115550 12 1 -0.000008285 -0.000016725 0.000080527 13 1 0.000052016 -0.000013368 -0.000005069 14 6 0.000001599 -0.000068651 0.000115523 15 1 0.000052043 0.000013454 -0.000005086 16 1 -0.000008317 0.000016723 0.000080583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233876 RMS 0.000105441 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 = 0.228363213 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73321 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369322 1.415325 0.518417 2 1 0 0.242742 2.483961 0.408494 3 1 0 0.022761 1.036178 1.475148 4 6 0 1.231604 0.712147 -0.278502 5 1 0 1.813899 1.221247 -1.046497 6 6 0 1.232543 -0.710710 -0.278414 7 1 0 1.815521 -1.219142 -1.046333 8 6 0 0.371120 -1.414863 0.518558 9 1 0 0.024330 -1.036037 1.475339 10 1 0 0.245934 -2.483678 0.408839 11 6 0 -1.499721 0.682699 -0.256165 12 1 0 -1.310380 1.245327 -1.162791 13 1 0 -2.000413 1.248238 0.520158 14 6 0 -1.498833 -0.684479 -0.256498 15 1 0 -1.999292 -1.251102 0.519172 16 1 0 -1.308322 -1.246397 -1.163321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081705 0.000000 3 H 1.085905 1.811689 0.000000 4 C 1.368601 2.142227 2.154433 0.000000 5 H 2.138557 2.485957 3.098567 1.089986 0.000000 6 C 2.429015 3.414303 2.755026 1.422857 2.158792 7 H 3.388267 4.278215 3.828619 2.158796 2.440389 8 C 2.830189 3.902489 2.654058 2.428972 3.388227 9 H 2.654034 3.684595 2.072215 2.754925 3.828517 10 H 3.902494 4.967640 3.684590 3.414275 4.278199 11 C 2.151753 2.592777 2.332454 2.731575 3.448875 12 H 2.382595 2.532851 2.963061 2.743707 3.126535 13 H 2.375619 2.563439 2.247267 3.372118 4.123605 14 C 2.915420 3.676181 2.876544 3.066974 3.902574 15 H 3.566534 4.357712 3.199099 3.863847 4.806688 16 H 3.567561 4.334970 3.734092 3.327163 3.981353 6 7 8 9 10 6 C 0.000000 7 H 1.089985 0.000000 8 C 1.368592 2.138570 0.000000 9 H 2.154360 3.098503 1.085912 0.000000 10 H 2.142226 2.485997 1.081700 1.811683 0.000000 11 C 3.067140 3.902844 2.915477 2.876611 3.676341 12 H 3.327861 3.982264 3.568052 3.734408 4.335622 13 H 3.863573 4.806580 3.565990 3.198417 4.357254 14 C 2.731589 3.448861 2.151952 2.332997 2.593067 15 H 3.372376 4.123666 2.376063 2.248457 2.563680 16 H 2.743358 3.126151 2.382776 2.963569 2.533429 11 12 13 14 15 11 C 0.000000 12 H 1.083685 0.000000 13 H 1.083146 1.818921 0.000000 14 C 1.367178 2.140336 2.142469 0.000000 15 H 2.142499 3.088002 2.499340 1.083136 0.000000 16 H 2.140321 2.491725 3.088089 1.083685 1.818858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835114 3.8275518 2.4374004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9270895126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000878 0.000000 -0.002911 Rot= 0.999999 -0.000001 0.001447 -0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877605515 A.U. after 17 cycles NFock= 16 Conv=0.72D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.68D-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=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-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 0.010117547 0.003794551 0.003798242 2 1 0.000439654 0.000215737 0.000282027 3 1 -0.000453445 -0.000054756 -0.000597391 4 6 -0.000176441 0.002561015 0.000645609 5 1 -0.000227454 -0.000159980 -0.000285251 6 6 -0.000179454 -0.002550384 0.000634324 7 1 -0.000230051 0.000159558 -0.000287012 8 6 0.010124972 -0.003787225 0.003820452 9 1 -0.000480689 0.000054604 -0.000611558 10 1 0.000430173 -0.000213646 0.000276393 11 6 -0.010452466 -0.002487930 -0.004160167 12 1 0.000349724 0.000017973 0.000292053 13 1 0.000407481 0.000016381 0.000027954 14 6 -0.010449021 0.002467880 -0.004170649 15 1 0.000440345 -0.000016293 0.000047100 16 1 0.000339125 -0.000017485 0.000287875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452466 RMS 0.003369274 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 = 0.000022787 at pt 19 Maximum DWI gradient std dev = 0.035423140 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 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 0.386509 1.421411 0.524156 2 1 0 0.252307 2.488747 0.414198 3 1 0 0.013076 1.034345 1.467133 4 6 0 1.231024 0.716773 -0.277121 5 1 0 1.810164 1.218674 -1.052448 6 6 0 1.231952 -0.715327 -0.277037 7 1 0 1.811759 -1.216576 -1.052289 8 6 0 0.388311 -1.420931 0.524303 9 1 0 0.014317 -1.034197 1.467196 10 1 0 0.255424 -2.488441 0.414476 11 6 0 -1.517059 0.677631 -0.263043 12 1 0 -1.303742 1.247359 -1.159636 13 1 0 -1.994446 1.250270 0.522380 14 6 0 -1.516158 -0.679440 -0.263380 15 1 0 -1.992917 -1.253140 0.521653 16 1 0 -1.301833 -1.248433 -1.160192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081345 0.000000 3 H 1.085576 1.811404 0.000000 4 C 1.360796 2.139089 2.150969 0.000000 5 H 2.133912 2.488183 3.100289 1.090157 0.000000 6 C 2.433584 3.421052 2.754839 1.432099 2.162395 7 H 3.387549 4.279239 3.827452 2.162400 2.435250 8 C 2.842342 3.913591 2.656710 2.433561 3.387525 9 H 2.656663 3.684641 2.068542 2.754798 3.827415 10 H 3.913586 4.977189 3.684677 3.421037 4.279227 11 C 2.190083 2.620964 2.337106 2.748397 3.462124 12 H 2.392153 2.537575 2.946064 2.735944 3.115882 13 H 2.387098 2.567767 2.229198 3.365631 4.117784 14 C 2.941756 3.691069 2.875811 3.081656 3.910228 15 H 3.579790 4.365122 3.185989 3.861656 4.801155 16 H 3.579887 4.342875 3.720604 3.325238 3.972751 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 C 1.360791 2.133918 0.000000 9 H 2.150968 3.100301 1.085580 0.000000 10 H 2.139096 2.488216 1.081341 1.811403 0.000000 11 C 3.081816 3.910493 2.941821 2.875621 3.691171 12 H 3.325787 3.973517 3.580287 3.720621 4.343389 13 H 3.861643 4.801260 3.579504 3.185372 4.364805 14 C 2.748379 3.462069 2.190264 2.337328 2.621160 15 H 3.365551 4.117546 2.387134 2.229568 2.567586 16 H 2.735733 3.115624 2.392460 2.946407 2.538159 11 12 13 14 15 11 C 0.000000 12 H 1.083500 0.000000 13 H 1.082914 1.818312 0.000000 14 C 1.357071 2.135637 2.137746 0.000000 15 H 2.137771 3.090985 2.503410 1.082917 0.000000 16 H 2.135631 2.495792 3.090999 1.083494 1.818302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607893 3.7812261 2.4149622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316795737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000352 0.000000 -0.000121 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543448050 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.015327088 0.005902047 0.005796353 2 1 0.000835257 0.000404304 0.000504842 3 1 -0.000626645 -0.000049599 -0.000712109 4 6 -0.000036371 0.003466359 0.000848492 5 1 -0.000276576 -0.000219057 -0.000430989 6 6 -0.000037932 -0.003463711 0.000850064 7 1 -0.000276864 0.000218589 -0.000430426 8 6 0.015324311 -0.005881330 0.005796067 9 1 -0.000629397 0.000047501 -0.000716878 10 1 0.000835773 -0.000403036 0.000504122 11 6 -0.016026777 -0.003385177 -0.006370101 12 1 0.000381167 0.000084144 0.000284715 13 1 0.000420951 0.000091513 0.000077276 14 6 -0.016021697 0.003361551 -0.006363793 15 1 0.000429740 -0.000088852 0.000079046 16 1 0.000377973 -0.000085248 0.000283317 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026777 RMS 0.005112762 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 = 0.000017134 at pt 45 Maximum DWI gradient std dev = 0.020769226 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403474 1.427910 0.530400 2 1 0 0.264603 2.494387 0.421274 3 1 0 0.005297 1.033728 1.459916 4 6 0 1.231004 0.720551 -0.276159 5 1 0 1.807147 1.216097 -1.058054 6 6 0 1.231933 -0.719103 -0.276073 7 1 0 1.808739 -1.214004 -1.057887 8 6 0 0.405274 -1.427407 0.530543 9 1 0 0.006511 -1.033596 1.459962 10 1 0 0.267730 -2.494066 0.421546 11 6 0 -1.534785 0.673795 -0.270067 12 1 0 -1.299708 1.249140 -1.157385 13 1 0 -1.990715 1.252085 0.523686 14 6 0 -1.533879 -0.675629 -0.270400 15 1 0 -1.989122 -1.254947 0.522992 16 1 0 -1.297829 -1.250217 -1.157945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081003 0.000000 3 H 1.085322 1.810950 0.000000 4 C 1.354880 2.137016 2.148114 0.000000 5 H 2.130340 2.490358 3.101628 1.090352 0.000000 6 C 2.438525 3.427614 2.755125 1.439654 2.165031 7 H 3.387792 4.280705 3.826753 2.165036 2.430101 8 C 2.855318 3.925837 2.660997 2.438508 3.387772 9 H 2.660954 3.686753 2.067325 2.755092 3.826723 10 H 3.925834 4.988454 3.686790 3.427602 4.280693 11 C 2.228517 2.651472 2.343981 2.766192 3.476137 12 H 2.404456 2.547523 2.932525 2.731386 3.108618 13 H 2.400646 2.576870 2.215461 3.361808 4.114237 14 C 2.969763 3.709710 2.878360 3.097407 3.919372 15 H 3.594759 4.375743 3.177038 3.861405 4.797647 16 H 3.594065 4.353985 3.710491 3.325127 3.966554 6 7 8 9 10 6 C 0.000000 7 H 1.090351 0.000000 8 C 1.354877 2.130344 0.000000 9 H 2.148112 3.101635 1.085320 0.000000 10 H 2.137021 2.490380 1.081000 1.810944 0.000000 11 C 3.097569 3.919644 2.969825 2.878156 3.709816 12 H 3.325642 3.967294 3.594436 3.710471 4.354478 13 H 3.861432 4.797793 3.594508 3.176454 4.375460 14 C 2.766159 3.476072 2.228675 2.344162 2.651659 15 H 3.361671 4.113952 2.400610 2.215730 2.576642 16 H 2.731204 3.108390 2.404777 2.932860 2.548122 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082744 1.817553 0.000000 14 C 1.349424 2.132208 2.134327 0.000000 15 H 2.134341 3.093446 2.507033 1.082741 0.000000 16 H 2.132205 2.499357 3.093459 1.083332 1.817542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353919 3.7315639 2.3907648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976761139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000377 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580021760 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=5.27D-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=5.63D-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 0.017288231 0.007015924 0.006933535 2 1 0.001226777 0.000540024 0.000697099 3 1 -0.000500448 0.000057774 -0.000660959 4 6 0.000418149 0.003230336 0.000641814 5 1 -0.000230107 -0.000234720 -0.000448864 6 6 0.000418088 -0.003227647 0.000643209 7 1 -0.000230272 0.000234265 -0.000448360 8 6 0.017287412 -0.006992943 0.006930673 9 1 -0.000502171 -0.000058857 -0.000661877 10 1 0.001227565 -0.000538517 0.000696636 11 6 -0.018584550 -0.002855604 -0.007358029 12 1 0.000180763 0.000093715 0.000199707 13 1 0.000197824 0.000099660 -0.000005945 14 6 -0.018578154 0.002830020 -0.007354440 15 1 0.000202378 -0.000099216 -0.000003477 16 1 0.000178515 -0.000094213 0.000199279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584550 RMS 0.005837652 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 = 0.000010732 at pt 45 Maximum DWI gradient std dev = 0.011147777 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78352 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420174 1.434665 0.537005 2 1 0 0.280107 2.500850 0.429756 3 1 0 0.000198 1.034625 1.454020 4 6 0 1.231468 0.723545 -0.275545 5 1 0 1.805034 1.213604 -1.063070 6 6 0 1.232398 -0.722094 -0.275458 7 1 0 1.806626 -1.211516 -1.062897 8 6 0 0.421973 -1.434140 0.537146 9 1 0 0.001399 -1.034504 1.454060 10 1 0 0.283244 -2.500510 0.430023 11 6 0 -1.552783 0.671049 -0.277173 12 1 0 -1.298724 1.250633 -1.156236 13 1 0 -1.990112 1.253617 0.523612 14 6 0 -1.551870 -0.672907 -0.277503 15 1 0 -1.988478 -1.256479 0.522942 16 1 0 -1.296865 -1.251714 -1.156800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080681 0.000000 3 H 1.085047 1.810326 0.000000 4 C 1.350603 2.135732 2.145738 0.000000 5 H 2.127662 2.492175 3.102452 1.090565 0.000000 6 C 2.443648 3.433883 2.755989 1.445639 2.166835 7 H 3.388836 4.282514 3.826644 2.166838 2.425120 8 C 2.868806 3.939011 2.667088 2.443635 3.388820 9 H 2.667051 3.691288 2.069130 2.755964 3.826622 10 H 3.939010 5.001361 3.691324 3.433874 4.282501 11 C 2.266838 2.684661 2.353926 2.784746 3.490979 12 H 2.419823 2.563420 2.923576 2.730442 3.105377 13 H 2.417113 2.591967 2.207929 3.361281 4.113672 14 C 2.999040 3.732169 2.884919 3.114009 3.929993 15 H 3.611656 4.390066 3.173468 3.863435 4.796611 16 H 3.610240 4.368722 3.704875 3.327270 3.963377 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350601 2.127666 0.000000 9 H 2.145738 3.102459 1.085045 0.000000 10 H 2.135734 2.492190 1.080679 1.810321 0.000000 11 C 3.114174 3.930271 2.999100 2.884711 3.732279 12 H 3.327762 3.964099 3.610588 3.704837 4.369201 13 H 3.863485 4.796781 3.611423 3.172908 4.389803 14 C 2.784703 3.490908 2.266978 2.354084 2.684841 15 H 3.361108 4.113359 2.417032 2.208136 2.591711 16 H 2.730280 3.105171 2.420152 2.923911 2.564028 11 12 13 14 15 11 C 0.000000 12 H 1.083150 0.000000 13 H 1.082544 1.816567 0.000000 14 C 1.343956 2.129849 2.131979 0.000000 15 H 2.131989 3.095321 2.510096 1.082542 0.000000 16 H 2.129848 2.502348 3.095329 1.083147 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080249 3.6790497 2.3651063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272497781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397391111 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=9.20D-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=4.03D-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 0.017518386 0.007300187 0.007302159 2 1 0.001538368 0.000616815 0.000827706 3 1 -0.000291668 0.000181889 -0.000526799 4 6 0.000805642 0.002654330 0.000420462 5 1 -0.000155721 -0.000227960 -0.000408692 6 6 0.000805874 -0.002651715 0.000421710 7 1 -0.000155834 0.000227623 -0.000408252 8 6 0.017518425 -0.007276646 0.007299485 9 1 -0.000292251 -0.000182716 -0.000527177 10 1 0.001539209 -0.000614867 0.000827408 11 6 -0.019260949 -0.002100898 -0.007596783 12 1 -0.000075930 0.000086655 0.000088341 13 1 -0.000082198 0.000093785 -0.000107804 14 6 -0.019254747 0.002074581 -0.007593474 15 1 -0.000079263 -0.000093783 -0.000106292 16 1 -0.000077345 -0.000087279 0.000088001 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260949 RMS 0.005979867 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007652621 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04474 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436598 1.441457 0.543773 2 1 0 0.298609 2.507911 0.439397 3 1 0 -0.002402 1.036950 1.449515 4 6 0 1.232283 0.725905 -0.275150 5 1 0 1.803748 1.211208 -1.067458 6 6 0 1.233213 -0.724452 -0.275062 7 1 0 1.805338 -1.209123 -1.067280 8 6 0 0.438398 -1.440910 0.543912 9 1 0 -0.001205 -1.036837 1.449553 10 1 0 0.301755 -2.507548 0.439661 11 6 0 -1.570895 0.669090 -0.284295 12 1 0 -1.300616 1.251876 -1.156146 13 1 0 -1.992483 1.254912 0.522265 14 6 0 -1.569977 -0.670973 -0.284622 15 1 0 -1.990822 -1.257778 0.521610 16 1 0 -1.298770 -1.252964 -1.156713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080398 0.000000 3 H 1.084765 1.809606 0.000000 4 C 1.347504 2.134917 2.143751 0.000000 5 H 2.125601 2.493490 3.102854 1.090799 0.000000 6 C 2.448724 3.439783 2.757436 1.450357 2.167990 7 H 3.390357 4.284467 3.827144 2.167994 2.420332 8 C 2.882367 3.952677 2.674736 2.448715 3.390343 9 H 2.674705 3.698046 2.073787 2.757418 3.827128 10 H 3.952678 5.015461 3.698079 3.439776 4.284454 11 C 2.304837 2.720301 2.366767 2.803768 3.506487 12 H 2.437946 2.584745 2.919079 2.732834 3.105897 13 H 2.436328 2.612658 2.206291 3.363754 4.115884 14 C 3.029016 3.757809 2.895086 3.131137 3.941758 15 H 3.630251 4.407796 3.174995 3.867587 4.797895 16 H 3.628093 4.386727 3.703606 3.331562 3.963046 6 7 8 9 10 6 C 0.000000 7 H 1.090799 0.000000 8 C 1.347502 2.125604 0.000000 9 H 2.143751 3.102859 1.084763 0.000000 10 H 2.134919 2.493501 1.080397 1.809601 0.000000 11 C 3.131304 3.942043 3.029073 2.894881 3.757920 12 H 3.332037 3.963757 3.628424 3.703558 4.387194 13 H 3.867652 4.798080 3.630028 3.174454 4.407546 14 C 2.803716 3.506410 2.304959 2.366910 2.720473 15 H 3.363558 4.115553 2.436215 2.206460 2.612384 16 H 2.732685 3.105706 2.438277 2.919418 2.585357 11 12 13 14 15 11 C 0.000000 12 H 1.082966 0.000000 13 H 1.082342 1.815421 0.000000 14 C 1.340064 2.128253 2.130402 0.000000 15 H 2.130409 3.096710 2.512690 1.082341 0.000000 16 H 2.128252 2.504841 3.096715 1.082963 1.815414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798621 3.6247570 2.3385750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302301370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000421 0.000000 -0.000026 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217093828 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-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 0.016866007 0.007055340 0.007171652 2 1 0.001750418 0.000640251 0.000895584 3 1 -0.000086690 0.000289721 -0.000377004 4 6 0.001061939 0.002058348 0.000274361 5 1 -0.000083088 -0.000211689 -0.000346392 6 6 0.001062093 -0.002055836 0.000275370 7 1 -0.000083202 0.000211468 -0.000346048 8 6 0.016866856 -0.007032627 0.007169377 9 1 -0.000086775 -0.000290203 -0.000377134 10 1 0.001751164 -0.000637981 0.000895357 11 6 -0.018870747 -0.001459999 -0.007406648 12 1 -0.000307914 0.000073689 -0.000014271 13 1 -0.000334097 0.000081895 -0.000198379 14 6 -0.018865124 0.001434375 -0.007403917 15 1 -0.000332023 -0.000082303 -0.000197360 16 1 -0.000308816 -0.000074450 -0.000014549 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870747 RMS 0.005805227 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= -0.0001487864 Current lowest Hessian eigenvalue = 0.0000209368 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 = 0.005489854 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30598 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452758 1.448132 0.550567 2 1 0 0.319749 2.515338 0.449911 3 1 0 -0.002822 1.040539 1.446335 4 6 0 1.233356 0.727765 -0.274874 5 1 0 1.803178 1.208906 -1.071240 6 6 0 1.234286 -0.726310 -0.274785 7 1 0 1.804767 -1.206823 -1.071059 8 6 0 0.454559 -1.447563 0.550704 9 1 0 -0.001625 -1.040430 1.446371 10 1 0 0.322903 -2.514948 0.450173 11 6 0 -1.589029 0.667681 -0.291386 12 1 0 -1.305044 1.252909 -1.157006 13 1 0 -1.997516 1.256011 0.519813 14 6 0 -1.588106 -0.669588 -0.291711 15 1 0 -1.995834 -1.258884 0.519168 16 1 0 -1.303206 -1.254006 -1.157574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.084474 1.808852 0.000000 4 C 1.345219 2.134340 2.142084 0.000000 5 H 2.123940 2.494239 3.102929 1.091051 0.000000 6 C 2.453607 3.445264 2.759429 1.454075 2.168649 7 H 3.392106 4.286386 3.828222 2.168652 2.415729 8 C 2.895695 3.966474 2.683655 2.453601 3.392094 9 H 2.683629 3.706710 2.080969 2.759416 3.828210 10 H 3.966477 5.030287 3.706740 3.445259 4.286374 11 C 2.342410 2.758042 2.382174 2.823073 3.522523 12 H 2.458411 2.610720 2.918607 2.738139 3.109716 13 H 2.457987 2.638278 2.209904 3.368844 4.120552 14 C 3.059297 3.785984 2.908344 3.148576 3.954392 15 H 3.650277 4.428485 3.181050 3.873622 4.801238 16 H 3.647287 4.407488 3.706248 3.337772 3.965225 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345218 2.123942 0.000000 9 H 2.142085 3.102933 1.084473 0.000000 10 H 2.134341 2.494245 1.080162 1.808848 0.000000 11 C 3.148745 3.954681 3.059350 2.908143 3.786095 12 H 3.338236 3.965929 3.647605 3.706194 4.407945 13 H 3.873697 4.801435 3.650060 3.180524 4.428242 14 C 2.823013 3.522441 2.342518 2.382305 2.758206 15 H 3.368631 4.120207 2.457849 2.210045 2.637991 16 H 2.738000 3.109535 2.458742 2.918948 2.611332 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.082145 1.814180 0.000000 14 C 1.337269 2.127171 2.129347 0.000000 15 H 2.129352 3.097718 2.514896 1.082145 0.000000 16 H 2.127171 2.506916 3.097722 1.082789 1.814173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517689 3.5695060 2.3116069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151468062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971566550977E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 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 0.015789049 0.006517164 0.006754678 2 1 0.001863465 0.000622388 0.000909486 3 1 0.000078332 0.000367401 -0.000242048 4 6 0.001208161 0.001551004 0.000204052 5 1 -0.000023790 -0.000192304 -0.000281952 6 6 0.001208175 -0.001548624 0.000204798 7 1 -0.000023916 0.000192183 -0.000281698 8 6 0.015790456 -0.006495936 0.006752858 9 1 0.000078495 -0.000367581 -0.000242088 10 1 0.001864084 -0.000619936 0.000909307 11 6 -0.017909593 -0.000997131 -0.006986266 12 1 -0.000482980 0.000060018 -0.000094746 13 1 -0.000526588 0.000069107 -0.000264003 14 6 -0.017904774 0.000972946 -0.006984106 15 1 -0.000525020 -0.000069810 -0.000263292 16 1 -0.000483555 -0.000060888 -0.000094981 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909593 RMS 0.005466562 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117584 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56725 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468680 1.454594 0.557304 2 1 0 0.343086 2.522914 0.461013 3 1 0 -0.001422 1.045185 1.444338 4 6 0 1.234631 0.729235 -0.274646 5 1 0 1.803205 1.206684 -1.074480 6 6 0 1.235561 -0.727777 -0.274557 7 1 0 1.804792 -1.204602 -1.074296 8 6 0 0.470482 -1.454004 0.557439 9 1 0 -0.000222 -1.045077 1.444373 10 1 0 0.346246 -2.522493 0.461273 11 6 0 -1.607144 0.666645 -0.298422 12 1 0 -1.311600 1.253769 -1.158675 13 1 0 -2.004840 1.256949 0.516451 14 6 0 -1.606217 -0.668577 -0.298744 15 1 0 -2.003141 -1.259833 0.515814 16 1 0 -1.309768 -1.254876 -1.159246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.084177 1.808119 0.000000 4 C 1.343491 2.133854 2.140691 0.000000 5 H 2.122530 2.494423 3.102774 1.091315 0.000000 6 C 2.458220 3.450300 2.761906 1.457013 2.168926 7 H 3.393912 4.288139 3.829813 2.168928 2.411287 8 C 2.908598 3.980125 2.693553 2.458215 3.393902 9 H 2.693532 3.716910 2.090263 2.761897 3.829805 10 H 3.980129 5.045407 3.716936 3.450296 4.288127 11 C 2.379532 2.797475 2.399759 2.842564 3.538982 12 H 2.480788 2.640474 2.921600 2.745894 3.116298 13 H 2.481740 2.668050 2.217995 3.376165 4.127323 14 C 3.089639 3.816101 2.924155 3.166209 3.967686 15 H 3.671475 4.451623 3.190947 3.881287 4.806351 16 H 3.667512 4.430446 3.712236 3.345621 3.969516 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343491 2.122532 0.000000 9 H 2.140692 3.102776 1.084176 0.000000 10 H 2.133853 2.494427 1.079977 1.808116 0.000000 11 C 3.166380 3.967979 3.089690 2.923958 3.816212 12 H 3.346075 3.970214 3.667818 3.712178 4.430895 13 H 3.881370 4.806559 3.671263 3.190433 4.451386 14 C 2.842498 3.538896 2.379627 2.399881 2.797632 15 H 3.375939 4.126967 2.481582 2.218113 2.667753 16 H 2.745762 3.116123 2.481118 2.921944 2.641082 11 12 13 14 15 11 C 0.000000 12 H 1.082634 0.000000 13 H 1.081960 1.812908 0.000000 14 C 1.335223 2.126427 2.128637 0.000000 15 H 2.128641 3.098441 2.516783 1.081960 0.000000 16 H 2.126428 2.508645 3.098443 1.082632 1.812903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243227 3.5138692 2.2844967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886406278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942781417788E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 0.014528238 0.005845448 0.006197870 2 1 0.001889698 0.000576127 0.000882331 3 1 0.000196976 0.000413281 -0.000133014 4 6 0.001283921 0.001149918 0.000184810 5 1 0.000019757 -0.000172658 -0.000224632 6 6 0.001283828 -0.001147686 0.000185301 7 1 0.000019616 0.000172614 -0.000224453 8 6 0.014529976 -0.005825986 0.006196465 9 1 0.000197260 -0.000413223 -0.000133021 10 1 0.001890191 -0.000573616 0.000882192 11 6 -0.016668408 -0.000680741 -0.006453555 12 1 -0.000597210 0.000047532 -0.000150844 13 1 -0.000656528 0.000057090 -0.000303505 14 6 -0.016664438 0.000658347 -0.006451902 15 1 -0.000655291 -0.000057983 -0.000302997 16 1 -0.000597585 -0.000048464 -0.000151044 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668408 RMS 0.005051030 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 = 0.003251932 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82855 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484394 1.460789 0.563940 2 1 0 0.368156 2.530450 0.472450 3 1 0 0.001473 1.050677 1.443361 4 6 0 1.236086 0.730399 -0.274420 5 1 0 1.803715 1.204531 -1.077263 6 6 0 1.237016 -0.728939 -0.274330 7 1 0 1.805300 -1.202449 -1.077078 8 6 0 0.486199 -1.460178 0.564073 9 1 0 0.002677 -1.050567 1.443397 10 1 0 0.371322 -2.529996 0.472708 11 6 0 -1.625234 0.665868 -0.305389 12 1 0 -1.319895 1.254483 -1.161013 13 1 0 -2.014105 1.257753 0.512363 14 6 0 -1.624303 -0.667823 -0.305710 15 1 0 -2.012390 -1.260649 0.511733 16 1 0 -1.318067 -1.255603 -1.161586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079841 0.000000 3 H 1.083876 1.807444 0.000000 4 C 1.342146 2.133378 2.139537 0.000000 5 H 2.121279 2.494094 3.102466 1.091587 0.000000 6 C 2.462529 3.454883 2.764790 1.459339 2.168907 7 H 3.395669 4.289633 3.831838 2.168909 2.406981 8 C 2.920968 3.993425 2.704163 2.462525 3.395661 9 H 2.704146 3.728270 2.101244 2.764785 3.831832 10 H 3.993429 5.060448 3.728294 3.454880 4.289622 11 C 2.416229 2.838187 2.419169 2.862215 3.555789 12 H 2.504692 2.673164 2.927510 2.755676 3.125132 13 H 2.507265 2.701206 2.229841 3.385390 4.135879 14 C 3.119917 3.847646 2.942047 3.183996 3.981496 15 H 3.693627 4.476715 3.204029 3.890361 4.812970 16 H 3.688508 4.455066 3.721003 3.354842 3.975537 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342146 2.121280 0.000000 9 H 2.139538 3.102468 1.083875 0.000000 10 H 2.133377 2.494095 1.079840 1.807442 0.000000 11 C 3.184168 3.981793 3.119965 2.941852 3.847755 12 H 3.355289 3.976230 3.688805 3.720941 4.455508 13 H 3.890452 4.813187 3.693418 3.203525 4.476480 14 C 2.862143 3.555701 2.416312 2.419283 2.838334 15 H 3.385152 4.135513 2.507090 2.229939 2.700898 16 H 2.755548 3.124962 2.505020 2.927856 2.673768 11 12 13 14 15 11 C 0.000000 12 H 1.082494 0.000000 13 H 1.081789 1.811663 0.000000 14 C 1.333691 2.125905 2.128152 0.000000 15 H 2.128155 3.098955 2.518402 1.081789 0.000000 16 H 2.125905 2.510087 3.098956 1.082492 1.811659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978754 3.4582076 2.2574238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554534666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916127616928E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.013211594 0.005135987 0.005589934 2 1 0.001845934 0.000512813 0.000826980 3 1 0.000275507 0.000431180 -0.000050460 4 6 0.001320771 0.000844025 0.000194094 5 1 0.000049025 -0.000153815 -0.000177457 6 6 0.001320604 -0.000841926 0.000194372 7 1 0.000048881 0.000153826 -0.000177341 8 6 0.013213469 -0.005118348 0.005588886 9 1 0.000275852 -0.000430953 -0.000050460 10 1 0.001846312 -0.000510366 0.000826877 11 6 -0.015314036 -0.000467341 -0.005876951 12 1 -0.000659177 0.000036786 -0.000185337 13 1 -0.000732726 0.000046227 -0.000321132 14 6 -0.015310856 0.000446871 -0.005875733 15 1 -0.000731728 -0.000047229 -0.000320760 16 1 -0.000659429 -0.000037738 -0.000185513 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314036 RMS 0.004607927 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 = 0.002727123 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08985 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499930 1.466689 0.570454 2 1 0 0.394506 2.537794 0.484008 3 1 0 0.005612 1.056809 1.443256 4 6 0 1.237721 0.731324 -0.274164 5 1 0 1.804611 1.202437 -1.079678 6 6 0 1.238650 -0.729862 -0.274074 7 1 0 1.806194 -1.200355 -1.079490 8 6 0 0.501737 -1.466057 0.570587 9 1 0 0.006821 -1.056696 1.443292 10 1 0 0.397678 -2.537305 0.484265 11 6 0 -1.643313 0.665270 -0.312286 12 1 0 -1.329595 1.255078 -1.163894 13 1 0 -2.025017 1.258438 0.507704 14 6 0 -1.642378 -0.667250 -0.312606 15 1 0 -2.023290 -1.261349 0.507079 16 1 0 -1.327770 -1.256211 -1.164470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.083575 1.806852 0.000000 4 C 1.341073 2.132878 2.138589 0.000000 5 H 2.120131 2.493328 3.102064 1.091863 0.000000 6 C 2.466530 3.459023 2.767995 1.461186 2.168661 7 H 3.397317 4.290821 3.834206 2.168662 2.402792 8 C 2.932747 4.006223 2.715244 2.466528 3.397310 9 H 2.715230 3.740439 2.113506 2.767993 3.834202 10 H 4.006227 5.075101 3.740460 3.459021 4.290810 11 C 2.452548 2.879781 2.440120 2.882043 3.572900 12 H 2.529804 2.708037 2.935868 2.767137 3.135779 13 H 2.534298 2.737044 2.244853 3.396266 4.145958 14 C 3.150076 3.880180 2.961639 3.201946 3.995731 15 H 3.716564 4.503306 3.219740 3.900676 4.820878 16 H 3.710072 4.480869 3.732051 3.365217 3.982958 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341073 2.120132 0.000000 9 H 2.138590 3.102065 1.083574 0.000000 10 H 2.132877 2.493328 1.079746 1.806850 0.000000 11 C 3.202118 3.996029 3.150120 2.961446 3.880287 12 H 3.365657 3.983647 3.710361 3.731987 4.481303 13 H 3.900774 4.821102 3.716358 3.219245 4.503073 14 C 2.881967 3.572809 2.452622 2.440226 2.879921 15 H 3.396017 4.145584 2.534107 2.244934 2.736727 16 H 2.767013 3.135614 2.530129 2.936215 2.708635 11 12 13 14 15 11 C 0.000000 12 H 1.082372 0.000000 13 H 1.081633 1.810487 0.000000 14 C 1.332520 2.125528 2.127814 0.000000 15 H 2.127817 3.099318 2.519788 1.081634 0.000000 16 H 2.125528 2.511289 3.099319 1.082370 1.810483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726305 3.4027289 2.2304879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188117348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891737218381E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.011907434 0.004441075 0.004980350 2 1 0.001749544 0.000441502 0.000754292 3 1 0.000323694 0.000426659 0.000009583 4 6 0.001338843 0.000615593 0.000216602 5 1 0.000066777 -0.000136052 -0.000140361 6 6 0.001338638 -0.000613611 0.000216711 7 1 0.000066634 0.000136100 -0.000140292 8 6 0.011909303 -0.004425234 0.004979587 9 1 0.000324062 -0.000426320 0.000009582 10 1 0.001749826 -0.000439182 0.000754221 11 6 -0.013940755 -0.000322759 -0.005295551 12 1 -0.000680972 0.000027856 -0.000202638 13 1 -0.000767218 0.000036595 -0.000322438 14 6 -0.013938256 0.000304217 -0.005294690 15 1 -0.000766405 -0.000037644 -0.000322164 16 1 -0.000681150 -0.000028794 -0.000202794 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940755 RMS 0.004164725 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442561 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35117 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515315 1.472277 0.576842 2 1 0 0.421706 2.544822 0.495511 3 1 0 0.010824 1.063393 1.443903 4 6 0 1.239553 0.732060 -0.273857 5 1 0 1.805811 1.200399 -1.081806 6 6 0 1.240482 -0.730594 -0.273767 7 1 0 1.807392 -1.198315 -1.081618 8 6 0 0.517125 -1.471625 0.576973 9 1 0 0.012039 -1.063274 1.443939 10 1 0 0.424883 -2.544297 0.495767 11 6 0 -1.661410 0.664801 -0.319114 12 1 0 -1.340433 1.255571 -1.167209 13 1 0 -2.037352 1.259016 0.502595 14 6 0 -1.660472 -0.666805 -0.319433 15 1 0 -2.035613 -1.261944 0.501974 16 1 0 -1.338611 -1.256719 -1.167787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079690 0.000000 3 H 1.083279 1.806351 0.000000 4 C 1.340198 2.132347 2.137816 0.000000 5 H 2.119058 2.492217 3.101606 1.092141 0.000000 6 C 2.470232 3.462735 2.771433 1.462654 2.168238 7 H 3.398825 4.291681 3.836826 2.168240 2.398714 8 C 2.943902 4.018405 2.726577 2.470230 3.398819 9 H 2.726566 3.753092 2.126667 2.771432 3.836824 10 H 4.018410 5.089120 3.753110 3.462733 4.291671 11 C 2.488551 2.921894 2.462412 2.902095 3.590290 12 H 2.555871 2.744438 2.946309 2.780012 3.147886 13 H 2.562636 2.774944 2.262600 3.408617 4.157363 14 C 3.180099 3.913329 2.982645 3.220100 4.010334 15 H 3.740161 4.530996 3.237643 3.912119 4.829910 16 H 3.732049 4.507436 3.744973 3.376578 3.991517 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119059 0.000000 9 H 2.137817 3.101607 1.083278 0.000000 10 H 2.132346 2.492216 1.079689 1.806350 0.000000 11 C 3.220273 4.010635 3.180141 2.982454 3.913433 12 H 3.377013 3.992203 3.732330 3.744906 4.507863 13 H 3.912223 4.830141 3.739958 3.237154 4.530766 14 C 2.902015 3.590196 2.488616 2.462512 2.922026 15 H 3.408358 4.156982 2.562433 2.262664 2.774618 16 H 2.779892 3.147724 2.556194 2.946657 2.745028 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081494 1.809407 0.000000 14 C 1.331606 2.125248 2.127570 0.000000 15 H 2.127572 3.099570 2.520961 1.081495 0.000000 16 H 2.125249 2.512291 3.099570 1.082265 1.809404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487049 3.3475379 2.2037377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808424204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869632009562E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010651876 0.003786483 0.004395128 2 1 0.001616402 0.000368900 0.000672623 3 1 0.000350565 0.000405334 0.000052159 4 6 0.001349463 0.000447416 0.000242921 5 1 0.000075832 -0.000119341 -0.000111979 6 6 0.001349244 -0.000445524 0.000242911 7 1 0.000075696 0.000119411 -0.000111944 8 6 0.010653638 -0.003772359 0.004394589 9 1 0.000350931 -0.000404925 0.000052157 10 1 0.001616603 -0.000366759 0.000672579 11 6 -0.012601086 -0.000223723 -0.004731265 12 1 -0.000674060 0.000020635 -0.000207083 13 1 -0.000771214 0.000028234 -0.000312541 14 6 -0.012599146 0.000207041 -0.004730690 15 1 -0.000770554 -0.000029288 -0.000312341 16 1 -0.000674190 -0.000021535 -0.000207223 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601086 RMS 0.003736444 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 = 0.002327235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61249 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530569 1.477538 0.583100 2 1 0 0.449348 2.551435 0.506814 3 1 0 0.017011 1.070249 1.445218 4 6 0 1.241613 0.732646 -0.273485 5 1 0 1.807249 1.198417 -1.083723 6 6 0 1.242542 -0.731178 -0.273395 7 1 0 1.808827 -1.196332 -1.083535 8 6 0 0.532381 -1.476866 0.583231 9 1 0 0.018232 -1.070123 1.445253 10 1 0 0.452528 -2.550874 0.507070 11 6 0 -1.679559 0.664427 -0.325877 12 1 0 -1.352203 1.255980 -1.170867 13 1 0 -2.050944 1.259495 0.497125 14 6 0 -1.678619 -0.666455 -0.326195 15 1 0 -2.049194 -1.262443 0.496507 16 1 0 -1.350383 -1.257143 -1.171447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082993 1.805943 0.000000 4 C 1.339473 2.131794 2.137186 0.000000 5 H 2.118046 2.490855 3.101116 1.092416 0.000000 6 C 2.473644 3.466040 2.775013 1.463824 2.167686 7 H 3.400176 4.292219 3.839607 2.167687 2.394749 8 C 2.954405 4.029882 2.737960 2.473644 3.400171 9 H 2.737951 3.765928 2.140372 2.775013 3.839606 10 H 4.029886 5.102310 3.765944 3.466038 4.292211 11 C 2.524293 2.964189 2.485924 2.922438 3.607950 12 H 2.582696 2.781798 2.958571 2.794111 3.161177 13 H 2.592131 2.814367 2.282791 3.422330 4.169947 14 C 3.209990 3.946766 3.004864 3.238521 4.025279 15 H 3.764329 4.559439 3.257408 3.924624 4.839949 16 H 3.754318 4.534409 3.759449 3.388811 4.001013 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.137188 3.101117 1.082992 0.000000 10 H 2.131793 2.490854 1.079662 1.805942 0.000000 11 C 3.238694 4.025581 3.210030 3.004673 3.946867 12 H 3.389241 4.001696 3.754593 3.759379 4.534828 13 H 3.924733 4.840186 3.764128 3.256925 4.559209 14 C 2.922355 3.607854 2.524350 2.486017 2.964313 15 H 3.422064 4.169560 2.591916 2.282840 2.814033 16 H 2.793993 3.161018 2.583016 2.958920 2.782382 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081372 1.808438 0.000000 14 C 1.330883 2.125035 2.127385 0.000000 15 H 2.127387 3.099740 2.521939 1.081373 0.000000 16 H 2.125036 2.513124 3.099740 1.082175 1.808435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261711 3.2926741 2.1771925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429269218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849763902384E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-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 0.009463603 0.003183122 0.003847126 2 1 0.001460162 0.000299669 0.000588058 3 1 0.000362940 0.000372133 0.000081823 4 6 0.001357888 0.000324924 0.000267521 5 1 0.000078746 -0.000103564 -0.000090643 6 6 0.001357673 -0.000323095 0.000267433 7 1 0.000078619 0.000103644 -0.000090630 8 6 0.009465190 -0.003170608 0.003846758 9 1 0.000363286 -0.000371683 0.000081822 10 1 0.001460296 -0.000297740 0.000588033 11 6 -0.011323684 -0.000155098 -0.004195972 12 1 -0.000647734 0.000014948 -0.000202376 13 1 -0.000753747 0.000021164 -0.000295486 14 6 -0.011322189 0.000140170 -0.004195623 15 1 -0.000753216 -0.000022192 -0.000295343 16 1 -0.000647833 -0.000015794 -0.000202503 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323684 RMS 0.003331087 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 = 0.002321234 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87381 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545704 1.482457 0.589231 2 1 0 0.477050 2.557560 0.517796 3 1 0 0.024130 1.077208 1.447144 4 6 0 1.243943 0.733113 -0.273037 5 1 0 1.808873 1.196501 -1.085495 6 6 0 1.244871 -0.731642 -0.272947 7 1 0 1.810449 -1.194414 -1.085306 8 6 0 0.547519 -1.481765 0.589361 9 1 0 0.025358 -1.077072 1.447180 10 1 0 0.480233 -2.556962 0.518052 11 6 0 -1.697797 0.664125 -0.332577 12 1 0 -1.364749 1.256319 -1.174790 13 1 0 -2.065673 1.259884 0.491360 14 6 0 -1.696855 -0.666176 -0.332895 15 1 0 -2.063914 -1.262852 0.490745 16 1 0 -1.362930 -1.257498 -1.175373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082720 1.805621 0.000000 4 C 1.338865 2.131231 2.136672 0.000000 5 H 2.117091 2.489333 3.100613 1.092686 0.000000 6 C 2.476777 3.468959 2.778644 1.464756 2.167041 7 H 3.401366 4.292458 3.842461 2.167042 2.390915 8 C 2.964222 4.040573 2.749194 2.476776 3.401362 9 H 2.749187 3.778668 2.154281 2.778645 3.842460 10 H 4.040577 5.114523 3.778682 3.468958 4.292450 11 C 2.559823 3.006358 2.510593 2.943150 3.625885 12 H 2.610122 2.819627 2.972475 2.809301 3.175441 13 H 2.622672 2.854838 2.305249 3.437346 4.183610 14 C 3.239755 3.980203 3.028154 3.257282 4.040557 15 H 3.789001 4.588330 3.278796 3.938166 4.850920 16 H 3.776780 4.561471 3.775233 3.401842 4.011300 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117091 0.000000 9 H 2.136673 3.100613 1.082719 0.000000 10 H 2.131230 2.489331 1.079658 1.805620 0.000000 11 C 3.257455 4.040860 3.239792 3.027964 3.980299 12 H 3.402268 4.011980 3.777049 3.775161 4.561884 13 H 3.938280 4.851162 3.788801 3.278318 4.588101 14 C 2.943065 3.625788 2.559873 2.510681 3.006475 15 H 3.437072 4.183217 2.622447 2.305285 2.854497 16 H 2.809186 3.175284 2.610440 2.972824 2.820203 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081265 1.807585 0.000000 14 C 1.330301 2.124870 2.127236 0.000000 15 H 2.127237 3.099849 2.522737 1.081266 0.000000 16 H 2.124870 2.513818 3.099848 1.082098 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050844 3.2381395 2.1508562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059749646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832039635599E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.008351922 0.002634529 0.003342233 2 1 0.001292123 0.000236801 0.000504934 3 1 0.000365355 0.000331144 0.000102009 4 6 0.001365705 0.000236245 0.000287061 5 1 0.000077541 -0.000088624 -0.000074674 6 6 0.001365502 -0.000234458 0.000286931 7 1 0.000077427 0.000088707 -0.000074676 8 6 0.008353286 -0.002623509 0.003341993 9 1 0.000365671 -0.000330674 0.000102011 10 1 0.001292203 -0.000235099 0.000504923 11 6 -0.010123494 -0.000107096 -0.003695801 12 1 -0.000608999 0.000010576 -0.000191440 13 1 -0.000721621 0.000015365 -0.000274211 14 6 -0.010122347 0.000093801 -0.003695626 15 1 -0.000721198 -0.000016349 -0.000274113 16 1 -0.000609075 -0.000011358 -0.000191554 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123494 RMS 0.002952745 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 = 0.002373203 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13513 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560725 1.487011 0.595234 2 1 0 0.504453 2.563138 0.528357 3 1 0 0.032174 1.084101 1.449650 4 6 0 1.246591 0.733487 -0.272506 5 1 0 1.810648 1.194665 -1.087175 6 6 0 1.247519 -0.732013 -0.272416 7 1 0 1.812222 -1.192576 -1.086986 8 6 0 0.562541 -1.486298 0.595363 9 1 0 0.033409 -1.083955 1.449685 10 1 0 0.507639 -2.562505 0.528612 11 6 0 -1.716160 0.663877 -0.339216 12 1 0 -1.377951 1.256600 -1.178912 13 1 0 -2.081454 1.260190 0.485349 14 6 0 -1.715216 -0.665953 -0.339534 15 1 0 -2.079686 -1.263179 0.484736 16 1 0 -1.376134 -1.257796 -1.179498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805375 0.000000 4 C 1.338350 2.130675 2.136249 0.000000 5 H 2.116193 2.487732 3.100109 1.092946 0.000000 6 C 2.479630 3.471513 2.782237 1.465500 2.166341 7 H 3.402395 4.292433 3.845302 2.166341 2.387241 8 C 2.973310 4.050408 2.760082 2.479630 3.402391 9 H 2.760075 3.791045 2.168057 2.782238 3.845302 10 H 4.050411 5.125644 3.791057 3.471513 4.292426 11 C 2.595178 3.048114 2.536395 2.964319 3.644112 12 H 2.638019 2.857491 2.987900 2.825498 3.190519 13 H 2.654172 2.895935 2.329873 3.453642 4.198284 14 C 3.269396 4.013377 3.052415 3.276466 4.056179 15 H 3.814121 4.617400 3.301626 3.952747 4.862777 16 H 3.799349 4.588345 3.792128 3.415630 4.022271 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.136249 3.100109 1.082464 0.000000 10 H 2.130674 2.487730 1.079671 1.805375 0.000000 11 C 3.276639 4.056483 3.269430 3.052225 4.013470 12 H 3.416052 4.022948 3.799613 3.792052 4.588752 13 H 3.952865 4.863025 3.813924 3.301152 4.617171 14 C 2.964232 3.644014 2.595222 2.536478 3.048224 15 H 3.453363 4.197886 2.653938 2.329896 2.895586 16 H 2.825385 3.190364 2.638334 2.988249 2.858059 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081174 1.806847 0.000000 14 C 1.329830 2.124739 2.127108 0.000000 15 H 2.127109 3.099911 2.523370 1.081175 0.000000 16 H 2.124739 2.514397 3.099911 1.082033 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854992 3.1839185 2.1247277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706288535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816336566424E-01 A.U. after 11 cycles NFock= 10 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=1.54D-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 0.007321210 0.002140933 0.002882631 2 1 0.001121469 0.000181999 0.000426334 3 1 0.000360537 0.000285722 0.000115033 4 6 0.001372023 0.000172204 0.000299567 5 1 0.000073883 -0.000074486 -0.000062584 6 6 0.001371836 -0.000170443 0.000299424 7 1 0.000073781 0.000074565 -0.000062595 8 6 0.007322329 -0.002131292 0.002882483 9 1 0.000360812 -0.000285248 0.000115037 10 1 0.001121507 -0.000180526 0.000426331 11 6 -0.009007498 -0.000073332 -0.003233552 12 1 -0.000562952 0.000007281 -0.000176506 13 1 -0.000679818 0.000010759 -0.000250774 14 6 -0.009006621 0.000061544 -0.003233508 15 1 -0.000679487 -0.000011685 -0.000250711 16 1 -0.000563009 -0.000007994 -0.000176608 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007498 RMS 0.002603318 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 = 0.002441721 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39646 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575625 1.491170 0.601107 2 1 0 0.531225 2.568129 0.538415 3 1 0 0.041151 1.090762 1.452711 4 6 0 1.249613 0.733785 -0.271887 5 1 0 1.812553 1.192930 -1.088806 6 6 0 1.250541 -0.732307 -0.271798 7 1 0 1.814124 -1.190839 -1.088618 8 6 0 0.577444 -1.490438 0.601237 9 1 0 0.042392 -1.090604 1.452747 10 1 0 0.534412 -2.567460 0.538671 11 6 0 -1.734682 0.663672 -0.345793 12 1 0 -1.391715 1.256834 -1.183175 13 1 0 -2.098224 1.260421 0.479131 14 6 0 -1.733737 -0.665772 -0.346111 15 1 0 -2.096448 -1.263433 0.478519 16 1 0 -1.389900 -1.258047 -1.183763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805193 0.000000 4 C 1.337913 2.130138 2.135896 0.000000 5 H 2.115360 2.486126 3.099615 1.093194 0.000000 6 C 2.482202 3.473721 2.785702 1.466093 2.165618 7 H 3.403267 4.292192 3.848050 2.165618 2.383770 8 C 2.981609 4.059316 2.770417 2.482202 3.403264 9 H 2.770412 3.802800 2.181366 2.785703 3.848051 10 H 4.059319 5.135590 3.802810 3.473721 4.292186 11 C 2.630378 3.089193 2.563320 2.986033 3.662658 12 H 2.666271 2.895006 3.004760 2.842647 3.206295 13 H 2.686557 2.937280 2.356601 3.471222 4.213924 14 C 3.298904 4.046054 3.077564 3.296156 4.072167 15 H 3.839641 4.646409 3.325750 3.968390 4.875503 16 H 3.821942 4.614785 3.809961 3.430152 4.033858 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115360 0.000000 9 H 2.135897 3.099616 1.082228 0.000000 10 H 2.130137 2.486125 1.079695 1.805193 0.000000 11 C 3.296330 4.072472 3.298936 3.077373 4.046143 12 H 3.430570 4.034533 3.822200 3.809884 4.615186 13 H 3.968512 4.875755 3.839444 3.325280 4.646180 14 C 2.985944 3.662558 2.630417 2.563397 3.089297 15 H 3.470937 4.213522 2.686315 2.356613 2.936925 16 H 2.842536 3.206141 2.666584 3.005109 2.895568 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081098 1.806219 0.000000 14 C 1.329444 2.124634 2.126992 0.000000 15 H 2.126993 3.099940 2.523855 1.081098 0.000000 16 H 2.124634 2.514882 3.099939 1.081977 1.806217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674763 3.1299934 2.0988071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374087409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802513212072E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006373319 0.001701627 0.002468505 2 1 0.000955523 0.000135917 0.000354446 3 1 0.000349986 0.000238648 0.000122299 4 6 0.001374477 0.000125893 0.000303991 5 1 0.000069121 -0.000061195 -0.000053104 6 6 0.001374305 -0.000124149 0.000303855 7 1 0.000069035 0.000061270 -0.000053120 8 6 0.006374184 -0.001693248 0.002468425 9 1 0.000350215 -0.000238184 0.000122304 10 1 0.000955530 -0.000134666 0.000354448 11 6 -0.007978039 -0.000049550 -0.002810122 12 1 -0.000513249 0.000004835 -0.000159262 13 1 -0.000632001 0.000007216 -0.000226587 14 6 -0.007977371 0.000039141 -0.002810177 15 1 -0.000631745 -0.000008077 -0.000226550 16 1 -0.000513291 -0.000005478 -0.000159353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978039 RMS 0.002283466 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 = 0.002497137 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65777 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590389 1.494901 0.606849 2 1 0 0.557066 2.572502 0.547916 3 1 0 0.051065 1.097021 1.456305 4 6 0 1.253066 0.734023 -0.271181 5 1 0 1.814588 1.191325 -1.090417 6 6 0 1.253994 -0.732541 -0.271092 7 1 0 1.816156 -1.189231 -1.090229 8 6 0 0.592210 -1.494150 0.606978 9 1 0 0.052312 -1.096850 1.456341 10 1 0 0.560255 -2.571799 0.548172 11 6 0 -1.753392 0.663501 -0.352302 12 1 0 -1.405965 1.257030 -1.187522 13 1 0 -2.115932 1.260587 0.472736 14 6 0 -1.752445 -0.665625 -0.352620 15 1 0 -2.114149 -1.263623 0.472126 16 1 0 -1.404151 -1.258261 -1.188112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082015 1.805063 0.000000 4 C 1.337540 2.129634 2.135599 0.000000 5 H 2.114599 2.484582 3.099145 1.093425 0.000000 6 C 2.484481 3.475600 2.788949 1.466564 2.164905 7 H 3.403989 4.291791 3.850628 2.164906 2.380556 8 C 2.989051 4.067233 2.779993 2.484482 3.403987 9 H 2.779988 3.813680 2.193871 2.788950 3.850628 10 H 4.067235 5.144303 3.813689 3.475599 4.291786 11 C 2.665428 3.129360 2.591344 3.008379 3.681560 12 H 2.694769 2.931843 3.022972 2.860710 3.222686 13 H 2.719754 2.978539 2.385379 3.490104 4.230511 14 C 3.328262 4.078024 3.103511 3.316436 4.088561 15 H 3.865506 4.675147 3.351030 3.985127 4.889098 16 H 3.844473 4.640573 3.828570 3.445397 4.046022 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135600 3.099145 1.082014 0.000000 10 H 2.129634 2.484580 1.079726 1.805064 0.000000 11 C 3.316609 4.088866 3.328291 3.103319 4.078110 12 H 3.445811 4.046694 3.844727 3.828490 4.640969 13 H 3.985252 4.889354 3.865311 3.350562 4.674917 14 C 3.008288 3.681460 2.665462 2.591417 3.129458 15 H 3.489815 4.230105 2.719505 2.385382 2.978179 16 H 2.860601 3.222534 2.695079 3.023321 2.932398 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124550 2.126883 0.000000 15 H 2.126884 3.099943 2.524211 1.081035 0.000000 16 H 2.124551 2.515292 3.099942 1.081930 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510842 3.0763558 2.0730993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068104993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790416715407E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-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 0.005508787 0.001315933 0.002098877 2 1 0.000799960 0.000098435 0.000290738 3 1 0.000334522 0.000192275 0.000124612 4 6 0.001369995 0.000092249 0.000300084 5 1 0.000064322 -0.000048875 -0.000045205 6 6 0.001369838 -0.000090523 0.000299963 7 1 0.000064249 0.000048944 -0.000045220 8 6 0.005509411 -0.001308699 0.002098844 9 1 0.000334704 -0.000191828 0.000124621 10 1 0.000799945 -0.000097391 0.000290739 11 6 -0.007034787 -0.000032841 -0.002425338 12 1 -0.000462505 0.000003036 -0.000140971 13 1 -0.000580913 0.000004573 -0.000202624 14 6 -0.007034272 0.000023687 -0.002425460 15 1 -0.000580719 -0.000005365 -0.000202608 16 1 -0.000462535 -0.000003610 -0.000141053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034787 RMS 0.001993111 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 = 0.002521637 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91909 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604995 1.498167 0.612452 2 1 0 0.581724 2.576242 0.556833 3 1 0 0.061895 1.102714 1.460393 4 6 0 1.257007 0.734213 -0.270392 5 1 0 1.816774 1.189877 -1.092016 6 6 0 1.257934 -0.732725 -0.270303 7 1 0 1.818341 -1.187781 -1.091828 8 6 0 0.606817 -1.497396 0.612581 9 1 0 0.063147 -1.102529 1.460429 10 1 0 0.584914 -2.575507 0.557089 11 6 0 -1.772309 0.663357 -0.358735 12 1 0 -1.420633 1.257196 -1.191901 13 1 0 -2.134533 1.260696 0.466194 14 6 0 -1.771361 -0.665506 -0.359053 15 1 0 -2.132745 -1.263757 0.465584 16 1 0 -1.418820 -1.258444 -1.192494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804973 0.000000 4 C 1.337221 2.129174 2.135346 0.000000 5 H 2.113921 2.483155 3.098708 1.093634 0.000000 6 C 2.486456 3.477165 2.791892 1.466938 2.164235 7 H 3.404570 4.291291 3.852961 2.164235 2.377658 8 C 2.995564 4.074097 2.788602 2.486457 3.404568 9 H 2.788599 3.823449 2.205243 2.791892 3.852961 10 H 4.074099 5.151750 3.823456 3.477165 4.291287 11 C 2.700312 3.168417 2.620413 3.031432 3.700871 12 H 2.723403 2.967725 3.042436 2.879661 3.239647 13 H 2.753688 3.019426 2.416130 3.510311 4.248042 14 C 3.357435 4.109111 3.130146 3.337377 4.105411 15 H 3.891660 4.703431 3.377318 4.002994 4.903584 16 H 3.866854 4.665527 3.847778 3.461358 4.058749 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135347 3.098708 1.081825 0.000000 10 H 2.129173 2.483154 1.079760 1.804973 0.000000 11 C 3.337550 4.105716 3.357462 3.129954 4.109194 12 H 3.461769 4.059418 3.867103 3.847695 4.665918 13 H 4.003122 4.903844 3.891465 3.376852 4.703201 14 C 3.031340 3.700769 2.700342 2.620482 3.168509 15 H 3.510018 4.247633 2.753433 2.416123 3.019060 16 H 2.879553 3.239496 2.723711 3.042785 2.968273 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805254 0.000000 14 C 1.328864 2.124483 2.126777 0.000000 15 H 2.126778 3.099930 2.524454 1.080985 0.000000 16 H 2.124484 2.515641 3.099929 1.081890 1.805253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363951 3.0230166 2.0476164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2793603808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779888594520E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004727398 0.000983451 0.001771989 2 1 0.000658894 0.000068868 0.000235969 3 1 0.000314698 0.000148611 0.000122494 4 6 0.001355465 0.000067608 0.000288377 5 1 0.000060267 -0.000037709 -0.000038109 6 6 0.001355328 -0.000065907 0.000288282 7 1 0.000060207 0.000037773 -0.000038125 8 6 0.004727789 -0.000977250 0.001771983 9 1 0.000314834 -0.000148189 0.000122502 10 1 0.000658866 -0.000068010 0.000235972 11 6 -0.006175895 -0.000021171 -0.002078408 12 1 -0.000412559 0.000001714 -0.000122567 13 1 -0.000528680 0.000002659 -0.000179574 14 6 -0.006175497 0.000013154 -0.002078573 15 1 -0.000528535 -0.000003380 -0.000179573 16 1 -0.000412579 -0.000002222 -0.000122639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175895 RMS 0.001731684 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 = 0.002509021 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18040 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619411 1.500934 0.617907 2 1 0 0.605004 2.579342 0.565170 3 1 0 0.073581 1.107692 1.464913 4 6 0 1.261485 0.734363 -0.269527 5 1 0 1.819164 1.188616 -1.093594 6 6 0 1.262412 -0.732870 -0.269438 7 1 0 1.820729 -1.186518 -1.093407 8 6 0 0.621234 -1.500145 0.618036 9 1 0 0.074838 -1.107491 1.464950 10 1 0 0.608193 -2.578577 0.565426 11 6 0 -1.791447 0.663235 -0.365076 12 1 0 -1.435654 1.257337 -1.196261 13 1 0 -2.153986 1.260757 0.459531 14 6 0 -1.790498 -0.665409 -0.365395 15 1 0 -2.152193 -1.263845 0.458921 16 1 0 -1.433842 -1.258604 -1.196857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804910 0.000000 4 C 1.336948 2.128764 2.135128 0.000000 5 H 2.113335 2.481895 3.098316 1.093818 0.000000 6 C 2.488114 3.478434 2.794452 1.467233 2.163634 7 H 3.405020 4.290754 3.854987 2.163635 2.375135 8 C 3.001079 4.079862 2.796058 2.488114 3.405018 9 H 2.796055 3.831895 2.215184 2.794453 3.854987 10 H 4.079864 5.157920 3.831901 3.478434 4.290751 11 C 2.735001 3.206213 2.650421 3.055255 3.720655 12 H 2.752061 3.002437 3.063011 2.899466 3.257162 13 H 2.788279 3.059715 2.448730 3.531864 4.266535 14 C 3.386382 4.139178 3.157326 3.359041 4.122784 15 H 3.918043 4.731122 3.404450 4.022023 4.918998 16 H 3.888992 4.689506 3.867390 3.478023 4.072051 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481894 1.079793 1.804911 0.000000 11 C 3.359212 4.123089 3.386407 3.157132 4.139257 12 H 3.478431 4.072719 3.889237 3.867304 4.689892 13 H 4.022153 4.919261 3.917850 3.403986 4.730891 14 C 3.055162 3.720553 2.735026 2.650486 3.206300 15 H 3.531567 4.266123 2.788019 2.448716 3.059345 16 H 2.899359 3.257012 2.752365 3.063359 3.002979 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080945 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126675 3.099905 2.524603 1.080946 0.000000 16 H 2.124431 2.515941 3.099904 1.081856 1.804897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234742 2.9700112 2.0223759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9556269166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770769581853E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028191 0.000703819 0.001485393 2 1 0.000534938 0.000046191 0.000190221 3 1 0.000291100 0.000109319 0.000116436 4 6 0.001328406 0.000049388 0.000270241 5 1 0.000057415 -0.000027891 -0.000031335 6 6 0.001328279 -0.000047726 0.000270164 7 1 0.000057369 0.000027952 -0.000031348 8 6 0.004028393 -0.000698539 0.001485410 9 1 0.000291193 -0.000108928 0.000116443 10 1 0.000534900 -0.000045497 0.000190224 11 6 -0.005398656 -0.000013069 -0.001768145 12 1 -0.000364666 0.000000736 -0.000104714 13 1 -0.000476972 0.000001306 -0.000157933 14 6 -0.005398349 0.000006076 -0.001768337 15 1 -0.000476864 -0.000001957 -0.000157943 16 1 -0.000364677 -0.000001181 -0.000104777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398656 RMS 0.001498218 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 = 0.002464438 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44171 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633602 1.503178 0.623200 2 1 0 0.626786 2.581812 0.572961 3 1 0 0.086018 1.111835 1.469774 4 6 0 1.266542 0.734481 -0.268595 5 1 0 1.821837 1.187568 -1.095117 6 6 0 1.267468 -0.732982 -0.268507 7 1 0 1.823400 -1.185467 -1.094931 8 6 0 0.635426 -1.502371 0.623329 9 1 0 0.087278 -1.111617 1.469811 10 1 0 0.629974 -2.581018 0.573218 11 6 0 -1.810805 0.663131 -0.371307 12 1 0 -1.450962 1.257457 -1.200549 13 1 0 -2.174251 1.260779 0.452771 14 6 0 -1.809855 -0.665330 -0.371627 15 1 0 -2.172454 -1.263894 0.452161 16 1 0 -1.449150 -1.258743 -1.201148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804865 0.000000 4 C 1.336715 2.128412 2.134938 0.000000 5 H 2.112848 2.480837 3.097978 1.093974 0.000000 6 C 2.489446 3.479426 2.796568 1.467464 2.163128 7 H 3.405350 4.290238 3.856656 2.163128 2.373035 8 C 3.005550 4.084503 2.802211 2.489446 3.405348 9 H 2.802208 3.838857 2.223451 2.796568 3.856656 10 H 4.084504 5.162831 3.838862 3.479426 4.290235 11 C 2.769449 3.242658 2.681204 3.079887 3.740993 12 H 2.780620 3.035835 3.084500 2.920081 3.275243 13 H 2.823445 3.099256 2.483001 3.554774 4.286029 14 C 3.415054 4.168142 3.184872 3.381466 4.140756 15 H 3.944603 4.758129 3.432247 4.042238 4.935392 16 H 3.910794 4.712413 3.887184 3.495366 4.085956 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128411 2.480836 1.079825 1.804866 0.000000 11 C 3.381637 4.141062 3.415076 3.184677 4.168218 12 H 3.495771 4.086622 3.911035 3.887096 4.712795 13 H 4.042370 4.935657 3.944410 3.431784 4.757898 14 C 3.079794 3.740890 2.769472 2.681265 3.242740 15 H 3.554475 4.285614 2.823182 2.482980 3.098882 16 H 2.919976 3.275093 2.780922 3.084846 3.036370 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126573 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099872 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123659 2.9174016 1.9973978 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361898031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762903912520E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409317 0.000476203 0.001236047 2 1 0.000429223 0.000029254 0.000152914 3 1 0.000264505 0.000075661 0.000107081 4 6 0.001287463 0.000035799 0.000247750 5 1 0.000055903 -0.000019586 -0.000024682 6 6 0.001287351 -0.000034192 0.000247696 7 1 0.000055868 0.000019645 -0.000024692 8 6 0.003409359 -0.000471735 0.001236073 9 1 0.000264561 -0.000075306 0.000107087 10 1 0.000429181 -0.000028697 0.000152917 11 6 -0.004699792 -0.000007467 -0.001493064 12 1 -0.000319620 -0.000000005 -0.000087842 13 1 -0.000427109 0.000000363 -0.000138050 14 6 -0.004699553 0.000001392 -0.001493270 15 1 -0.000427031 -0.000000946 -0.000138067 16 1 -0.000319626 -0.000000383 -0.000087898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699792 RMS 0.001291375 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 = 0.002401350 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70302 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647532 1.504894 0.628314 2 1 0 0.647031 2.583677 0.580257 3 1 0 0.099047 1.115067 1.474855 4 6 0 1.272203 0.734575 -0.267606 5 1 0 1.824897 1.186745 -1.096535 6 6 0 1.273128 -0.733068 -0.267518 7 1 0 1.826458 -1.184641 -1.096349 8 6 0 0.649356 -1.504068 0.628443 9 1 0 0.100309 -1.114831 1.474893 10 1 0 0.650218 -2.582856 0.580514 11 6 0 -1.830378 0.663042 -0.377407 12 1 0 -1.466482 1.257561 -1.204709 13 1 0 -2.195296 1.260769 0.445938 14 6 0 -1.829427 -0.665266 -0.377727 15 1 0 -2.193494 -1.263914 0.445326 16 1 0 -1.464671 -1.258865 -1.205310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804829 0.000000 4 C 1.336517 2.128119 2.134769 0.000000 5 H 2.112465 2.480004 3.097700 1.094099 0.000000 6 C 2.490454 3.480161 2.798202 1.467643 2.162731 7 H 3.405573 4.289787 3.857940 2.162731 2.371387 8 C 3.008963 4.088029 2.806977 2.490454 3.405572 9 H 2.806975 3.844247 2.229898 2.798202 3.857940 10 H 4.088030 5.166533 3.844251 3.480161 4.289785 11 C 2.803610 3.277730 2.712541 3.105347 3.761974 12 H 2.808950 3.067837 3.106646 2.941441 3.293918 13 H 2.859113 3.137984 2.518712 3.579046 4.306583 14 C 3.443406 4.195975 3.212578 3.404672 4.159413 15 H 3.971299 4.784427 3.460523 4.063654 4.952831 16 H 3.932168 4.734202 3.906924 3.513342 4.100500 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804830 0.000000 11 C 3.404842 4.159719 3.443425 3.212382 4.196048 12 H 3.513745 4.101165 3.932405 3.906833 4.734579 13 H 4.063788 4.953099 3.971105 3.460062 4.784194 14 C 3.105253 3.761870 2.803628 2.712598 3.277806 15 H 3.578745 4.306166 2.858847 2.518684 3.137608 16 H 2.941337 3.293769 2.809250 3.106991 3.068366 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328308 2.124357 2.126475 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516427 3.099837 1.081805 1.804386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030768 2.8652731 1.9726989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215728030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756143066623E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867720 0.000298708 0.001020420 2 1 0.000341519 0.000016967 0.000122935 3 1 0.000235919 0.000048399 0.000095288 4 6 0.001232740 0.000025599 0.000223395 5 1 0.000055572 -0.000012884 -0.000018186 6 6 0.001232646 -0.000024063 0.000223364 7 1 0.000055548 0.000012943 -0.000018192 8 6 0.002867637 -0.000294953 0.001020447 9 1 0.000235945 -0.000048082 0.000095291 10 1 0.000341477 -0.000016523 0.000122939 11 6 -0.004075520 -0.000003576 -0.001251362 12 1 -0.000277860 -0.000000596 -0.000072183 13 1 -0.000380102 -0.000000300 -0.000120166 14 6 -0.004075334 -0.000001681 -0.001251570 15 1 -0.000380046 -0.000000219 -0.000120186 16 1 -0.000277861 0.000000261 -0.000072233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075520 RMS 0.001109472 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 = 0.002335491 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96432 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661170 1.506100 0.633223 2 1 0 0.665779 2.584981 0.587111 3 1 0 0.112470 1.117377 1.480015 4 6 0 1.278481 0.734648 -0.266564 5 1 0 1.828467 1.186150 -1.097780 6 6 0 1.279406 -0.733134 -0.266476 7 1 0 1.830027 -1.184042 -1.097594 8 6 0 0.662993 -1.505256 0.633353 9 1 0 0.113733 -1.117123 1.480053 10 1 0 0.668964 -2.584135 0.587368 11 6 0 -1.850150 0.662964 -0.383350 12 1 0 -1.482127 1.257651 -1.208679 13 1 0 -2.217100 1.260736 0.439044 14 6 0 -1.849198 -0.665214 -0.383671 15 1 0 -2.215295 -1.263910 0.438431 16 1 0 -1.480316 -1.258974 -1.209283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336348 2.127885 2.134620 0.000000 5 H 2.112184 2.479401 3.097484 1.094194 0.000000 6 C 2.491153 3.480666 2.799350 1.467783 2.162450 7 H 3.405704 4.289434 3.858834 2.162450 2.370193 8 C 3.011356 4.090499 2.810359 2.491153 3.405704 9 H 2.810357 3.848074 2.234501 2.799350 3.858834 10 H 4.090500 5.169117 3.848077 3.480666 4.289432 11 C 2.837433 3.311471 2.744175 3.131630 3.783696 12 H 2.836909 3.098413 3.129136 2.963455 3.313223 13 H 2.895228 3.175931 2.555595 3.604682 4.328280 14 C 3.471401 4.222712 3.240231 3.428659 4.178843 15 H 3.998119 4.810058 3.489114 4.086285 4.971394 16 H 3.953027 4.754865 3.926364 3.531884 4.115715 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479400 1.079875 1.804796 0.000000 11 C 3.428829 4.179149 3.471419 3.240033 4.222781 12 H 3.532285 4.116379 3.953261 3.926270 4.755239 13 H 4.086420 4.971664 3.997925 3.488653 4.809824 14 C 3.131535 3.783592 2.837448 2.744228 3.311543 15 H 3.604380 4.327862 2.894958 2.555561 3.175551 16 H 2.963352 3.313074 2.837205 3.129479 3.098937 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 1.328179 2.124333 2.126381 0.000000 15 H 2.126382 3.099803 2.524648 1.080887 0.000000 16 H 2.124333 2.516626 3.099802 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955612 2.8137272 1.9482858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121594990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750348754930E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398964 0.000167879 0.000834726 2 1 0.000270480 0.000008398 0.000098880 3 1 0.000206497 0.000027733 0.000082066 4 6 0.001165810 0.000017916 0.000199621 5 1 0.000056058 -0.000007776 -0.000012034 6 6 0.001165734 -0.000016467 0.000199606 7 1 0.000056043 0.000007836 -0.000012037 8 6 0.002398797 -0.000164737 0.000834752 9 1 0.000206500 -0.000027456 0.000082067 10 1 0.000270440 -0.000008047 0.000098885 11 6 -0.003521537 -0.000000810 -0.001040895 12 1 -0.000239556 -0.000001107 -0.000057808 13 1 -0.000336664 -0.000000798 -0.000104430 14 6 -0.003521388 -0.000003724 -0.001041096 15 1 -0.000336624 0.000000339 -0.000104452 16 1 -0.000239555 0.000000819 -0.000057851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521537 RMS 0.000950528 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 = 0.002280382 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22562 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674488 1.506844 0.637898 2 1 0 0.683136 2.585792 0.593559 3 1 0 0.126064 1.118825 1.485099 4 6 0 1.285374 0.734706 -0.265467 5 1 0 1.832679 1.185767 -1.098777 6 6 0 1.286299 -0.733184 -0.265379 7 1 0 1.834238 -1.183655 -1.098591 8 6 0 0.676310 -1.505982 0.638028 9 1 0 0.127327 -1.118553 1.485137 10 1 0 0.686319 -2.584924 0.593816 11 6 0 -1.870104 0.662896 -0.389110 12 1 0 -1.497789 1.257728 -1.212389 13 1 0 -2.239666 1.260686 0.432094 14 6 0 -1.869151 -0.665172 -0.389433 15 1 0 -2.237858 -1.263891 0.431480 16 1 0 -1.495978 -1.259070 -1.212996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127706 2.134486 0.000000 5 H 2.111998 2.479015 3.097326 1.094259 0.000000 6 C 2.491574 3.480974 2.800045 1.467890 2.162280 7 H 3.405759 4.289188 3.859369 2.162280 2.369422 8 C 3.012826 4.092021 2.812457 2.491575 3.405758 9 H 2.812456 3.850456 2.237379 2.800046 3.859368 10 H 4.092022 5.170717 3.850458 3.480974 4.289187 11 C 2.870878 3.343980 2.775828 3.158716 3.806260 12 H 2.864334 3.127561 3.151609 2.986003 3.333182 13 H 2.931765 3.213215 2.593381 3.631687 4.351226 14 C 3.499023 4.248436 3.267630 3.453412 4.199130 15 H 4.025089 4.835136 3.517894 4.110145 4.991170 16 H 3.973287 4.774426 3.945267 3.550898 4.131613 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453581 4.199436 3.499038 3.267429 4.248503 12 H 3.551296 4.132276 3.973518 3.945170 4.774797 13 H 4.110281 4.991442 4.024895 3.517433 4.834900 14 C 3.158620 3.806156 2.870890 2.775877 3.344048 15 H 3.631383 4.350807 2.931493 2.593341 3.212833 16 H 2.985900 3.333034 2.864628 3.151950 3.128079 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328068 2.124314 2.126292 0.000000 15 H 2.126293 3.099770 2.524578 1.080883 0.000000 16 H 2.124314 2.516799 3.099769 1.081772 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897131 2.7628718 1.9241508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7081243050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745394894849E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-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 0.001997281 0.000078430 0.000675257 2 1 0.000214005 0.000002788 0.000079333 3 1 0.000177398 0.000013299 0.000068434 4 6 0.001089424 0.000012132 0.000178301 5 1 0.000056913 -0.000004144 -0.000006456 6 6 0.001089364 -0.000010780 0.000178302 7 1 0.000056906 0.000004207 -0.000006456 8 6 0.001997069 -0.000075815 0.000675282 9 1 0.000177384 -0.000013059 0.000068432 10 1 0.000213969 -0.000002509 0.000079339 11 6 -0.003032998 0.000001263 -0.000859191 12 1 -0.000204706 -0.000001604 -0.000044649 13 1 -0.000297227 -0.000001233 -0.000090919 14 6 -0.003032879 -0.000005161 -0.000859382 15 1 -0.000297200 0.000000828 -0.000090941 16 1 -0.000204703 0.000001359 -0.000044687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032998 RMS 0.000812370 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 = 0.002248642 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48693 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687467 1.507201 0.642300 2 1 0 0.699251 2.586199 0.599602 3 1 0 0.139600 1.119539 1.489955 4 6 0 1.292872 0.734752 -0.264303 5 1 0 1.837661 1.185565 -1.099448 6 6 0 1.293796 -0.733220 -0.264215 7 1 0 1.839220 -1.183447 -1.099262 8 6 0 0.689288 -1.506322 0.642430 9 1 0 0.140862 -1.119249 1.489992 10 1 0 0.702431 -2.585310 0.599860 11 6 0 -1.890221 0.662836 -0.394662 12 1 0 -1.513338 1.257794 -1.215756 13 1 0 -2.263029 1.260624 0.425078 14 6 0 -1.889268 -0.665138 -0.394986 15 1 0 -2.261219 -1.263861 0.424461 16 1 0 -1.511526 -1.259154 -1.216366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804724 0.000000 4 C 1.336085 2.127575 2.134366 0.000000 5 H 2.111891 2.478815 3.097221 1.094300 0.000000 6 C 2.491765 3.481122 2.800357 1.467972 2.162207 7 H 3.405754 4.289044 3.859598 2.162207 2.369012 8 C 3.013524 4.092758 2.813468 2.491765 3.405754 9 H 2.813467 3.851615 2.238788 2.800357 3.859597 10 H 4.092759 5.171511 3.851617 3.481122 4.289043 11 C 2.903915 3.375389 2.807229 3.186573 3.829761 12 H 2.891041 3.155270 3.173671 3.008929 3.353795 13 H 2.968739 3.250032 2.631824 3.660085 4.375554 14 C 3.526270 4.273269 3.294598 3.478906 4.220352 15 H 4.052282 4.859837 3.546802 4.135265 5.012265 16 H 3.992861 4.792914 3.963404 3.570257 4.148178 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804725 0.000000 11 C 3.479074 4.220658 3.526283 3.294396 4.273333 12 H 3.570654 4.148840 3.993088 3.963304 4.793281 13 H 4.135402 5.012539 4.052087 3.546340 4.859600 14 C 3.186477 3.829657 2.903924 2.807274 3.375453 15 H 3.659780 4.375134 2.968466 2.631779 3.249649 16 H 3.008826 3.353647 2.891332 3.174009 3.155784 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099738 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853712 2.7128126 1.9002704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4094140310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741168443961E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655897 0.000023373 0.000538706 2 1 0.000169654 -0.000000502 0.000063120 3 1 0.000149618 0.000004247 0.000055249 4 6 0.001007009 0.000007749 0.000160382 5 1 0.000057719 -0.000001779 -0.000001628 6 6 0.001006969 -0.000006502 0.000160397 7 1 0.000057720 0.000001843 -0.000001624 8 6 0.001655665 -0.000021205 0.000538726 9 1 0.000149593 -0.000004045 0.000055244 10 1 0.000169622 0.000000724 0.000063126 11 6 -0.002604660 0.000002982 -0.000703531 12 1 -0.000173193 -0.000002163 -0.000032532 13 1 -0.000261939 -0.000001702 -0.000079670 14 6 -0.002604561 -0.000006322 -0.000703709 15 1 -0.000261921 0.000001346 -0.000079692 16 1 -0.000173190 0.000001956 -0.000032565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604660 RMS 0.000692784 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 = 0.002262405 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74824 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700091 1.507268 0.646386 2 1 0 0.714287 2.586307 0.605207 3 1 0 0.152853 1.119695 1.494436 4 6 0 1.300961 0.734789 -0.263054 5 1 0 1.843540 1.185501 -1.099719 6 6 0 1.301885 -0.733247 -0.262966 7 1 0 1.845100 -1.183376 -1.099531 8 6 0 0.701909 -1.506373 0.646515 9 1 0 0.154112 -1.119387 1.494472 10 1 0 0.717465 -2.585398 0.605465 11 6 0 -1.910483 0.662783 -0.399978 12 1 0 -1.528608 1.257850 -1.218676 13 1 0 -2.287264 1.260555 0.417963 14 6 0 -1.909530 -0.665110 -0.400303 15 1 0 -2.285452 -1.263824 0.417345 16 1 0 -1.526796 -1.259227 -1.219290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111845 2.478758 3.097158 1.094322 0.000000 6 C 2.491783 3.481153 2.800379 1.468036 2.162207 7 H 3.405707 4.288984 3.859598 2.162207 2.368878 8 C 3.013642 4.092907 2.813657 2.491783 3.405707 9 H 2.813656 3.851850 2.239082 2.800380 3.859598 10 H 4.092907 5.171705 3.851852 3.481153 4.288983 11 C 2.936517 3.405842 2.838121 3.215168 3.854292 12 H 2.916807 3.181497 3.194898 3.032040 3.375021 13 H 3.006216 3.286637 2.670732 3.689929 4.401424 14 C 3.553154 4.297345 3.320992 3.505111 4.242579 15 H 4.079814 4.884387 3.575839 4.161701 5.034804 16 H 4.011642 4.810340 3.980553 3.589804 4.165352 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127482 2.478757 1.079917 1.804684 0.000000 11 C 3.505279 4.242886 3.553165 3.320787 4.297407 12 H 3.590200 4.166015 4.011867 3.980449 4.810705 13 H 4.161839 5.035079 4.079618 3.575376 4.884148 14 C 3.215072 3.854188 2.936523 2.838161 3.405903 15 H 3.689624 4.401005 3.005941 2.670682 3.286252 16 H 3.031938 3.374874 2.917094 3.195233 3.182006 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327893 2.124291 2.126130 0.000000 15 H 2.126131 3.099713 2.524380 1.080891 0.000000 16 H 2.124291 2.517078 3.099712 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823385 2.6636474 1.8766108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1158081473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737569178575E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-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 0.001367505 -0.000005424 0.000422298 2 1 0.000134998 -0.000002059 0.000049439 3 1 0.000123903 -0.000000598 0.000043107 4 6 0.000922137 0.000004416 0.000145844 5 1 0.000058178 -0.000000409 0.000002365 6 6 0.000922115 -0.000003276 0.000145871 7 1 0.000058185 0.000000475 0.000002372 8 6 0.001367277 0.000007213 0.000422315 9 1 0.000123873 0.000000766 0.000043101 10 1 0.000134971 0.000002235 0.000049445 11 6 -0.002231004 0.000004626 -0.000571061 12 1 -0.000144881 -0.000002872 -0.000021189 13 1 -0.000230735 -0.000002317 -0.000070724 14 6 -0.002230918 -0.000007481 -0.000571223 15 1 -0.000230724 0.000002006 -0.000070744 16 1 -0.000144878 0.000002699 -0.000021217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231004 RMS 0.000589637 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 = 0.002395191 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00955 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712342 1.507148 0.650105 2 1 0 0.728399 2.586220 0.610313 3 1 0 0.165610 1.119491 1.498405 4 6 0 1.309625 0.734818 -0.261694 5 1 0 1.850433 1.185528 -1.099518 6 6 0 1.310548 -0.733266 -0.261605 7 1 0 1.851993 -1.183396 -1.099330 8 6 0 0.714158 -1.506237 0.650235 9 1 0 0.166866 -1.119165 1.498441 10 1 0 0.731574 -2.585292 0.610572 11 6 0 -1.930873 0.662735 -0.405028 12 1 0 -1.543390 1.257895 -1.221021 13 1 0 -2.312497 1.260482 0.410698 14 6 0 -1.929919 -0.665088 -0.405355 15 1 0 -2.310683 -1.263786 0.410077 16 1 0 -1.541578 -1.259290 -1.221638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478794 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800219 1.468084 2.162254 7 H 3.405635 4.288979 3.859456 2.162254 2.368925 8 C 3.013385 4.092676 2.813315 2.491690 3.405635 9 H 2.813315 3.851489 2.238657 2.800219 3.859456 10 H 4.092676 5.171512 3.851490 3.481109 4.288979 11 C 2.968657 3.435467 2.868262 3.244467 3.879935 12 H 2.941354 3.206127 3.214827 3.055096 3.396768 13 H 3.044307 3.323322 2.709981 3.721317 4.429035 14 C 3.579685 4.320791 3.346680 3.531999 4.265876 15 H 4.107842 4.909038 3.605065 4.189549 5.058942 16 H 4.029485 4.826674 3.996464 3.609337 4.183035 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097126 1.081114 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.532166 4.266184 3.579693 3.346471 4.320850 12 H 3.609732 4.183699 4.029708 3.996356 4.827037 13 H 4.189687 5.059219 4.107645 3.604601 4.908798 14 C 3.244370 3.879833 2.968660 2.868297 3.435525 15 H 3.721011 4.428616 3.044030 2.709926 3.322936 16 H 3.054994 3.396622 2.941638 3.215158 3.206633 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099693 2.524269 1.080902 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804154 2.6154649 1.8531380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8270545441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734508716829E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.36D-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 0.001124855 -0.000016330 0.000323771 2 1 0.000107865 -0.000002443 0.000037846 3 1 0.000100710 -0.000002532 0.000032312 4 6 0.000838051 0.000001892 0.000133950 5 1 0.000058127 0.000000256 0.000005545 6 6 0.000838045 -0.000000856 0.000133986 7 1 0.000058138 -0.000000190 0.000005555 8 6 0.001124647 0.000017801 0.000323784 9 1 0.000100679 0.000002669 0.000032304 10 1 0.000107843 0.000002584 0.000037852 11 6 -0.001906521 0.000006481 -0.000458933 12 1 -0.000119649 -0.000003863 -0.000010244 13 1 -0.000203351 -0.000003223 -0.000064180 14 6 -0.001906448 -0.000008915 -0.000459080 15 1 -0.000203345 0.000002951 -0.000064199 16 1 -0.000119647 0.000003719 -0.000010268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906521 RMS 0.000500977 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002831042 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27085 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724198 1.506934 0.653406 2 1 0 0.741712 2.586034 0.614847 3 1 0 0.177668 1.119110 1.501733 4 6 0 1.318854 0.734842 -0.260201 5 1 0 1.858452 1.185603 -1.098781 6 6 0 1.319778 -0.733279 -0.260112 7 1 0 1.860014 -1.183462 -1.098591 8 6 0 0.726012 -1.506007 0.653535 9 1 0 0.178919 -1.118768 1.501767 10 1 0 0.744885 -2.585089 0.615107 11 6 0 -1.951365 0.662692 -0.409778 12 1 0 -1.557418 1.257931 -1.222623 13 1 0 -2.338903 1.260409 0.403197 14 6 0 -1.950410 -0.665072 -0.410106 15 1 0 -2.337087 -1.263748 0.402574 16 1 0 -1.555605 -1.259341 -1.223243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804599 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478878 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799974 1.468121 2.162324 7 H 3.405554 4.289005 3.859250 2.162323 2.369065 8 C 3.012941 4.092253 2.812713 2.491542 3.405554 9 H 2.812713 3.850833 2.237878 2.799974 3.859250 10 H 4.092254 5.171123 3.850834 3.481027 4.289005 11 C 3.000290 3.464356 2.897408 3.274433 3.906772 12 H 2.964331 3.228955 3.232941 3.077795 3.418879 13 H 3.083174 3.360396 2.749523 3.754398 4.458623 14 C 3.605855 4.343701 3.371520 3.559539 4.290303 15 H 4.136551 4.934053 3.634578 4.218950 5.084873 16 H 4.046182 4.841813 4.010831 3.628600 4.201075 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559706 4.290613 3.605861 3.371308 4.343758 12 H 3.628994 4.201741 4.046402 4.010719 4.842174 13 H 4.219089 5.085153 4.136354 3.634111 4.933812 14 C 3.274337 3.906670 3.000290 2.897438 3.464411 15 H 3.754093 4.458206 3.082896 2.749461 3.360009 16 H 3.077693 3.418736 2.964611 3.233268 3.229457 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803889 0.000000 14 C 1.327764 2.124279 2.125997 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099678 1.081767 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794370 2.5683500 1.8298306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5430531830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731909186600E-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=1.38D-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=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921205 -0.000016910 0.000241149 2 1 0.000086464 -0.000002162 0.000028126 3 1 0.000080254 -0.000002752 0.000022914 4 6 0.000757365 0.000000037 0.000123713 5 1 0.000057513 0.000000483 0.000008024 6 6 0.000757375 0.000000898 0.000123760 7 1 0.000057529 -0.000000417 0.000008037 8 6 0.000921019 0.000018113 0.000241156 9 1 0.000080222 0.000002862 0.000022903 10 1 0.000086447 0.000002276 0.000028133 11 6 -0.001625933 0.000008899 -0.000364431 12 1 -0.000097444 -0.000005332 0.000000830 13 1 -0.000179355 -0.000004630 -0.000060273 14 6 -0.001625864 -0.000010969 -0.000364562 15 1 -0.000179353 0.000004393 -0.000060289 16 1 -0.000097444 0.000005213 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625933 RMS 0.000425063 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 = 0.003982972 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53215 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735622 1.506697 0.656233 2 1 0 0.754310 2.585821 0.618743 3 1 0 0.188826 1.118691 1.504289 4 6 0 1.328643 0.734863 -0.258559 5 1 0 1.867707 1.185692 -1.097446 6 6 0 1.329567 -0.733287 -0.258469 7 1 0 1.869272 -1.183540 -1.097253 8 6 0 0.737434 -1.505755 0.656363 9 1 0 0.190072 -1.118334 1.504321 10 1 0 0.757480 -2.584860 0.619004 11 6 0 -1.971927 0.662653 -0.414188 12 1 0 -1.570353 1.257955 -1.223265 13 1 0 -2.366720 1.260337 0.395341 14 6 0 -1.970972 -0.665059 -0.414518 15 1 0 -2.364903 -1.263714 0.394714 16 1 0 -1.568539 -1.259381 -1.223889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127337 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799719 1.468150 2.162396 7 H 3.405474 4.289040 3.859040 2.162396 2.369233 8 C 3.012453 4.091784 2.812057 2.491381 3.405474 9 H 2.812057 3.850114 2.237026 2.799719 3.859039 10 H 4.091784 5.170682 3.850115 3.480934 4.289040 11 C 3.031342 3.492548 2.925300 3.305027 3.934870 12 H 2.985281 3.249657 3.248638 3.099752 3.441120 13 H 3.123025 3.398182 2.789381 3.789382 4.490474 14 C 3.631623 4.366120 3.395337 3.587696 4.315915 15 H 4.166152 4.959697 3.664497 4.250101 5.112838 16 H 4.061429 4.855563 4.023246 3.647264 4.219260 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804559 0.000000 11 C 3.587863 4.316228 3.631626 3.395119 4.366176 12 H 3.647658 4.219929 4.061647 4.023129 4.855923 13 H 4.250241 5.113121 4.165954 3.664028 4.959455 14 C 3.304930 3.934771 3.031339 2.925323 3.492600 15 H 3.789078 4.490059 3.122745 2.789312 3.397795 16 H 3.099650 3.440979 2.985558 3.248959 3.250156 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793064 2.5223919 1.8066919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2640394756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729701858303E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750633 -0.000013050 0.000172510 2 1 0.000069403 -0.000001628 0.000020151 3 1 0.000062574 -0.000002183 0.000014778 4 6 0.000681912 -0.000001174 0.000114338 5 1 0.000056355 0.000000468 0.000009987 6 6 0.000681946 0.000002014 0.000114398 7 1 0.000056376 -0.000000402 0.000010004 8 6 0.000750468 0.000014029 0.000172509 9 1 0.000062540 0.000002269 0.000014764 10 1 0.000069392 0.000001720 0.000020158 11 6 -0.001384335 0.000012381 -0.000285041 12 1 -0.000078356 -0.000007590 0.000012790 13 1 -0.000158138 -0.000006864 -0.000059473 14 6 -0.001384269 -0.000014139 -0.000285159 15 1 -0.000158141 0.000006659 -0.000059486 16 1 -0.000078360 0.000007491 0.000012774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384335 RMS 0.000360366 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 = 0.006571016 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79343 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746562 1.506481 0.658533 2 1 0 0.766226 2.585626 0.621949 3 1 0 0.198881 1.118320 1.505935 4 6 0 1.338989 0.734880 -0.256761 5 1 0 1.878305 1.185775 -1.095451 6 6 0 1.339914 -0.733292 -0.256670 7 1 0 1.879875 -1.183610 -1.095255 8 6 0 0.748371 -1.505525 0.658663 9 1 0 0.200120 -1.117949 1.505964 10 1 0 0.769395 -2.584649 0.622212 11 6 0 -1.992510 0.662617 -0.418207 12 1 0 -1.581761 1.257969 -1.222664 13 1 0 -2.396248 1.260269 0.386958 14 6 0 -1.991554 -0.665049 -0.418538 15 1 0 -2.394429 -1.263685 0.386329 16 1 0 -1.579947 -1.259407 -1.223291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480848 2.799500 1.468172 2.162460 7 H 3.405402 4.289073 3.858861 2.162460 2.369385 8 C 3.012007 4.091355 2.811472 2.491234 3.405402 9 H 2.811471 3.849471 2.236269 2.799499 3.858861 10 H 4.091355 5.170276 3.849471 3.480848 4.289073 11 C 3.061698 3.520016 2.951641 3.336192 3.964286 12 H 3.003623 3.267769 3.261203 3.120477 3.463157 13 H 3.164116 3.437009 2.829656 3.826540 4.524919 14 C 3.656899 4.388036 3.417896 3.616420 4.342761 15 H 4.196873 4.986226 3.694959 4.283251 5.143130 16 H 4.074806 4.867619 4.033174 3.664908 4.237306 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616588 4.343077 3.656901 3.417672 4.388090 12 H 3.665303 4.237979 4.075022 4.033051 4.867979 13 H 4.283392 5.143416 4.196674 3.694486 4.985984 14 C 3.336097 3.964191 3.061691 2.951655 3.520066 15 H 3.826236 4.524509 3.163834 2.829578 3.436622 16 H 3.120375 3.463019 3.003895 3.261516 3.268265 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803962 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800109 2.4776976 1.7837572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9907286909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727825872490E-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=1.56D-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 0.000608151 -0.000008579 0.000115835 2 1 0.000055663 -0.000001111 0.000013759 3 1 0.000047604 -0.000001401 0.000007655 4 6 0.000612789 -0.000001691 0.000105481 5 1 0.000054695 0.000000324 0.000011673 6 6 0.000612845 0.000002444 0.000105554 7 1 0.000054722 -0.000000260 0.000011695 8 6 0.000608002 0.000009372 0.000115825 9 1 0.000047569 0.000001466 0.000007635 10 1 0.000055657 0.000001186 0.000013769 11 6 -0.001177305 0.000017695 -0.000218498 12 1 -0.000062711 -0.000011134 0.000026744 13 1 -0.000138856 -0.000010431 -0.000062622 14 6 -0.001177240 -0.000019186 -0.000218606 15 1 -0.000138866 0.000010257 -0.000062630 16 1 -0.000062719 0.000011048 0.000026731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177305 RMS 0.000305562 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 = 0.011469383 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05470 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756944 1.506304 0.660245 2 1 0 0.777448 2.585467 0.624428 3 1 0 0.207619 1.118027 1.506527 4 6 0 1.349887 0.734895 -0.254809 5 1 0 1.890344 1.185842 -1.092740 6 6 0 1.350813 -0.733293 -0.254716 7 1 0 1.891921 -1.183663 -1.092538 8 6 0 0.758750 -1.505334 0.660374 9 1 0 0.208850 -1.117644 1.506552 10 1 0 0.780616 -2.584475 0.624694 11 6 0 -2.013038 0.662585 -0.421774 12 1 0 -1.591107 1.257969 -1.220454 13 1 0 -2.427843 1.260207 0.377818 14 6 0 -2.012082 -0.665043 -0.422107 15 1 0 -2.426023 -1.263664 0.377185 16 1 0 -1.589291 -1.259418 -1.221085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804489 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 H 3.405340 4.289098 3.858729 2.162512 2.369506 8 C 3.011639 4.091002 2.811005 2.491110 3.405340 9 H 2.811005 3.848958 2.235672 2.799332 3.858729 10 H 4.091002 5.169942 3.848958 3.480777 4.289098 11 C 3.091186 3.546664 2.976087 3.367844 3.995046 12 H 3.018616 3.282665 3.269775 3.139350 3.484539 13 H 3.206743 3.477215 2.870516 3.866188 4.562326 14 C 3.681540 4.409368 3.438901 3.645634 4.370864 15 H 4.228963 5.013897 3.726116 4.318698 5.176078 16 H 4.085760 4.877552 4.039926 3.680997 4.254836 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081070 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.645803 4.371186 3.681539 3.438669 4.409422 12 H 3.681395 4.255516 4.085975 4.039795 4.877911 13 H 4.318840 5.176370 4.228763 3.725636 5.013655 14 C 3.367749 3.994957 3.091175 2.976090 3.546713 15 H 3.865887 4.561921 3.206460 2.870426 3.476829 16 H 3.139249 3.484408 3.018884 3.270078 3.283159 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 H 1.081000 1.804053 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.125871 3.099705 2.523871 1.081001 0.000000 16 H 2.124277 2.517388 3.099704 1.081850 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816197 2.4344091 1.7610996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7244163076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726227033907E-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 0.000489684 -0.000005471 0.000069014 2 1 0.000044518 -0.000000749 0.000008730 3 1 0.000035235 -0.000000656 0.000001228 4 6 0.000550470 -0.000001383 0.000097275 5 1 0.000052567 0.000000085 0.000013353 6 6 0.000550553 0.000002056 0.000097364 7 1 0.000052599 -0.000000022 0.000013384 8 6 0.000489545 0.000006112 0.000068993 9 1 0.000035197 0.000000703 0.000001200 10 1 0.000044517 0.000000809 0.000008741 11 6 -0.001000938 0.000026009 -0.000162803 12 1 -0.000051217 -0.000016731 0.000044306 13 1 -0.000120305 -0.000016114 -0.000071088 14 6 -0.001000866 -0.000027274 -0.000162901 15 1 -0.000120324 0.000015974 -0.000071095 16 1 -0.000051235 0.000016651 0.000044299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000938 RMS 0.000259566 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 = 0.020511785 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31595 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766672 1.506166 0.661305 2 1 0 0.787923 2.585344 0.626149 3 1 0 0.214821 1.117812 1.505914 4 6 0 1.361313 0.734909 -0.252715 5 1 0 1.903900 1.185893 -1.089257 6 6 0 1.362242 -0.733293 -0.252620 7 1 0 1.905487 -1.183699 -1.089046 8 6 0 0.768475 -1.505184 0.661434 9 1 0 0.216040 -1.117419 1.505931 10 1 0 0.791092 -2.584339 0.626417 11 6 0 -2.033398 0.662556 -0.424816 12 1 0 -1.597748 1.257955 -1.216170 13 1 0 -2.461895 1.260150 0.367611 14 6 0 -2.032441 -0.665039 -0.425151 15 1 0 -2.460074 -1.263652 0.366975 16 1 0 -1.595931 -1.259411 -1.216804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133972 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480722 2.799215 1.468202 2.162551 7 H 3.405290 4.289117 3.858642 2.162551 2.369593 8 C 3.011351 4.090727 2.810656 2.491012 3.405290 9 H 2.810656 3.848574 2.235231 2.799215 3.858642 10 H 4.090727 5.169684 3.848574 3.480722 4.289117 11 C 3.119572 3.572323 2.998244 3.399841 4.027118 12 H 3.029356 3.293558 3.273344 3.155608 3.504688 13 H 3.251219 3.519133 2.912182 3.908658 4.603058 14 C 3.705341 4.429975 3.457999 3.675208 4.400201 15 H 4.262676 5.042958 3.758140 4.356749 5.212020 16 H 4.093605 4.884811 4.042673 3.694871 4.271369 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675380 4.400531 3.705338 3.457755 4.430029 12 H 3.695272 4.272059 4.093818 4.042532 4.885171 13 H 4.356894 5.212320 4.262476 3.757652 5.042718 14 C 3.399749 4.027038 3.119557 2.998232 3.572372 15 H 3.908360 4.602663 3.250934 2.912077 3.518750 16 H 3.155509 3.504566 3.029620 3.273635 3.294051 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081050 1.804195 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081051 0.000000 16 H 2.124283 2.517366 3.099751 1.081912 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842654 2.3927240 1.7388327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4670497387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724856629161E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391940 -0.000004445 0.000029976 2 1 0.000035464 -0.000000578 0.000004806 3 1 0.000025340 0.000000015 -0.000004842 4 6 0.000495021 -0.000000104 0.000090153 5 1 0.000049990 -0.000000270 0.000015321 6 6 0.000495134 0.000000703 0.000090264 7 1 0.000050024 0.000000334 0.000015363 8 6 0.000391804 0.000004963 0.000029941 9 1 0.000025304 0.000000015 -0.000004882 10 1 0.000035465 0.000000627 0.000004818 11 6 -0.000851842 0.000039021 -0.000116228 12 1 -0.000045162 -0.000025508 0.000067699 13 1 -0.000100750 -0.000025052 -0.000086883 14 6 -0.000851757 -0.000040094 -0.000116321 15 1 -0.000100783 0.000024950 -0.000086883 16 1 -0.000045193 0.000025423 0.000067698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851842 RMS 0.000221609 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 = 0.036710928 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57716 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775630 1.506061 0.661650 2 1 0 0.797566 2.585253 0.627080 3 1 0 0.220272 1.117658 1.503950 4 6 0 1.373217 0.734921 -0.250499 5 1 0 1.918996 1.185932 -1.084958 6 6 0 1.374149 -0.733290 -0.250401 7 1 0 1.920597 -1.183719 -1.084737 8 6 0 0.777430 -1.505067 0.661778 9 1 0 0.221476 -1.117257 1.503958 10 1 0 0.800736 -2.584235 0.627351 11 6 0 -2.053429 0.662529 -0.427253 12 1 0 -1.600977 1.257924 -1.209252 13 1 0 -2.498764 1.260102 0.355948 14 6 0 -2.052471 -0.665038 -0.427590 15 1 0 -2.496942 -1.263651 0.355309 16 1 0 -1.599160 -1.259382 -1.209889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804440 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094353 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 H 3.405251 4.289134 3.858593 2.162581 2.369652 8 C 3.011128 4.090517 2.810403 2.490935 3.405251 9 H 2.810403 3.848295 2.234915 2.799141 3.858593 10 H 4.090517 5.169489 3.848295 3.480682 4.289134 11 C 3.146558 3.596756 3.017681 3.431965 4.060380 12 H 3.034816 3.299534 3.270793 3.168371 3.522903 13 H 3.297818 3.563050 2.954887 3.954217 4.647399 14 C 3.728038 4.449655 3.474796 3.704940 4.430662 15 H 4.298241 5.073628 3.791208 4.397661 5.251222 16 H 4.097556 4.888760 4.040492 3.705766 4.286326 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804441 0.000000 11 C 3.705115 4.431004 3.728032 3.474537 4.449710 12 H 3.706171 4.287028 4.097766 4.040338 4.889122 13 H 4.397809 5.251532 4.298039 3.790709 5.073390 14 C 3.431876 4.060312 3.146539 3.017650 3.596805 15 H 3.953923 4.647017 3.297531 2.954763 3.562671 16 H 3.168273 3.522793 3.035075 3.271068 3.300028 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804405 0.000000 14 C 1.327567 2.124293 2.125858 0.000000 15 H 2.125859 3.099829 2.523754 1.081121 0.000000 16 H 2.124294 2.517307 3.099829 1.082002 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881156 2.3529113 1.7171150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2212606056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670337759E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000312275 -0.000005588 -0.000003114 2 1 0.000028136 -0.000000591 0.000001741 3 1 0.000017804 0.000000677 -0.000010863 4 6 0.000446279 0.000002319 0.000084632 5 1 0.000046959 -0.000000784 0.000017829 6 6 0.000446421 -0.000001791 0.000084769 7 1 0.000046995 0.000000849 0.000017888 8 6 0.000312136 0.000006010 -0.000003168 9 1 0.000017769 -0.000000660 -0.000010921 10 1 0.000028141 0.000000632 0.000001755 11 6 -0.000727118 0.000058890 -0.000077332 12 1 -0.000046546 -0.000038906 0.000099568 13 1 -0.000077796 -0.000038701 -0.000112473 14 6 -0.000727009 -0.000059804 -0.000077423 15 1 -0.000077848 0.000038647 -0.000112464 16 1 -0.000046597 0.000038801 0.000099575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727118 RMS 0.000191442 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 = 0.064484669 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83834 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783698 1.505980 0.661229 2 1 0 0.806278 2.585186 0.627198 3 1 0 0.223802 1.117548 1.500531 4 6 0 1.385498 0.734932 -0.248187 5 1 0 1.935564 1.185961 -1.079832 6 6 0 1.386435 -0.733286 -0.248086 7 1 0 1.937184 -1.183728 -1.079596 8 6 0 0.785494 -1.504976 0.661354 9 1 0 0.224987 -1.117141 1.500526 10 1 0 0.809451 -2.584157 0.627474 11 6 0 -2.072918 0.662505 -0.429010 12 1 0 -1.600133 1.257872 -1.199086 13 1 0 -2.538667 1.260062 0.342372 14 6 0 -2.071959 -0.665038 -0.429348 15 1 0 -2.536843 -1.263662 0.341730 16 1 0 -1.598315 -1.259330 -1.199727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111989 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 H 3.405222 4.289150 3.858576 2.162604 2.369690 8 C 3.010957 4.090357 2.810222 2.490875 3.405222 9 H 2.810222 3.848094 2.234689 2.799100 3.858575 10 H 4.090357 5.169343 3.848094 3.480655 4.289150 11 C 3.171801 3.619675 3.033993 3.463897 4.094570 12 H 3.033971 3.299680 3.261037 3.176739 3.538439 13 H 3.346678 3.609119 2.998813 4.002949 4.695413 14 C 3.749327 4.468165 3.488920 3.734534 4.462014 15 H 4.335780 5.106034 3.825460 4.441525 5.293762 16 H 4.096838 4.888765 4.032499 3.712903 4.299084 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804426 0.000000 11 C 3.734713 4.462371 3.749317 3.488640 4.468223 12 H 3.713314 4.299803 4.097046 4.032326 4.889131 13 H 4.441678 5.294087 4.335577 3.824944 5.105800 14 C 3.463813 4.094520 3.171776 3.033937 3.619725 15 H 4.002660 4.695049 3.346388 2.998663 3.608745 16 H 3.176645 3.538347 3.034223 3.261290 3.300176 11 12 13 14 15 11 C 0.000000 12 H 1.082130 0.000000 13 H 1.081216 1.804700 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125884 3.099947 2.523725 1.081216 0.000000 16 H 2.124312 2.517203 3.099947 1.082130 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933358 2.3153033 1.6961460 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9902459119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627483330E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-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 0.000248496 -0.000008690 -0.000031646 2 1 0.000022259 -0.000000757 -0.000000668 3 1 0.000012470 0.000001389 -0.000017001 4 6 0.000403980 0.000005906 0.000081046 5 1 0.000043503 -0.000001481 0.000021010 6 6 0.000404159 -0.000005448 0.000081220 7 1 0.000043538 0.000001550 0.000021097 8 6 0.000248346 0.000009043 -0.000031727 9 1 0.000012439 -0.000001385 -0.000017087 10 1 0.000022266 0.000000791 -0.000000651 11 6 -0.000624256 0.000087693 -0.000044966 12 1 -0.000057895 -0.000058318 0.000142107 13 1 -0.000048571 -0.000058456 -0.000149908 14 6 -0.000624110 -0.000088477 -0.000045061 15 1 -0.000048652 0.000058466 -0.000149889 16 1 -0.000057974 0.000058173 0.000142125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624256 RMS 0.000169626 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 = 0.106197632 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09947 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790778 1.505919 0.660022 2 1 0 0.813977 2.585137 0.626507 3 1 0 0.225344 1.117469 1.495631 4 6 0 1.398003 0.734942 -0.245814 5 1 0 1.953410 1.185983 -1.073913 6 6 0 1.398946 -0.733281 -0.245707 7 1 0 1.955058 -1.183729 -1.073656 8 6 0 0.792569 -1.504905 0.660145 9 1 0 0.226502 -1.117060 1.495608 10 1 0 0.817154 -2.584098 0.626788 11 6 0 -2.091627 0.662482 -0.430039 12 1 0 -1.594792 1.257798 -1.185101 13 1 0 -2.581534 1.260032 0.326415 14 6 0 -2.090668 -0.665039 -0.430378 15 1 0 -2.579709 -1.263684 0.325769 16 1 0 -1.592972 -1.259250 -1.185745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112013 2.479389 3.097332 1.094378 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162621 7 H 3.405201 4.289169 3.858583 2.162622 2.369713 8 C 3.010825 4.090237 2.810094 2.490829 3.405201 9 H 2.810094 3.847951 2.234529 2.799085 3.858582 10 H 4.090237 5.169236 3.847951 3.480639 4.289169 11 C 3.194977 3.640800 3.046895 3.495241 4.129280 12 H 3.026051 3.293314 3.243287 3.180009 3.550670 13 H 3.397682 3.657246 3.044003 4.054612 4.746801 14 C 3.768921 4.485267 3.500109 3.763621 4.493884 15 H 4.375227 5.140134 3.860931 4.488141 5.339396 16 H 4.090877 4.884360 4.018065 3.715670 4.309118 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763807 4.494263 3.768906 3.499801 4.485329 12 H 3.716090 4.309862 4.091082 4.017868 4.884731 13 H 4.488301 5.339741 4.375022 3.860394 5.139907 14 C 3.495164 4.129255 3.194944 3.046805 3.640854 15 H 4.054332 4.746461 3.397389 3.043820 3.656882 16 H 3.179920 3.550603 3.026295 3.243510 3.293814 11 12 13 14 15 11 C 0.000000 12 H 1.082297 0.000000 13 H 1.081340 1.805089 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125932 3.100107 2.523717 1.081340 0.000000 16 H 2.124336 2.517049 3.100107 1.082297 1.805089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000443 2.2802382 1.6761403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7773008592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691002480E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198668 -0.000013261 -0.000056362 2 1 0.000017621 -0.000001030 -0.000002569 3 1 0.000009075 0.000002156 -0.000023157 4 6 0.000367820 0.000010434 0.000079357 5 1 0.000039737 -0.000002326 0.000024747 6 6 0.000368041 -0.000010049 0.000079582 7 1 0.000039766 0.000002403 0.000024873 8 6 0.000198500 0.000013574 -0.000056480 9 1 0.000009054 -0.000002168 -0.000023283 10 1 0.000017629 0.000001061 -0.000002547 11 6 -0.000540963 0.000126105 -0.000018285 12 1 -0.000081346 -0.000084195 0.000195210 13 1 -0.000010628 -0.000084762 -0.000198986 14 6 -0.000540765 -0.000126784 -0.000018389 15 1 -0.000010746 0.000084855 -0.000198953 16 1 -0.000081464 0.000083987 0.000195243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540963 RMS 0.000157494 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 = 0.169729761 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36059 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796838 1.505872 0.658067 2 1 0 0.820637 2.585104 0.625055 3 1 0 0.224994 1.117414 1.489345 4 6 0 1.410546 0.734953 -0.243417 5 1 0 1.972213 1.186000 -1.067298 6 6 0 1.411499 -0.733276 -0.243302 7 1 0 1.973898 -1.183723 -1.067014 8 6 0 0.798622 -1.504851 0.658187 9 1 0 0.226117 -1.117005 1.489296 10 1 0 0.823822 -2.584056 0.625343 11 6 0 -2.109355 0.662462 -0.430343 12 1 0 -1.584990 1.257700 -1.166914 13 1 0 -2.626906 1.260011 0.307684 14 6 0 -2.108395 -0.665042 -0.430684 15 1 0 -2.625080 -1.263718 0.307036 16 1 0 -1.583169 -1.259142 -1.167560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112039 2.479451 3.097403 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 H 3.405186 4.289191 3.858609 2.162636 2.369724 8 C 3.010724 4.090148 2.810008 2.490795 3.405186 9 H 2.810008 3.847853 2.234419 2.799091 3.858608 10 H 4.090148 5.169161 3.847853 3.480633 4.289191 11 C 3.215888 3.659954 3.056364 3.525606 4.164013 12 H 3.010855 3.280273 3.217364 3.177947 3.559320 13 H 3.450397 3.707040 3.090305 4.108578 4.800828 14 C 3.786638 4.500806 3.508327 3.791833 4.525814 15 H 4.416263 5.175667 3.897507 4.536955 5.387487 16 H 4.079541 4.875446 3.997075 3.713864 4.316192 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804413 0.000000 11 C 3.792028 4.526224 3.786617 3.507983 4.500875 12 H 3.714295 4.316967 4.079741 3.996846 4.875822 13 H 4.537123 5.387859 4.416056 3.896941 5.175450 14 C 3.525538 4.164019 3.215846 3.056230 3.660014 15 H 4.108309 4.800521 3.450100 3.090079 3.706688 16 H 3.177864 3.559287 3.011088 3.217546 3.280778 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.081484 1.805556 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523730 1.081484 0.000000 16 H 2.124364 2.516842 3.100300 1.082499 1.805556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082639 2.2479451 1.6572703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5849054729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828420898E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160928 -0.000018463 -0.000077250 2 1 0.000014041 -0.000001342 -0.000004061 3 1 0.000007217 0.000002911 -0.000028880 4 6 0.000337440 0.000015308 0.000079044 5 1 0.000035899 -0.000003217 0.000028602 6 6 0.000337719 -0.000014998 0.000079344 7 1 0.000035927 0.000003306 0.000028786 8 6 0.000160729 0.000018759 -0.000077422 9 1 0.000007200 -0.000002939 -0.000029067 10 1 0.000014057 0.000001372 -0.000004029 11 6 -0.000475004 0.000171801 0.000003261 12 1 -0.000117023 -0.000114967 0.000254522 13 1 0.000036482 -0.000116036 -0.000255307 14 6 -0.000474745 -0.000172398 0.000003143 15 1 0.000036319 0.000116229 -0.000255257 16 1 -0.000117186 0.000114675 0.000254572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475004 RMS 0.000155818 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 = 0.248476010 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62172 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801948 1.505838 0.655467 2 1 0 0.826328 2.585083 0.622943 3 1 0 0.223041 1.117380 1.481893 4 6 0 1.422954 0.734963 -0.241026 5 1 0 1.991579 1.186014 -1.060141 6 6 0 1.423920 -0.733271 -0.240901 7 1 0 1.993318 -1.183712 -1.059815 8 6 0 0.803723 -1.504810 0.655580 9 1 0 0.224113 -1.116973 1.481807 10 1 0 0.829524 -2.584028 0.623242 11 6 0 -2.126008 0.662444 -0.429995 12 1 0 -1.571348 1.257577 -1.144451 13 1 0 -2.673973 1.259999 0.285959 14 6 0 -2.125048 -0.665044 -0.430337 15 1 0 -2.672147 -1.263761 0.285308 16 1 0 -1.569527 -1.259006 -1.145099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081210 1.804412 0.000000 4 C 1.335514 2.127288 2.134124 0.000000 5 H 2.112064 2.479511 3.097478 1.094408 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 H 3.405177 4.289214 3.858650 2.162647 2.369727 8 C 3.010649 4.090086 2.809958 2.490770 3.405177 9 H 2.809959 3.847795 2.234353 2.799114 3.858650 10 H 4.090086 5.169112 3.847795 3.480635 4.289215 11 C 3.234574 3.677161 3.062730 3.554730 4.198301 12 H 2.988958 3.261105 3.183892 3.170985 3.564642 13 H 3.504140 3.757860 3.137401 4.163915 4.856421 14 C 3.802500 4.514792 3.513856 3.818924 4.557377 15 H 4.458366 5.212190 3.934941 4.587132 5.437092 16 H 4.063286 4.862419 3.970088 3.707857 4.320511 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134125 3.097479 1.081210 0.000000 10 H 2.127288 2.479512 1.080010 1.804413 0.000000 11 C 3.819132 4.557830 3.802472 3.513457 4.514871 12 H 3.708302 4.321330 4.063479 3.969811 4.862803 13 H 4.587312 5.437502 4.458157 3.934330 5.211986 14 C 3.554675 4.198357 3.234521 3.062531 3.677231 15 H 4.163662 4.856163 3.503837 3.137113 3.757526 16 H 3.170914 3.564660 2.989177 3.184015 3.261619 11 12 13 14 15 11 C 0.000000 12 H 1.082719 0.000000 13 H 1.081632 1.806062 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126074 3.100503 2.523761 1.081632 0.000000 16 H 2.124386 2.516584 3.100502 1.082719 1.806062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178929 2.2184146 1.6395962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4136567239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013688302E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133482 -0.000023247 -0.000093693 2 1 0.000011376 -0.000001617 -0.000005196 3 1 0.000006393 0.000003540 -0.000033504 4 6 0.000312320 0.000019710 0.000079258 5 1 0.000032308 -0.000003998 0.000031924 6 6 0.000312675 -0.000019502 0.000079674 7 1 0.000032312 0.000004113 0.000032199 8 6 0.000133246 0.000023567 -0.000093942 9 1 0.000006407 -0.000003593 -0.000033782 10 1 0.000011390 0.000001650 -0.000005154 11 6 -0.000424112 0.000219141 0.000019930 12 1 -0.000161802 -0.000146813 0.000311515 13 1 0.000090008 -0.000148467 -0.000310337 14 6 -0.000423790 -0.000219676 0.000019798 15 1 0.000089799 0.000148769 -0.000310270 16 1 -0.000162011 0.000146424 0.000311582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424112 RMS 0.000162586 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 = 0.333325310 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88289 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806284 1.505816 0.652371 2 1 0 0.831220 2.585075 0.620319 3 1 0 0.219922 1.117367 1.473585 4 6 0 1.435119 0.734973 -0.238661 5 1 0 2.011139 1.186024 -1.052612 6 6 0 1.436102 -0.733266 -0.238523 7 1 0 2.012948 -1.183698 -1.052233 8 6 0 0.808048 -1.504782 0.652477 9 1 0 0.220929 -1.116964 1.473450 10 1 0 0.834431 -2.584013 0.620630 11 6 0 -2.141665 0.662427 -0.429128 12 1 0 -1.554999 1.257432 -1.117997 13 1 0 -2.721755 1.259995 0.261247 14 6 0 -2.140704 -0.665046 -0.429471 15 1 0 -2.719929 -1.263811 0.260595 16 1 0 -1.553178 -1.258846 -1.118647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081252 1.804415 0.000000 4 C 1.335504 2.127303 2.134178 0.000000 5 H 2.112087 2.479567 3.097555 1.094423 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 H 3.405172 4.289238 3.858704 2.162657 2.369723 8 C 3.010598 4.090049 2.809942 2.490753 3.405172 9 H 2.809943 3.847776 2.234331 2.799152 3.858704 10 H 4.090049 5.169089 3.847775 3.480643 4.289238 11 C 3.251361 3.692690 3.066656 3.582586 4.231863 12 H 2.961682 3.237039 3.144243 3.160221 3.567452 13 H 3.558155 3.808989 3.184897 4.219616 4.912432 14 C 3.816774 4.527436 3.517269 3.844863 4.588308 15 H 4.500944 5.249189 3.972918 4.637760 5.487186 16 H 4.043133 4.846141 3.938266 3.698595 4.322743 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112088 0.000000 9 H 2.134179 3.097556 1.081253 0.000000 10 H 2.127303 2.479567 1.080023 1.804417 0.000000 11 C 3.845089 4.588817 3.816735 3.516800 4.527528 12 H 3.699060 4.323620 4.043315 3.937928 4.846535 13 H 4.637957 5.487648 4.500729 3.972249 5.249002 14 C 3.582550 4.231980 3.251293 3.066374 3.692774 15 H 4.219383 4.912235 3.557844 3.184530 3.808679 16 H 3.160166 3.567536 2.961883 3.144289 3.237566 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806555 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126147 3.100685 2.523807 1.081763 0.000000 16 H 2.124392 2.516279 3.100685 1.082935 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287123 2.1913330 1.6230224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616312898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229158154E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114772 -0.000026766 -0.000104874 2 1 0.000009511 -0.000001798 -0.000005982 3 1 0.000006195 0.000003951 -0.000036461 4 6 0.000291634 0.000022968 0.000079181 5 1 0.000029175 -0.000004550 0.000034160 6 6 0.000292069 -0.000022855 0.000079724 7 1 0.000029165 0.000004689 0.000034529 8 6 0.000114490 0.000027121 -0.000105211 9 1 0.000006230 -0.000004027 -0.000036833 10 1 0.000009528 0.000001835 -0.000005928 11 6 -0.000386045 0.000261110 0.000031766 12 1 -0.000209866 -0.000174964 0.000356562 13 1 0.000144588 -0.000177316 -0.000354490 14 6 -0.000385667 -0.000261599 0.000031618 15 1 0.000144338 0.000177721 -0.000354407 16 1 -0.000210117 0.000174481 0.000356644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386045 RMS 0.000173024 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 = 0.420337444 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806234 1.505813 0.652424 2 1 0 0.831142 2.585074 0.620360 3 1 0 0.220204 1.117365 1.473826 4 6 0 1.434753 0.734974 -0.238786 5 1 0 2.010466 1.186026 -1.052904 6 6 0 1.435736 -0.733267 -0.238648 7 1 0 2.012273 -1.183701 -1.052525 8 6 0 0.807998 -1.504780 0.652530 9 1 0 0.221213 -1.116961 1.473692 10 1 0 0.834353 -2.584012 0.620671 11 6 0 -2.141274 0.662427 -0.429064 12 1 0 -1.553648 1.257411 -1.115934 13 1 0 -2.722328 1.259986 0.259298 14 6 0 -2.140314 -0.665047 -0.429407 15 1 0 -2.720502 -1.263802 0.258646 16 1 0 -1.551827 -1.258825 -1.116584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804389 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097438 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 H 3.405124 4.289205 3.858610 2.162641 2.369728 8 C 3.010594 4.090046 2.809924 2.490735 3.405125 9 H 2.809925 3.847759 2.234327 2.799093 3.858609 10 H 4.090045 5.169086 3.847758 3.480634 4.289206 11 C 3.250957 3.692305 3.066682 3.581820 4.230873 12 H 2.959364 3.234908 3.142137 3.157985 3.565386 13 H 3.558894 3.809642 3.186521 4.219602 4.911892 14 C 3.816430 4.527123 3.517291 3.844151 4.587395 15 H 4.501521 5.249653 3.974213 4.637745 5.486700 16 H 4.041418 4.844695 3.936571 3.696676 4.321028 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097438 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804389 0.000000 11 C 3.844375 4.587903 3.816391 3.516824 4.527215 12 H 3.697140 4.321903 4.041601 3.936234 4.845088 13 H 4.637942 5.487161 4.501307 3.973546 5.249466 14 C 3.581784 4.230988 3.250889 3.066402 3.692389 15 H 4.219369 4.911694 3.558584 3.186155 3.809332 16 H 3.157928 3.565467 2.959565 3.142184 3.235433 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804739 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516237 3.099602 1.082174 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289183 2.1921101 1.6234181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2729429288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214301082E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104067 -0.000000467 -0.000083607 2 1 0.000009879 -0.000000007 -0.000006050 3 1 -0.000007248 0.000000016 -0.000018400 4 6 0.000306210 0.000000319 0.000059351 5 1 0.000041654 0.000000006 0.000016310 6 6 0.000306721 0.000000064 0.000059754 7 1 0.000041823 0.000000046 0.000016444 8 6 0.000103744 0.000000600 -0.000083842 9 1 -0.000007406 -0.000000025 -0.000018522 10 1 0.000009916 0.000000019 -0.000006019 11 6 -0.000389046 0.000000076 0.000027717 12 1 0.000037599 -0.000000755 0.000063650 13 1 -0.000103236 -0.000000416 -0.000059063 14 6 -0.000389040 -0.000000565 0.000027697 15 1 -0.000103236 0.000000303 -0.000059067 16 1 0.000037599 0.000000786 0.000063647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389046 RMS 0.000109838 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 = 0.0007624822 Magnitude of analytic gradient = 0.0007609828 Magnitude of difference = 0.0000048523 Angle between gradients (degrees)= 0.3471 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 = 0.693194045 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14410 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810122 1.505803 0.648955 2 1 0 0.835578 2.585078 0.617344 3 1 0 0.216185 1.117376 1.464774 4 6 0 1.447023 0.734984 -0.236336 5 1 0 2.030607 1.186033 -1.044902 6 6 0 1.448030 -0.733262 -0.236179 7 1 0 2.032508 -1.183682 -1.044451 8 6 0 0.811871 -1.504765 0.649050 9 1 0 0.217108 -1.116978 1.464573 10 1 0 0.838810 -2.584010 0.617672 11 6 0 -2.156580 0.662410 -0.427901 12 1 0 -1.537448 1.257271 -1.088156 13 1 0 -2.769270 1.259999 0.233821 14 6 0 -2.155620 -0.665048 -0.428245 15 1 0 -2.767444 -1.263867 0.233167 16 1 0 -1.535627 -1.258672 -1.088807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081294 1.804420 0.000000 4 C 1.335495 2.127318 2.134235 0.000000 5 H 2.112106 2.479613 3.097631 1.094438 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162665 7 H 3.405171 4.289261 3.858771 2.162666 2.369716 8 C 3.010569 4.090034 2.809960 2.490743 3.405171 9 H 2.809961 3.847794 2.234355 2.799204 3.858770 10 H 4.090034 5.169089 3.847792 3.480657 4.289261 11 C 3.266841 3.707047 3.069076 3.609421 4.264670 12 H 2.930940 3.209837 3.100363 3.147293 3.569029 13 H 3.611758 3.859774 3.232418 4.274789 4.967839 14 C 3.829958 4.539145 3.519377 3.869878 4.618578 15 H 4.543449 5.286183 4.011137 4.688024 5.536855 16 H 4.020532 4.827834 3.903233 3.687489 4.323949 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112107 0.000000 9 H 2.134237 3.097633 1.081295 0.000000 10 H 2.127318 2.479614 1.080037 1.804422 0.000000 11 C 3.870126 4.619161 3.829905 3.518817 4.539254 12 H 3.687977 4.324899 4.020700 3.902813 4.828240 13 H 4.688242 5.537385 4.543226 4.010389 5.286019 14 C 3.609409 4.264869 3.266755 3.068686 3.707151 15 H 4.274582 4.967723 3.611437 3.231947 3.859493 16 H 3.147260 3.569199 2.931119 3.100308 3.210381 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806936 0.000000 14 C 1.327459 2.124366 2.126195 0.000000 15 H 2.126196 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515944 3.100794 1.083107 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404126 2.1660952 1.6072960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244497140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718465979446E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-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 0.000103699 -0.000028964 -0.000110399 2 1 0.000008343 -0.000001895 -0.000006412 3 1 0.000006535 0.000004146 -0.000037682 4 6 0.000273967 0.000025066 0.000078512 5 1 0.000026378 -0.000004863 0.000035204 6 6 0.000274498 -0.000025071 0.000079223 7 1 0.000026342 0.000005037 0.000035698 8 6 0.000103364 0.000029386 -0.000110848 9 1 0.000006603 -0.000004251 -0.000038178 10 1 0.000008364 0.000001939 -0.000006341 11 6 -0.000358549 0.000285192 0.000038596 12 1 -0.000247165 -0.000190833 0.000374791 13 1 0.000186740 -0.000193972 -0.000372781 14 6 -0.000358150 -0.000285648 0.000038437 15 1 0.000186468 0.000194452 -0.000372693 16 1 -0.000247438 0.000190280 0.000374874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374874 RMS 0.000179148 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462340883 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810077 1.505801 0.649031 2 1 0 0.835504 2.585076 0.617405 3 1 0 0.216548 1.117375 1.465094 4 6 0 1.446583 0.734985 -0.236495 5 1 0 2.029788 1.186035 -1.045280 6 6 0 1.447589 -0.733263 -0.236338 7 1 0 2.031685 -1.183686 -1.044831 8 6 0 0.811827 -1.504763 0.649126 9 1 0 0.217474 -1.116975 1.464895 10 1 0 0.838735 -2.584009 0.617733 11 6 0 -2.156126 0.662411 -0.427829 12 1 0 -1.536055 1.257249 -1.085859 13 1 0 -2.769763 1.259988 0.231646 14 6 0 -2.155166 -0.665049 -0.428173 15 1 0 -2.767936 -1.263855 0.230992 16 1 0 -1.534234 -1.258648 -1.086510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081255 1.804392 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112021 2.479547 3.097505 1.094399 0.000000 6 C 2.490724 3.480647 2.799141 1.468248 2.162648 7 H 3.405118 4.289224 3.858669 2.162648 2.369722 8 C 3.010564 4.090031 2.809940 2.490724 3.405119 9 H 2.809941 3.847777 2.234350 2.799141 3.858668 10 H 4.090030 5.169086 3.847776 3.480647 4.289225 11 C 3.266388 3.706617 3.069158 3.608516 4.263485 12 H 2.928474 3.207574 3.098152 3.144887 3.566785 13 H 3.612463 3.860391 3.234159 4.274617 4.967061 14 C 3.829572 4.538794 3.519448 3.869034 4.617485 15 H 4.543999 5.286622 4.012532 4.687865 5.536153 16 H 4.018716 4.826304 3.901462 3.685427 4.322087 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112022 0.000000 9 H 2.134154 3.097505 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804394 0.000000 11 C 3.869281 4.618065 3.829519 3.518891 4.538902 12 H 3.685913 4.323033 4.018884 3.901045 4.826708 13 H 4.688082 5.536681 4.543778 4.011788 5.286457 14 C 3.608503 4.263680 3.266303 3.068772 3.706719 15 H 4.274410 4.966942 3.612143 3.233692 3.860110 16 H 3.144852 3.566951 2.928653 3.098099 3.208116 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804954 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125761 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515898 3.099612 1.082277 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405946 2.1669768 1.6077557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370429346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448478089E-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 0.000091597 -0.000000237 -0.000086730 2 1 0.000008708 0.000000014 -0.000006417 3 1 -0.000007790 0.000000069 -0.000018544 4 6 0.000290380 0.000000353 0.000056841 5 1 0.000039931 -0.000000003 0.000016070 6 6 0.000291025 0.000000011 0.000057355 7 1 0.000040144 0.000000054 0.000016241 8 6 0.000091193 0.000000354 -0.000087034 9 1 -0.000007988 -0.000000079 -0.000018700 10 1 0.000008756 -0.000000003 -0.000006377 11 6 -0.000361868 0.000000289 0.000033281 12 1 0.000037651 -0.000000913 0.000068710 13 1 -0.000098757 -0.000000554 -0.000063328 14 6 -0.000361872 -0.000000746 0.000033256 15 1 -0.000098759 0.000000449 -0.000063332 16 1 0.000037648 0.000000940 0.000068707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361872 RMS 0.000103686 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 = 0.0007205717 Magnitude of analytic gradient = 0.0007183606 Magnitude of difference = 0.0000063928 Angle between gradients (degrees)= 0.4777 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765982033 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40534 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813737 1.505800 0.645392 2 1 0 0.839670 2.585091 0.614181 3 1 0 0.212331 1.117408 1.455791 4 6 0 1.458705 0.734995 -0.234037 5 1 0 2.049799 1.186041 -1.037151 6 6 0 1.459742 -0.733259 -0.233856 7 1 0 2.051819 -1.183666 -1.036605 8 6 0 0.815467 -1.504757 0.645473 9 1 0 0.213143 -1.117014 1.455503 10 1 0 0.842928 -2.584018 0.614531 11 6 0 -2.171066 0.662394 -0.426500 12 1 0 -1.519954 1.257101 -1.055663 13 1 0 -2.815891 1.260006 0.204029 14 6 0 -2.170106 -0.665051 -0.426845 15 1 0 -2.814066 -1.263923 0.203372 16 1 0 -1.518135 -1.258489 -1.056317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081334 1.804426 0.000000 4 C 1.335485 2.127330 2.134293 0.000000 5 H 2.112119 2.479647 3.097702 1.094452 0.000000 6 C 2.490740 3.480675 2.799269 1.468254 2.162674 7 H 3.405171 4.289281 3.858846 2.162674 2.369708 8 C 3.010558 4.090039 2.810007 2.490740 3.405171 9 H 2.810009 3.847849 2.234423 2.799270 3.858846 10 H 4.090039 5.169110 3.847847 3.480675 4.289281 11 C 3.281667 3.720795 3.070934 3.635595 4.296836 12 H 2.898544 3.181157 3.054132 3.133700 3.570508 13 H 3.664617 3.909885 3.279842 4.328938 5.022045 14 C 3.842605 4.550374 3.521006 3.894300 4.648291 15 H 4.585597 5.322918 4.049490 4.737464 5.585553 16 H 3.996841 4.808629 3.866533 3.675826 4.325071 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112120 0.000000 9 H 2.134294 3.097705 1.081336 0.000000 10 H 2.127330 2.479648 1.080053 1.804428 0.000000 11 C 3.894577 4.648970 3.842532 3.520324 4.550505 12 H 3.676342 4.326115 3.996989 3.866006 4.809049 13 H 4.737709 5.586171 4.585363 4.048637 5.322780 14 C 3.635615 4.297141 3.281559 3.070405 3.720924 15 H 4.328765 5.022033 3.664283 3.279239 3.909642 16 H 3.133698 3.570792 2.898696 3.053945 3.181726 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807286 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126237 3.100880 2.523929 1.081899 0.000000 16 H 2.124330 2.515590 3.100880 1.083268 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526611 2.1420344 1.5921214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965772630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726364711E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000098944 -0.000029142 -0.000109426 2 1 0.000007785 -0.000001854 -0.000006459 3 1 0.000007057 0.000004048 -0.000036706 4 6 0.000258512 0.000025383 0.000076442 5 1 0.000024106 -0.000004836 0.000034580 6 6 0.000259161 -0.000025518 0.000077357 7 1 0.000024046 0.000005049 0.000035219 8 6 0.000098551 0.000029652 -0.000110003 9 1 0.000007158 -0.000004185 -0.000037342 10 1 0.000007811 0.000001906 -0.000006369 11 6 -0.000339628 0.000303012 0.000040384 12 1 -0.000283807 -0.000202436 0.000380789 13 1 0.000226956 -0.000206528 -0.000379808 14 6 -0.000339234 -0.000303444 0.000040207 15 1 0.000226672 0.000207084 -0.000379725 16 1 -0.000284090 0.000201808 0.000380858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380858 RMS 0.000184086 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 = 0.511919837 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813696 1.505798 0.645491 2 1 0 0.839596 2.585090 0.614261 3 1 0 0.212757 1.117407 1.456185 4 6 0 1.458204 0.734996 -0.234223 5 1 0 2.048862 1.186043 -1.037603 6 6 0 1.459240 -0.733260 -0.234043 7 1 0 2.050877 -1.183669 -1.037061 8 6 0 0.815427 -1.504755 0.645572 9 1 0 0.213574 -1.117013 1.455900 10 1 0 0.842853 -2.584017 0.614611 11 6 0 -2.170559 0.662395 -0.426424 12 1 0 -1.518540 1.257079 -1.053148 13 1 0 -2.816305 1.259993 0.201631 14 6 0 -2.169599 -0.665051 -0.426770 15 1 0 -2.814480 -1.263910 0.200974 16 1 0 -1.516721 -1.258466 -1.053802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081295 1.804399 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479580 3.097576 1.094413 0.000000 6 C 2.490720 3.480664 2.799207 1.468256 2.162657 7 H 3.405118 4.289244 3.858745 2.162657 2.369713 8 C 3.010554 4.090037 2.809989 2.490721 3.405119 9 H 2.809991 3.847834 2.234420 2.799207 3.858744 10 H 4.090036 5.169108 3.847832 3.480664 4.289245 11 C 3.281175 3.720324 3.071066 3.634575 4.295493 12 H 2.895956 3.178785 3.051827 3.131169 3.568144 13 H 3.665288 3.910467 3.281684 4.328628 5.021058 14 C 3.842184 4.549991 3.521121 3.893348 4.647051 15 H 4.586124 5.323333 4.050973 4.737177 5.584661 16 H 3.994946 4.807035 3.864699 3.673660 4.323109 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081296 0.000000 10 H 2.127311 2.479580 1.080054 1.804400 0.000000 11 C 3.893623 4.647725 3.842112 3.520444 4.550120 12 H 3.674174 4.324147 3.995095 3.864176 4.807454 13 H 4.737421 5.585275 4.585891 4.050126 5.323195 14 C 3.634593 4.295793 3.281067 3.070542 3.720453 15 H 4.328454 5.021042 3.664955 3.281087 3.910225 16 H 3.131165 3.568421 2.896109 3.051645 3.179352 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523904 1.081002 0.000000 16 H 2.123867 2.515545 3.099624 1.082386 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528150 2.1429955 1.5926313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101403005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706798456E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086669 -0.000000044 -0.000084816 2 1 0.000008150 0.000000032 -0.000006387 3 1 -0.000007205 0.000000120 -0.000017886 4 6 0.000275585 0.000000387 0.000054526 5 1 0.000037796 -0.000000011 0.000015469 6 6 0.000276392 -0.000000041 0.000055180 7 1 0.000038061 0.000000059 0.000015686 8 6 0.000086171 0.000000157 -0.000085197 9 1 -0.000007450 -0.000000129 -0.000018084 10 1 0.000008210 -0.000000022 -0.000006337 11 6 -0.000343162 0.000000533 0.000033666 12 1 0.000034312 -0.000001068 0.000071061 13 1 -0.000092321 -0.000000726 -0.000065771 14 6 -0.000343186 -0.000000968 0.000033617 15 1 -0.000092327 0.000000632 -0.000065780 16 1 0.000034306 0.000001089 0.000071053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343186 RMS 0.000098746 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 = 0.0006870312 Magnitude of analytic gradient = 0.0006841319 Magnitude of difference = 0.0000079500 Angle between gradients (degrees)= 0.6186 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 = 0.822222443 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66657 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817446 1.505805 0.641861 2 1 0 0.843797 2.585113 0.610995 3 1 0 0.208866 1.117462 1.446959 4 6 0 1.470272 0.735007 -0.231741 5 1 0 2.068631 1.186048 -1.029477 6 6 0 1.471349 -0.733256 -0.231528 7 1 0 2.070806 -1.183650 -1.028807 8 6 0 0.819152 -1.504757 0.641924 9 1 0 0.209536 -1.117072 1.446558 10 1 0 0.847090 -2.584034 0.611375 11 6 0 -2.185538 0.662378 -0.425123 12 1 0 -1.503944 1.256932 -1.021491 13 1 0 -2.861027 1.260012 0.172440 14 6 0 -2.184580 -0.665053 -0.425471 15 1 0 -2.859206 -1.263976 0.171777 16 1 0 -1.502129 -1.258310 -1.022151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081371 1.804431 0.000000 4 C 1.335474 2.127337 2.134350 0.000000 5 H 2.112127 2.479667 3.097768 1.094465 0.000000 6 C 2.490741 3.480695 2.799346 1.468264 2.162683 7 H 3.405174 4.289297 3.858931 2.162684 2.369699 8 C 3.010563 4.090061 2.810082 2.490742 3.405174 9 H 2.810085 3.847937 2.234534 2.799347 3.858931 10 H 4.090060 5.169147 3.847934 3.480695 4.289298 11 C 3.296625 3.734611 3.073266 3.661641 4.328675 12 H 2.866623 3.152929 3.007726 3.121229 3.573287 13 H 3.716441 3.959033 3.327005 4.381683 5.074604 14 C 3.855384 4.561678 3.523058 3.918628 4.677735 15 H 4.627141 5.359163 4.087835 4.785722 5.632868 16 H 3.973626 4.789826 3.829922 3.665137 4.327271 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 C 1.335475 2.112129 0.000000 9 H 2.134352 3.097772 1.081373 0.000000 10 H 2.127337 2.479668 1.080070 1.804434 0.000000 11 C 3.918940 4.678538 3.855285 3.522217 4.561836 12 H 3.665686 4.328433 3.973745 3.829253 4.790264 13 H 4.785999 5.633601 4.626887 4.086840 5.359056 14 C 3.661705 4.329119 3.296489 3.072557 3.734777 15 H 4.381555 5.074729 3.716091 3.326233 3.958842 16 H 3.121272 3.573722 2.866745 3.007370 3.153535 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515243 3.100903 1.083384 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650879 2.1183568 1.5771267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714309113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016512749E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099336 -0.000027857 -0.000102420 2 1 0.000007711 -0.000001734 -0.000006135 3 1 0.000007828 0.000003736 -0.000033978 4 6 0.000243682 0.000024376 0.000073041 5 1 0.000022042 -0.000004556 0.000032586 6 6 0.000244474 -0.000024659 0.000074204 7 1 0.000021955 0.000004815 0.000033396 8 6 0.000098877 0.000028480 -0.000103142 9 1 0.000007966 -0.000003908 -0.000034777 10 1 0.000007743 0.000001796 -0.000006019 11 6 -0.000326673 0.000305399 0.000037245 12 1 -0.000307121 -0.000203566 0.000365823 13 1 0.000253088 -0.000208573 -0.000366389 14 6 -0.000326344 -0.000305815 0.000037041 15 1 0.000252819 0.000209193 -0.000366332 16 1 -0.000307383 0.000202873 0.000365854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366389 RMS 0.000182858 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 = 0.553123346 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817402 1.505804 0.641972 2 1 0 0.843719 2.585113 0.611083 3 1 0 0.209324 1.117462 1.447402 4 6 0 1.469734 0.735008 -0.231949 5 1 0 2.067626 1.186050 -1.029984 6 6 0 1.470809 -0.733257 -0.231737 7 1 0 2.069793 -1.183653 -1.029318 8 6 0 0.819110 -1.504756 0.642035 9 1 0 0.210002 -1.117072 1.447005 10 1 0 0.847010 -2.584034 0.611462 11 6 0 -2.184993 0.662378 -0.425038 12 1 0 -1.502516 1.256912 -1.018798 13 1 0 -2.861388 1.259999 0.169871 14 6 0 -2.184035 -0.665053 -0.425386 15 1 0 -2.859566 -1.263962 0.169209 16 1 0 -1.500701 -1.258290 -1.019459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081335 1.804407 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479601 3.097648 1.094428 0.000000 6 C 2.490723 3.480685 2.799288 1.468265 2.162667 7 H 3.405124 4.289262 3.858836 2.162667 2.369704 8 C 3.010560 4.090060 2.810068 2.490723 3.405125 9 H 2.810070 3.847926 2.234534 2.799288 3.858835 10 H 4.090059 5.169148 3.847923 3.480685 4.289263 11 C 3.296097 3.734107 3.073416 3.660545 4.327235 12 H 2.863935 3.150468 3.005326 3.118619 3.570862 13 H 3.717095 3.959598 3.328915 4.381289 5.073489 14 C 3.854932 4.561266 3.523190 3.917604 4.676403 15 H 4.627657 5.359566 4.089382 4.785358 5.631859 16 H 3.971671 4.788185 3.828027 3.662908 4.325259 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081336 0.000000 10 H 2.127319 2.479601 1.080071 1.804408 0.000000 11 C 3.917915 4.677199 3.854835 3.522356 4.561422 12 H 3.663455 4.326414 3.971791 3.827363 4.788621 13 H 4.785634 5.632587 4.627404 4.088395 5.359459 14 C 3.660607 4.327671 3.295963 3.072716 3.734271 15 H 4.381159 5.073608 3.716747 3.328151 3.959405 16 H 3.118660 3.571288 2.864058 3.004978 3.151071 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123807 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515203 3.099638 1.082496 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652184 2.1193655 1.5776680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854634062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996791674E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087798 0.000000098 -0.000077994 2 1 0.000008077 0.000000044 -0.000005969 3 1 -0.000005646 0.000000160 -0.000016426 4 6 0.000260505 0.000000405 0.000052001 5 1 0.000035157 -0.000000014 0.000014451 6 6 0.000261512 -0.000000080 0.000052831 7 1 0.000035487 0.000000060 0.000014726 8 6 0.000087189 0.000000022 -0.000078460 9 1 -0.000005948 -0.000000166 -0.000016674 10 1 0.000008153 -0.000000033 -0.000005904 11 6 -0.000330227 0.000000789 0.000029356 12 1 0.000028183 -0.000001194 0.000070070 13 1 -0.000084052 -0.000000907 -0.000065646 14 6 -0.000330292 -0.000001213 0.000029250 15 1 -0.000084064 0.000000824 -0.000065663 16 1 0.000028168 0.000001206 0.000070052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330292 RMS 0.000094324 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 = 0.0006568270 Magnitude of analytic gradient = 0.0006534975 Magnitude of difference = 0.0000090778 Angle between gradients (degrees)= 0.7386 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 = 0.856138301 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92773 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821540 1.505815 0.638530 2 1 0 0.848241 2.585140 0.607943 3 1 0 0.206271 1.117533 1.438600 4 6 0 1.481812 0.735020 -0.229443 5 1 0 2.087001 1.186057 -1.022029 6 6 0 1.482941 -0.733254 -0.229187 7 1 0 2.089381 -1.183636 -1.021191 8 6 0 0.823215 -1.504762 0.638569 9 1 0 0.206755 -1.117146 1.438049 10 1 0 0.851580 -2.584055 0.608364 11 6 0 -2.200368 0.662361 -0.423942 12 1 0 -1.490505 1.256776 -0.986651 13 1 0 -2.904334 1.260014 0.139726 14 6 0 -2.199415 -0.665055 -0.424298 15 1 0 -2.902522 -1.264021 0.139050 16 1 0 -1.488700 -1.258149 -0.987326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081403 1.804435 0.000000 4 C 1.335463 2.127339 2.134406 0.000000 5 H 2.112129 2.479671 3.097827 1.094477 0.000000 6 C 2.490746 3.480715 2.799431 1.468275 2.162693 7 H 3.405179 4.289310 3.859023 2.162694 2.369694 8 C 3.010578 4.090094 2.810178 2.490746 3.405179 9 H 2.810181 3.848052 2.234680 2.799432 3.859022 10 H 4.090092 5.169197 3.848048 3.480714 4.289311 11 C 3.312430 3.749118 3.077038 3.688029 4.360447 12 H 2.837039 3.126822 2.963154 3.111312 3.578380 13 H 3.767142 4.007119 3.373906 4.432852 5.125287 14 C 3.868909 4.573565 3.526377 3.943300 4.707150 15 H 4.667988 5.394824 4.126164 4.832632 5.678584 16 H 3.952229 4.772531 3.794985 3.656645 4.331395 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335463 2.112132 0.000000 9 H 2.134409 3.097832 1.081406 0.000000 10 H 2.127339 2.479673 1.080088 1.804439 0.000000 11 C 3.943658 4.708116 3.868773 3.525323 4.573758 12 H 3.657233 4.332711 3.952307 3.794123 4.772988 13 H 4.832949 5.679466 4.667703 4.124973 5.394755 14 C 3.688152 4.361075 3.312263 3.076097 3.749336 15 H 4.432786 5.125594 3.766774 3.372917 4.006997 16 H 3.111421 3.579017 2.837130 2.962583 3.127486 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514925 3.100872 1.083456 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773073 2.0943932 1.5620008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428363345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346357082E-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=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102855 -0.000025163 -0.000090140 2 1 0.000007958 -0.000001545 -0.000005483 3 1 0.000008580 0.000003234 -0.000029741 4 6 0.000228492 0.000022064 0.000067977 5 1 0.000020185 -0.000004036 0.000029274 6 6 0.000229466 -0.000022520 0.000069448 7 1 0.000020069 0.000004351 0.000030291 8 6 0.000102318 0.000025926 -0.000091026 9 1 0.000008759 -0.000003445 -0.000030731 10 1 0.000008000 0.000001617 -0.000005334 11 6 -0.000316653 0.000294656 0.000030009 12 1 -0.000316101 -0.000195907 0.000335096 13 1 0.000264530 -0.000201551 -0.000337228 14 6 -0.000316463 -0.000295061 0.000029759 15 1 0.000264311 0.000202239 -0.000337227 16 1 -0.000316306 0.000195141 0.000335056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337228 RMS 0.000175876 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 = 0.580045599 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821489 1.505815 0.638638 2 1 0 0.848155 2.585142 0.608025 3 1 0 0.206719 1.117536 1.439051 4 6 0 1.481271 0.735020 -0.229660 5 1 0 2.085997 1.186059 -1.022553 6 6 0 1.482398 -0.733255 -0.229405 7 1 0 2.088366 -1.183638 -1.021722 8 6 0 0.823166 -1.504762 0.638678 9 1 0 0.207213 -1.117148 1.438506 10 1 0 0.851492 -2.584056 0.608444 11 6 0 -2.199813 0.662362 -0.423846 12 1 0 -1.489100 1.256760 -0.983847 13 1 0 -2.904654 1.260000 0.137060 14 6 0 -2.198859 -0.665056 -0.424201 15 1 0 -2.902841 -1.264007 0.136384 16 1 0 -1.487296 -1.258133 -0.984522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081371 1.804414 0.000000 4 C 1.335432 2.127322 2.134337 0.000000 5 H 2.112056 2.479611 3.097721 1.094444 0.000000 6 C 2.490730 3.480705 2.799380 1.468276 2.162679 7 H 3.405133 4.289277 3.858938 2.162678 2.369698 8 C 3.010577 4.090094 2.810169 2.490730 3.405135 9 H 2.810171 3.848045 2.234684 2.799380 3.858938 10 H 4.090093 5.169199 3.848042 3.480705 4.289280 11 C 3.311880 3.748593 3.077168 3.686918 4.358999 12 H 2.834309 3.124327 2.960679 3.108717 3.576006 13 H 3.767777 4.007666 3.375814 4.432429 5.124136 14 C 3.868438 4.573136 3.526492 3.942261 4.705810 15 H 4.668491 5.395217 4.127718 4.832240 5.677540 16 H 3.950259 4.770880 3.793046 3.654431 4.329427 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097721 1.081372 0.000000 10 H 2.127322 2.479611 1.080090 1.804416 0.000000 11 C 3.942617 4.706767 3.868304 3.525448 4.573326 12 H 3.655016 4.330733 3.950337 3.792191 4.771335 13 H 4.832555 5.678415 4.668208 4.126537 5.395147 14 C 3.687038 4.359617 3.311714 3.076239 3.748808 15 H 4.432361 5.124434 3.767411 3.374837 4.007542 16 H 3.108823 3.576631 2.834402 2.960118 3.124987 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514894 3.099653 1.082600 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774276 2.0954020 1.5625451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567594709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328155215E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092876 0.000000178 -0.000067099 2 1 0.000008327 0.000000049 -0.000005219 3 1 -0.000003398 0.000000179 -0.000014284 4 6 0.000244114 0.000000397 0.000048884 5 1 0.000032023 -0.000000012 0.000013023 6 6 0.000245368 -0.000000095 0.000049938 7 1 0.000032432 0.000000053 0.000013370 8 6 0.000092135 -0.000000040 -0.000067657 9 1 -0.000003771 -0.000000182 -0.000014593 10 1 0.000008422 -0.000000037 -0.000005134 11 6 -0.000320018 0.000000969 0.000021499 12 1 0.000020446 -0.000001238 0.000065783 13 1 -0.000074599 -0.000001029 -0.000062758 14 6 -0.000320155 -0.000001388 0.000021291 15 1 -0.000074623 0.000000958 -0.000062791 16 1 0.000020420 0.000001238 0.000065746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320155 RMS 0.000089939 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 = 0.0006263843 Magnitude of analytic gradient = 0.0006231143 Magnitude of difference = 0.0000093252 Angle between gradients (degrees)= 0.8009 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 = 0.872958568 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18881 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826253 1.505828 0.635547 2 1 0 0.853224 2.585171 0.605166 3 1 0 0.204934 1.117617 1.430999 4 6 0 1.493381 0.735033 -0.227147 5 1 0 2.104801 1.186068 -1.014953 6 6 0 1.494581 -0.733253 -0.226832 7 1 0 2.107456 -1.183625 -1.013888 8 6 0 0.827886 -1.504767 0.635556 9 1 0 0.205169 -1.117229 1.430246 10 1 0 0.856627 -2.584077 0.605644 11 6 0 -2.215842 0.662344 -0.423104 12 1 0 -1.480415 1.256640 -0.952157 13 1 0 -2.945588 1.260009 0.106633 14 6 0 -2.214898 -0.665059 -0.423473 15 1 0 -2.943793 -1.264057 0.105930 16 1 0 -1.478630 -1.258014 -0.952861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081428 1.804437 0.000000 4 C 1.335450 2.127335 2.134458 0.000000 5 H 2.112128 2.479661 3.097879 1.094488 0.000000 6 C 2.490752 3.480732 2.799520 1.468287 2.162706 7 H 3.405184 4.289319 3.859116 2.162707 2.369695 8 C 3.010595 4.090129 2.810284 2.490752 3.405185 9 H 2.810288 3.848181 2.234846 2.799521 3.859116 10 H 4.090127 5.169249 3.848176 3.480732 4.289320 11 C 3.329647 3.764807 3.083039 3.715107 4.392326 12 H 2.811337 3.104210 2.922185 3.105025 3.586461 13 H 3.816669 4.054080 3.420528 4.482349 5.173959 14 C 3.883667 4.586444 3.531655 3.968644 4.736699 15 H 4.708079 5.429837 4.164453 4.878096 5.722569 16 H 3.933745 4.757632 3.763084 3.651267 4.338015 6 7 8 9 10 6 C 0.000000 7 H 1.094490 0.000000 8 C 1.335451 2.112131 0.000000 9 H 2.134462 3.097886 1.081432 0.000000 10 H 2.127335 2.479662 1.080107 1.804442 0.000000 11 C 3.969062 4.737883 3.883479 3.530308 4.586681 12 H 3.651900 4.339531 3.933759 3.761953 4.758111 13 H 4.878462 5.723650 4.707744 4.162989 5.429811 14 C 3.715313 4.393204 3.329443 3.081794 3.765100 15 H 4.482371 5.174513 3.816283 3.419259 4.054055 16 H 3.105234 3.587377 2.811401 2.921335 3.104965 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081828 1.807700 0.000000 14 C 1.327404 2.124123 2.126219 0.000000 15 H 2.126220 3.100796 2.524066 1.081829 0.000000 16 H 2.124123 2.514655 3.100795 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889562 2.0696687 1.5465277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058664855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724367062E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107056 -0.000021471 -0.000074432 2 1 0.000008312 -0.000001316 -0.000004611 3 1 0.000009117 0.000002619 -0.000024601 4 6 0.000212118 0.000018796 0.000061300 5 1 0.000018456 -0.000003355 0.000025016 6 6 0.000213333 -0.000019454 0.000063162 7 1 0.000018312 0.000003735 0.000026286 8 6 0.000106415 0.000022407 -0.000075510 9 1 0.000009336 -0.000002875 -0.000025823 10 1 0.000008367 0.000001401 -0.000004420 11 6 -0.000306134 0.000272669 0.000020328 12 1 -0.000309716 -0.000180885 0.000293782 13 1 0.000260572 -0.000186628 -0.000297010 14 6 -0.000306184 -0.000273068 0.000020002 15 1 0.000260452 0.000187407 -0.000297102 16 1 -0.000309812 0.000180019 0.000293634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309812 RMS 0.000163717 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 = 0.587928505 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826191 1.505829 0.635641 2 1 0 0.853130 2.585173 0.605231 3 1 0 0.205338 1.117622 1.431421 4 6 0 1.492868 0.735033 -0.227361 5 1 0 2.103860 1.186069 -1.015460 6 6 0 1.494064 -0.733254 -0.227048 7 1 0 2.106501 -1.183627 -1.014403 8 6 0 0.827827 -1.504768 0.635651 9 1 0 0.205585 -1.117233 1.430677 10 1 0 0.856530 -2.584080 0.605707 11 6 0 -2.215302 0.662345 -0.422995 12 1 0 -1.479064 1.256629 -0.949307 13 1 0 -2.945886 1.259996 0.103942 14 6 0 -2.214358 -0.665059 -0.423364 15 1 0 -2.944091 -1.264043 0.103239 16 1 0 -1.477279 -1.258004 -0.950012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081402 1.804420 0.000000 4 C 1.335424 2.127320 2.134401 0.000000 5 H 2.112065 2.479608 3.097790 1.094461 0.000000 6 C 2.490738 3.480724 2.799478 1.468288 2.162693 7 H 3.405146 4.289290 3.859045 2.162693 2.369698 8 C 3.010598 4.090133 2.810280 2.490739 3.405148 9 H 2.810282 3.848180 2.234855 2.799478 3.859045 10 H 4.090131 5.169254 3.848175 3.480724 4.289293 11 C 3.329092 3.764279 3.083120 3.714038 4.390952 12 H 2.808623 3.101734 2.919658 3.102523 3.584230 13 H 3.817290 4.054616 3.422379 4.481951 5.172858 14 C 3.883193 4.586012 3.531729 3.967644 4.735426 15 H 4.708574 5.430225 4.165969 4.877726 5.721568 16 H 3.931799 4.756006 3.761119 3.649136 4.336165 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097791 1.081404 0.000000 10 H 2.127320 2.479608 1.080108 1.804423 0.000000 11 C 3.968058 4.736598 3.883007 3.530395 4.586246 12 H 3.649765 4.337668 3.931813 3.759998 4.756481 13 H 4.878089 5.722640 4.708242 4.164518 5.430198 14 C 3.714241 4.391817 3.328891 3.081891 3.764569 15 H 4.481969 5.173400 3.816907 3.421126 4.054589 16 H 3.102728 3.585130 2.808689 2.918822 3.102483 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123713 2.125800 0.000000 15 H 2.125800 3.099668 2.524040 1.081019 0.000000 16 H 2.123714 2.514633 3.099669 1.082694 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890790 2.0706325 1.5470479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191475234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708868434E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099186 0.000000186 -0.000053781 2 1 0.000008685 0.000000047 -0.000004259 3 1 -0.000000861 0.000000178 -0.000011724 4 6 0.000225784 0.000000362 0.000044923 5 1 0.000028505 -0.000000005 0.000011281 6 6 0.000227356 -0.000000088 0.000046267 7 1 0.000029018 0.000000040 0.000011718 8 6 0.000098277 -0.000000021 -0.000054446 9 1 -0.000001326 -0.000000174 -0.000012110 10 1 0.000008805 -0.000000032 -0.000004146 11 6 -0.000309249 0.000001054 0.000011959 12 1 0.000012564 -0.000001206 0.000059144 13 1 -0.000064864 -0.000001075 -0.000057716 14 6 -0.000309496 -0.000001475 0.000011585 15 1 -0.000064905 0.000001015 -0.000057775 16 1 0.000012519 0.000001193 0.000059079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309496 RMS 0.000085230 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 = 0.0005932739 Magnitude of analytic gradient = 0.0005904873 Magnitude of difference = 0.0000087764 Angle between gradients (degrees)= 0.8056 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 = 0.868937080 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 = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44983 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831714 1.505839 0.633026 2 1 0 0.858872 2.585200 0.602771 3 1 0 0.205112 1.117706 1.424384 4 6 0 1.504962 0.735046 -0.224882 5 1 0 2.121878 1.186081 -1.008406 6 6 0 1.506259 -0.733252 -0.224484 7 1 0 2.124911 -1.183620 -1.007025 8 6 0 0.833292 -1.504769 0.632995 9 1 0 0.205004 -1.117312 1.423354 10 1 0 0.862362 -2.584096 0.603334 11 6 0 -2.232075 0.662327 -0.422694 12 1 0 -1.473917 1.256528 -0.918738 13 1 0 -2.984755 1.259996 0.073751 14 6 0 -2.231148 -0.665065 -0.423090 15 1 0 -2.982993 -1.264082 0.072998 16 1 0 -1.472168 -1.257911 -0.919495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081446 1.804436 0.000000 4 C 1.335437 2.127325 2.134507 0.000000 5 H 2.112124 2.479639 3.097924 1.094498 0.000000 6 C 2.490756 3.480745 2.799606 1.468299 2.162720 7 H 3.405190 4.289324 3.859207 2.162721 2.369703 8 C 3.010609 4.090160 2.810388 2.490756 3.405191 9 H 2.810392 3.848310 2.235018 2.799608 3.859207 10 H 4.090158 5.169297 3.848303 3.480744 4.289326 11 C 3.348561 3.781927 3.091754 3.742975 4.424283 12 H 2.790352 3.085817 2.885936 3.102757 3.597603 13 H 3.865056 4.099938 3.466944 4.530156 5.220558 14 C 3.899914 4.600526 3.539321 3.994761 4.766359 15 H 4.747430 5.464207 4.202757 4.922092 5.764759 16 H 3.918738 4.745581 3.735049 3.649338 4.347203 6 7 8 9 10 6 C 0.000000 7 H 1.094501 0.000000 8 C 1.335438 2.112128 0.000000 9 H 2.134511 3.097932 1.081451 0.000000 10 H 2.127324 2.479641 1.080126 1.804442 0.000000 11 C 3.995255 4.767839 3.899648 3.537564 4.600819 12 H 3.650023 4.348987 3.918654 3.733536 4.746083 13 H 4.922518 5.766110 4.747016 4.200903 5.464230 14 C 3.743302 4.425510 3.348315 3.090100 3.782332 15 H 4.530305 5.221457 3.864655 3.465304 4.100055 16 H 3.103117 3.598911 2.790396 2.884721 3.086714 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124049 2.126178 0.000000 15 H 2.126179 3.100698 2.524079 1.081756 0.000000 16 H 2.124048 2.514440 3.100695 1.083483 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997498 2.0440255 1.5306488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580334544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000269 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155552724E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000109635 -0.000017193 -0.000057547 2 1 0.000008568 -0.000001067 -0.000003662 3 1 0.000009264 0.000001968 -0.000019171 4 6 0.000194281 0.000014959 0.000053289 5 1 0.000016832 -0.000002592 0.000020257 6 6 0.000195833 -0.000015855 0.000055664 7 1 0.000016671 0.000003051 0.000021842 8 6 0.000108841 0.000018343 -0.000058866 9 1 0.000009515 -0.000002277 -0.000020681 10 1 0.000008642 0.000001165 -0.000003417 11 6 -0.000292351 0.000245344 0.000010317 12 1 -0.000292936 -0.000162562 0.000250093 13 1 0.000246394 -0.000167815 -0.000253778 14 6 -0.000292755 -0.000245749 0.000009869 15 1 0.000246429 0.000168737 -0.000254004 16 1 -0.000292864 0.000161543 0.000249796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292936 RMS 0.000148913 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 = 0.573516029 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831645 1.505842 0.633100 2 1 0 0.858774 2.585203 0.602816 3 1 0 0.205451 1.117712 1.424756 4 6 0 1.504499 0.735046 -0.225082 5 1 0 2.121042 1.186081 -1.008869 6 6 0 1.505792 -0.733253 -0.224687 7 1 0 2.124057 -1.183621 -1.007499 8 6 0 0.833226 -1.504771 0.633071 9 1 0 0.205360 -1.117318 1.423737 10 1 0 0.862260 -2.584099 0.603376 11 6 0 -2.231573 0.662327 -0.422578 12 1 0 -1.472665 1.256521 -0.915921 13 1 0 -2.985030 1.259986 0.071109 14 6 0 -2.230647 -0.665064 -0.422974 15 1 0 -2.983269 -1.264069 0.070357 16 1 0 -1.470915 -1.257905 -0.916679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081426 1.804424 0.000000 4 C 1.335416 2.127312 2.134461 0.000000 5 H 2.112073 2.479595 3.097853 1.094477 0.000000 6 C 2.490746 3.480739 2.799575 1.468300 2.162711 7 H 3.405159 4.289300 3.859152 2.162710 2.369705 8 C 3.010613 4.090166 2.810389 2.490746 3.405162 9 H 2.810392 3.848314 2.235030 2.799575 3.859152 10 H 4.090163 5.169304 3.848308 3.480739 4.289304 11 C 3.348026 3.781419 3.091781 3.741996 4.423044 12 H 2.787736 3.083434 2.883420 3.100436 3.595599 13 H 3.865655 4.100456 3.468685 4.529809 5.219558 14 C 3.899456 4.600109 3.539346 3.993844 4.765208 15 H 4.747910 5.464585 4.204190 4.921769 5.763848 16 H 3.916873 4.744028 3.733106 3.647363 4.345541 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134462 3.097855 1.081429 0.000000 10 H 2.127312 2.479595 1.080127 1.804427 0.000000 11 C 3.994334 4.766674 3.899193 3.537606 4.600399 12 H 3.648042 4.347308 3.916790 3.731605 4.744523 13 H 4.922192 5.765187 4.747500 4.202352 5.464608 14 C 3.742318 4.424254 3.347783 3.090146 3.781820 15 H 4.529954 5.220443 3.865257 3.467063 4.100571 16 H 3.100790 3.596887 2.787783 2.882223 3.084325 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805960 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123683 2.514427 3.099684 1.082773 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998801 2.0449050 1.5311223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702505297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143003816E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000104120 0.000000146 -0.000040042 2 1 0.000008942 0.000000040 -0.000003244 3 1 0.000001555 0.000000161 -0.000009069 4 6 0.000205463 0.000000314 0.000040091 5 1 0.000024795 0.000000002 0.000009377 6 6 0.000207465 -0.000000067 0.000041828 7 1 0.000025448 0.000000025 0.000009937 8 6 0.000102976 0.000000058 -0.000040847 9 1 0.000000965 -0.000000149 -0.000009557 10 1 0.000009096 -0.000000022 -0.000003094 11 6 -0.000295267 0.000001020 0.000002756 12 1 0.000005832 -0.000001103 0.000051574 13 1 -0.000055704 -0.000001030 -0.000051609 14 6 -0.000295673 -0.000001454 0.000002139 15 1 -0.000055771 0.000000983 -0.000051707 16 1 0.000005760 0.000001076 0.000051468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295673 RMS 0.000079934 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 = 0.0005558902 Magnitude of analytic gradient = 0.0005537965 Magnitude of difference = 0.0000076817 Angle between gradients (degrees)= 0.7632 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 = 0.854649200 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71084 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837947 1.505848 0.631024 2 1 0 0.865200 2.585225 0.600815 3 1 0 0.206901 1.117794 1.418897 4 6 0 1.516484 0.735060 -0.222691 5 1 0 2.138073 1.186097 -1.002524 6 6 0 1.517919 -0.733251 -0.222173 7 1 0 2.141643 -1.183620 -1.000690 8 6 0 0.839446 -1.504764 0.630939 9 1 0 0.206308 -1.117387 1.417475 10 1 0 0.868816 -2.584107 0.601501 11 6 0 -2.249023 0.662308 -0.422734 12 1 0 -1.470783 1.256436 -0.886702 13 1 0 -3.021954 1.259979 0.041387 14 6 0 -2.248128 -0.665073 -0.423176 15 1 0 -3.020251 -1.264098 0.040547 16 1 0 -1.469095 -1.257840 -0.887552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081457 1.804431 0.000000 4 C 1.335423 2.127310 2.134550 0.000000 5 H 2.112119 2.479609 3.097962 1.094508 0.000000 6 C 2.490757 3.480752 2.799687 1.468311 2.162738 7 H 3.405195 4.289327 3.859293 2.162739 2.369721 8 C 3.010612 4.090181 2.810481 2.490758 3.405197 9 H 2.810486 3.848430 2.235181 2.799690 3.859294 10 H 4.090178 5.169334 3.848421 3.480752 4.289329 11 C 3.369177 3.800480 3.103326 3.771519 4.456133 12 H 2.774155 3.071678 2.854756 3.104273 3.611399 13 H 3.912411 4.144780 3.513297 4.576319 5.265082 14 C 3.917664 4.615821 3.549508 4.021550 4.795960 15 H 4.786121 5.497992 4.241199 4.964664 5.805149 16 H 3.907235 4.736382 3.711106 3.650668 4.358636 6 7 8 9 10 6 C 0.000000 7 H 1.094511 0.000000 8 C 1.335424 2.112124 0.000000 9 H 2.134556 3.097972 1.081464 0.000000 10 H 2.127309 2.479611 1.080144 1.804439 0.000000 11 C 4.022147 4.797858 3.917278 3.547158 4.616188 12 H 3.651410 4.360791 3.906996 3.709030 4.736902 13 H 4.965167 5.806879 4.785581 4.238769 5.498074 14 C 3.772023 4.457859 3.368880 3.101102 3.801051 15 H 4.576659 5.266480 3.912000 3.511145 4.145110 16 H 3.104864 3.613273 2.774194 2.853043 3.072799 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081684 1.807621 0.000000 14 C 1.327381 2.123986 2.126135 0.000000 15 H 2.126138 3.100602 2.524077 1.081686 0.000000 16 H 2.123985 2.514276 3.100598 1.083471 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095294 2.0175841 1.5144374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993435218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641139120E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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 0.000109271 -0.000012874 -0.000041578 2 1 0.000008591 -0.000000817 -0.000002771 3 1 0.000009039 0.000001359 -0.000014024 4 6 0.000175056 0.000011075 0.000044537 5 1 0.000015225 -0.000001843 0.000015516 6 6 0.000177096 -0.000012265 0.000047626 7 1 0.000015066 0.000002401 0.000017517 8 6 0.000108229 0.000014303 -0.000043231 9 1 0.000009305 -0.000001733 -0.000015914 10 1 0.000008692 0.000000933 -0.000002451 11 6 -0.000273988 0.000218685 0.000001774 12 1 -0.000272578 -0.000144954 0.000210577 13 1 0.000228946 -0.000149281 -0.000214194 14 6 -0.000274899 -0.000219110 0.000001137 15 1 0.000229211 0.000150439 -0.000214605 16 1 -0.000272261 0.000143682 0.000210083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274899 RMS 0.000134071 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543913015 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837874 1.505851 0.631080 2 1 0 0.865102 2.585230 0.600842 3 1 0 0.207178 1.117802 1.419216 4 6 0 1.516077 0.735060 -0.222872 5 1 0 2.137349 1.186097 -1.002936 6 6 0 1.517507 -0.733252 -0.222358 7 1 0 2.140897 -1.183621 -1.001117 8 6 0 0.839377 -1.504767 0.630997 9 1 0 0.206605 -1.117395 1.417807 10 1 0 0.868712 -2.584112 0.601525 11 6 0 -2.248570 0.662308 -0.422617 12 1 0 -1.469658 1.256431 -0.883974 13 1 0 -3.022196 1.259970 0.038840 14 6 0 -2.247674 -0.665072 -0.423059 15 1 0 -3.020493 -1.264085 0.038000 16 1 0 -1.467970 -1.257838 -0.884825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081443 1.804423 0.000000 4 C 1.335407 2.127300 2.134518 0.000000 5 H 2.112081 2.479575 3.097910 1.094492 0.000000 6 C 2.490750 3.480748 2.799666 1.468312 2.162731 7 H 3.405172 4.289308 3.859253 2.162730 2.369721 8 C 3.010619 4.090189 2.810487 2.490751 3.405175 9 H 2.810491 3.848438 2.235198 2.799666 3.859254 10 H 4.090186 5.169342 3.848430 3.480748 4.289313 11 C 3.368677 3.800006 3.103308 3.770645 4.455044 12 H 2.771697 3.069444 2.852312 3.102176 3.609653 13 H 3.912972 4.145268 3.514898 4.576019 5.264187 14 C 3.917235 4.615432 3.549495 4.020730 4.794947 15 H 4.786574 5.498351 4.242524 4.964384 5.804332 16 H 3.905491 4.734933 3.709230 3.648884 4.357188 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134519 3.097912 1.081446 0.000000 10 H 2.127299 2.479574 1.080145 1.804428 0.000000 11 C 4.021321 4.796826 3.916853 3.547167 4.615795 12 H 3.649620 4.359322 3.905252 3.707169 4.735446 13 H 4.964883 5.806047 4.786039 4.240115 5.498432 14 C 3.771143 4.456748 3.368383 3.101108 3.800572 15 H 4.576353 5.265566 3.912565 3.512770 4.145594 16 H 3.102760 3.611503 2.771739 2.850621 3.070557 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806094 0.000000 14 C 1.327381 2.123659 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123661 2.514269 3.099699 1.082838 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096630 2.0183654 1.5148570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103532447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631088692E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000106039 0.000000099 -0.000027495 2 1 0.000008959 0.000000032 -0.000002314 3 1 0.000003575 0.000000140 -0.000006580 4 6 0.000183604 0.000000265 0.000034573 5 1 0.000021078 0.000000008 0.000007462 6 6 0.000186218 -0.000000045 0.000036865 7 1 0.000021930 0.000000011 0.000008196 8 6 0.000104542 0.000000160 -0.000028502 9 1 0.000002804 -0.000000117 -0.000007214 10 1 0.000009160 -0.000000010 -0.000002112 11 6 -0.000276846 0.000000911 -0.000004647 12 1 0.000000873 -0.000000976 0.000044373 13 1 -0.000047561 -0.000000934 -0.000045526 14 6 -0.000277479 -0.000001375 -0.000005606 15 1 -0.000047663 0.000000900 -0.000045681 16 1 0.000000765 0.000000931 0.000044210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277479 RMS 0.000073928 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 = 0.0005136535 Magnitude of analytic gradient = 0.0005121890 Magnitude of difference = 0.0000065010 Angle between gradients (degrees)= 0.7075 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 = 0.848044555 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97189 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844899 1.505854 0.629553 2 1 0 0.872143 2.585248 0.599298 3 1 0 0.210295 1.117882 1.414612 4 6 0 1.527845 0.735072 -0.220624 5 1 0 2.153229 1.186114 -0.997427 6 6 0 1.529484 -0.733250 -0.219927 7 1 0 2.157594 -1.183627 -0.994920 8 6 0 0.846279 -1.504751 0.629391 9 1 0 0.208983 -1.117450 1.412609 10 1 0 0.875943 -2.584109 0.600172 11 6 0 -2.266540 0.662287 -0.423188 12 1 0 -1.470472 1.256355 -0.855921 13 1 0 -3.057415 1.259960 0.009509 14 6 0 -2.265697 -0.665084 -0.423709 15 1 0 -3.055811 -1.264106 0.008519 16 1 0 -1.468889 -1.257798 -0.856928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081462 1.804423 0.000000 4 C 1.335410 2.127291 2.134590 0.000000 5 H 2.112114 2.479574 3.097996 1.094517 0.000000 6 C 2.490755 3.480755 2.799762 1.468323 2.162758 7 H 3.405201 4.289328 3.859373 2.162759 2.369747 8 C 3.010605 4.090191 2.810560 2.490756 3.405203 9 H 2.810567 3.848536 2.235333 2.799765 3.859375 10 H 4.090186 5.169359 3.848524 3.480754 4.289332 11 C 3.391301 3.820286 3.117658 3.800485 4.487594 12 H 2.762214 3.061285 2.828334 3.108898 3.627144 13 H 3.958910 4.188754 3.559836 4.620939 5.307559 14 C 3.936767 4.632196 3.562152 4.048783 4.825245 15 H 4.824303 5.531308 4.280002 5.005909 5.843766 16 H 3.898847 4.729696 3.690990 3.654700 4.371748 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335412 2.112121 0.000000 9 H 2.134598 3.098009 1.081470 0.000000 10 H 2.127289 2.479576 1.080161 1.804433 0.000000 11 C 4.049523 4.827757 3.936194 3.558908 4.632662 12 H 3.655510 4.374437 3.898358 3.688054 4.730226 13 H 5.006513 5.846051 4.823558 4.276695 5.531460 14 C 3.801259 4.490064 3.390937 3.114600 3.821111 15 H 4.621572 5.309705 3.958498 3.556944 4.189410 16 H 3.109849 3.629865 2.762270 2.825906 3.062757 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081630 1.807586 0.000000 14 C 1.327372 2.123939 2.126098 0.000000 15 H 2.126102 3.100529 2.524067 1.081632 0.000000 16 H 2.123936 2.514153 3.100521 1.083462 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182547 1.9906302 1.4980422 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315820706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180092899E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105783 -0.000008891 -0.000027710 2 1 0.000008340 -0.000000586 -0.000002019 3 1 0.000008554 0.000000835 -0.000009464 4 6 0.000154811 0.000007510 0.000035600 5 1 0.000013565 -0.000001170 0.000011127 6 6 0.000157599 -0.000009077 0.000039722 7 1 0.000013447 0.000001856 0.000013707 8 6 0.000104337 0.000010700 -0.000029859 9 1 0.000008799 -0.000001291 -0.000011879 10 1 0.000008485 0.000000725 -0.000001593 11 6 -0.000251292 0.000197263 -0.000004413 12 1 -0.000255055 -0.000131063 0.000178804 13 1 0.000214662 -0.000134230 -0.000182025 14 6 -0.000252944 -0.000197740 -0.000005338 15 1 0.000215278 0.000135790 -0.000182695 16 1 -0.000254370 0.000129367 0.000178035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255055 RMS 0.000121179 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 = 0.580035925 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844824 1.505858 0.629597 2 1 0 0.872047 2.585253 0.599314 3 1 0 0.210521 1.117892 1.414888 4 6 0 1.527484 0.735072 -0.220789 5 1 0 2.152597 1.186113 -0.997797 6 6 0 1.529115 -0.733250 -0.220098 7 1 0 2.156932 -1.183627 -0.995309 8 6 0 0.846210 -1.504755 0.629438 9 1 0 0.209237 -1.117459 1.412904 10 1 0 0.875840 -2.584114 0.600184 11 6 0 -2.266128 0.662288 -0.423073 12 1 0 -1.469472 1.256351 -0.853284 13 1 0 -3.057611 1.259954 0.007054 14 6 0 -2.265284 -0.665084 -0.423594 15 1 0 -3.056007 -1.264094 0.006064 16 1 0 -1.467888 -1.257799 -0.854292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081453 1.804418 0.000000 4 C 1.335399 2.127283 2.134569 0.000000 5 H 2.112088 2.479549 3.097961 1.094507 0.000000 6 C 2.490751 3.480752 2.799750 1.468324 2.162753 7 H 3.405184 4.289314 3.859347 2.162752 2.369746 8 C 3.010613 4.090200 2.810571 2.490752 3.405189 9 H 2.810575 3.848548 2.235353 2.799750 3.859349 10 H 4.090196 5.169369 3.848538 3.480752 4.289320 11 C 3.390833 3.819845 3.117607 3.799698 4.486628 12 H 2.759919 3.059205 2.825979 3.107012 3.625631 13 H 3.959423 4.189201 3.561302 4.620662 5.306736 14 C 3.936366 4.631833 3.562111 4.048044 4.824346 15 H 4.824718 5.531638 4.281220 5.005649 5.843014 16 H 3.897225 4.728352 3.689193 3.653096 4.370493 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134570 3.097964 1.081458 0.000000 10 H 2.127282 2.479548 1.080162 1.804425 0.000000 11 C 4.048777 4.826833 3.935797 3.558896 4.632294 12 H 3.653897 4.373153 3.896736 3.686278 4.728872 13 H 5.006249 5.845279 4.823981 4.277944 5.531791 14 C 3.800464 4.489069 3.390474 3.114582 3.820662 15 H 4.621287 5.308856 3.959016 3.558443 4.189852 16 H 3.107954 3.628320 2.759980 2.823583 3.060666 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327372 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514150 3.099713 1.082891 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183843 1.9913284 1.4984172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415518548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171798150E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104617 0.000000085 -0.000016883 2 1 0.000008701 0.000000027 -0.000001543 3 1 0.000005122 0.000000125 -0.000004374 4 6 0.000160887 0.000000220 0.000028616 5 1 0.000017475 0.000000010 0.000005623 6 6 0.000164411 -0.000000024 0.000031736 7 1 0.000018625 0.000000000 0.000006616 8 6 0.000102570 0.000000258 -0.000018208 9 1 0.000004079 -0.000000086 -0.000005227 10 1 0.000008968 0.000000002 -0.000001264 11 6 -0.000254283 0.000000792 -0.000009713 12 1 -0.000002362 -0.000000878 0.000038237 13 1 -0.000040442 -0.000000842 -0.000040104 14 6 -0.000255244 -0.000001318 -0.000011164 15 1 -0.000040598 0.000000824 -0.000040337 16 1 -0.000002525 0.000000805 0.000037991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255244 RMS 0.000067279 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 = 0.0004671551 Magnitude of analytic gradient = 0.0004661232 Magnitude of difference = 0.0000055972 Angle between gradients (degrees)= 0.6755 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 = 0.860350214 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23300 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852497 1.505861 0.628608 2 1 0 0.879601 2.585271 0.598188 3 1 0 0.215288 1.117975 1.411595 4 6 0 1.538928 0.735085 -0.218743 5 1 0 2.167161 1.186129 -0.993256 6 6 0 1.540884 -0.733248 -0.217767 7 1 0 2.172761 -1.183641 -0.989697 8 6 0 0.853691 -1.504728 0.628328 9 1 0 0.212854 -1.117499 1.408689 10 1 0 0.883683 -2.584101 0.599360 11 6 0 -2.284444 0.662262 -0.423994 12 1 0 -1.472367 1.256271 -0.825976 13 1 0 -3.091378 1.259945 -0.022145 14 6 0 -2.283690 -0.665103 -0.424648 15 1 0 -3.089945 -1.264106 -0.023389 16 1 0 -1.470960 -1.257788 -0.827249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081461 1.804411 0.000000 4 C 1.335398 2.127270 2.134627 0.000000 5 H 2.112112 2.479537 3.098026 1.094526 0.000000 6 C 2.490751 3.480754 2.799831 1.468335 2.162780 7 H 3.405207 4.289328 3.859448 2.162781 2.369779 8 C 3.010590 4.090192 2.810630 2.490752 3.405210 9 H 2.810638 3.848632 2.235478 2.799835 3.859451 10 H 4.090186 5.169374 3.848616 3.480753 4.289333 11 C 3.414678 3.841093 3.134601 3.829570 4.518328 12 H 2.753743 3.053889 2.806071 3.115809 3.644046 13 H 4.004760 4.232018 3.606911 4.664104 5.347966 14 C 3.957032 4.649466 3.577157 4.076191 4.853911 15 H 4.862166 5.564292 4.319497 5.045928 5.880600 16 H 3.893036 4.725051 3.674250 3.660772 4.385911 6 7 8 9 10 6 C 0.000000 7 H 1.094531 0.000000 8 C 1.335400 2.112119 0.000000 9 H 2.134637 3.098042 1.081472 0.000000 10 H 2.127268 2.479539 1.080178 1.804424 0.000000 11 C 4.077145 4.857371 3.956150 3.572502 4.650071 12 H 3.661664 4.389412 3.892129 3.669943 4.725570 13 H 5.046676 5.883743 4.861081 4.314797 5.564537 14 C 3.830771 4.521960 3.414219 3.130259 3.842317 15 H 4.665208 5.351289 4.004360 3.602890 4.233193 16 H 3.117340 3.648094 2.753850 2.802558 3.055923 11 12 13 14 15 11 C 0.000000 12 H 1.083469 0.000000 13 H 1.081596 1.807583 0.000000 14 C 1.327365 2.123908 2.126071 0.000000 15 H 2.126078 3.100484 2.524052 1.081601 0.000000 16 H 2.123903 2.514060 3.100472 1.083464 1.807579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259471 1.9634828 1.4816237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9571918295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000001 0.000199 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770507848E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000099768 -0.000005383 -0.000016168 2 1 0.000007842 -0.000000389 -0.000001431 3 1 0.000007950 0.000000409 -0.000005542 4 6 0.000133984 0.000004400 0.000026759 5 1 0.000011806 -0.000000599 0.000007190 6 6 0.000137993 -0.000006458 0.000032466 7 1 0.000011815 0.000001453 0.000010603 8 6 0.000097633 0.000007729 -0.000019091 9 1 0.000008090 -0.000000961 -0.000008701 10 1 0.000008061 0.000000553 -0.000000850 11 6 -0.000225326 0.000182772 -0.000008226 12 1 -0.000243755 -0.000122015 0.000155009 13 1 0.000206782 -0.000123820 -0.000157597 14 6 -0.000228156 -0.000183346 -0.000009593 15 1 0.000207973 0.000126083 -0.000158654 16 1 -0.000242462 0.000119573 0.000153827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243755 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 = 0.575310108 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852418 1.505866 0.628644 2 1 0 0.879506 2.585276 0.598199 3 1 0 0.215476 1.117987 1.411844 4 6 0 1.538595 0.735085 -0.218899 5 1 0 2.166589 1.186128 -0.993598 6 6 0 1.540538 -0.733248 -0.217931 7 1 0 2.172143 -1.183641 -0.990069 8 6 0 0.853620 -1.504733 0.628369 9 1 0 0.213084 -1.117510 1.408967 10 1 0 0.883578 -2.584107 0.599364 11 6 0 -2.284053 0.662263 -0.423880 12 1 0 -1.471458 1.256267 -0.823376 13 1 0 -3.091523 1.259942 -0.024562 14 6 0 -2.283298 -0.665102 -0.424535 15 1 0 -3.090088 -1.264093 -0.025806 16 1 0 -1.470050 -1.257792 -0.824651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081457 1.804410 0.000000 4 C 1.335392 2.127265 2.134615 0.000000 5 H 2.112096 2.479519 3.098006 1.094521 0.000000 6 C 2.490750 3.480753 2.799827 1.468335 2.162777 7 H 3.405195 4.289317 3.859433 2.162775 2.369778 8 C 3.010600 4.090203 2.810644 2.490751 3.405202 9 H 2.810650 3.848648 2.235499 2.799827 3.859436 10 H 4.090197 5.169385 3.848634 3.480752 4.289326 11 C 3.414224 3.840668 3.134519 3.828832 4.517436 12 H 2.751557 3.051914 2.803761 3.114072 3.642703 13 H 4.005225 4.232424 3.608276 4.663822 5.347170 14 C 3.956641 4.649116 3.577089 4.075497 4.853080 15 H 4.862544 5.564594 4.320636 5.045662 5.879869 16 H 3.891494 4.723779 3.672496 3.659294 4.384795 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112096 0.000000 9 H 2.134617 3.098010 1.081463 0.000000 10 H 2.127263 2.479517 1.080179 1.804419 0.000000 11 C 4.076440 4.856502 3.955767 3.572480 4.649713 12 H 3.660172 4.388253 3.890588 3.668222 4.724284 13 H 5.046404 5.882983 4.861471 4.315983 5.564839 14 C 3.830020 4.521026 3.413772 3.130228 3.841882 15 H 4.664913 5.350454 4.004833 3.604304 4.233592 16 H 3.115589 3.646702 2.751670 2.800298 3.053931 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327365 2.123633 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082934 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260676 1.9641315 1.4819738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9664983631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763266971E-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 0.000100466 0.000000128 -0.000008189 2 1 0.000008200 0.000000028 -0.000000947 3 1 0.000006276 0.000000119 -0.000002438 4 6 0.000137892 0.000000188 0.000022393 5 1 0.000014012 0.000000006 0.000003869 6 6 0.000142841 -0.000000009 0.000026807 7 1 0.000015633 -0.000000007 0.000005271 8 6 0.000097530 0.000000349 -0.000010032 9 1 0.000004802 -0.000000059 -0.000003641 10 1 0.000008570 0.000000014 -0.000000549 11 6 -0.000228720 0.000000706 -0.000012601 12 1 -0.000004285 -0.000000847 0.000033265 13 1 -0.000034130 -0.000000794 -0.000035477 14 6 -0.000230188 -0.000001353 -0.000014795 15 1 -0.000034367 0.000000800 -0.000035831 16 1 -0.000004531 0.000000730 0.000032896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230188 RMS 0.000060194 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 = 0.0004178244 Magnitude of analytic gradient = 0.0004170328 Magnitude of difference = 0.0000051496 Angle between gradients (degrees)= 0.6984 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 = 0.867818910 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49417 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -11.49417 2 -0.04144 -11.23300 3 -0.04140 -10.97189 4 -0.04135 -10.71084 5 -0.04129 -10.44983 6 -0.04123 -10.18881 7 -0.04116 -9.92773 8 -0.04109 -9.66657 9 -0.04102 -9.40534 10 -0.04094 -9.14410 11 -0.04086 -8.88289 12 -0.04078 -8.62172 13 -0.04069 -8.36059 14 -0.04060 -8.09947 15 -0.04049 -7.83834 16 -0.04037 -7.57716 17 -0.04024 -7.31595 18 -0.04008 -7.05470 19 -0.03989 -6.79343 20 -0.03967 -6.53215 21 -0.03941 -6.27085 22 -0.03910 -6.00955 23 -0.03874 -5.74824 24 -0.03832 -5.48693 25 -0.03783 -5.22562 26 -0.03725 -4.96432 27 -0.03657 -4.70302 28 -0.03578 -4.44171 29 -0.03487 -4.18040 30 -0.03382 -3.91909 31 -0.03261 -3.65777 32 -0.03123 -3.39646 33 -0.02966 -3.13513 34 -0.02788 -2.87381 35 -0.02590 -2.61249 36 -0.02369 -2.35117 37 -0.02125 -2.08985 38 -0.01858 -1.82855 39 -0.01570 -1.56725 40 -0.01264 -1.30598 41 -0.00946 -1.04474 42 -0.00628 -0.78352 43 -0.00332 -0.52233 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52257 48 -0.01248 0.78385 49 -0.02126 1.04513 50 -0.03113 1.30640 51 -0.04158 1.56768 52 -0.05221 1.82896 53 -0.06273 2.09025 54 -0.07289 2.35154 55 -0.08243 2.61284 56 -0.09109 2.87414 57 -0.09858 3.13543 58 -0.10460 3.39667 59 -0.10886 3.65762 60 -0.11120 3.91554 61 -0.11226 4.16591 62 -0.11300 4.42655 63 -0.11358 4.68783 64 -0.11401 4.94916 65 -0.11432 5.21050 66 -0.11452 5.47184 67 -0.11462 5.73321 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852418 1.505866 0.628644 2 1 0 0.879506 2.585276 0.598199 3 1 0 0.215476 1.117987 1.411844 4 6 0 1.538595 0.735085 -0.218899 5 1 0 2.166589 1.186128 -0.993598 6 6 0 1.540538 -0.733248 -0.217931 7 1 0 2.172143 -1.183641 -0.990069 8 6 0 0.853620 -1.504733 0.628369 9 1 0 0.213084 -1.117510 1.408967 10 1 0 0.883578 -2.584107 0.599364 11 6 0 -2.284053 0.662263 -0.423880 12 1 0 -1.471458 1.256267 -0.823376 13 1 0 -3.091523 1.259942 -0.024562 14 6 0 -2.283298 -0.665102 -0.424535 15 1 0 -3.090088 -1.264093 -0.025806 16 1 0 -1.470050 -1.257792 -0.824651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081457 1.804410 0.000000 4 C 1.335392 2.127265 2.134615 0.000000 5 H 2.112096 2.479519 3.098006 1.094521 0.000000 6 C 2.490750 3.480753 2.799827 1.468335 2.162777 7 H 3.405195 4.289317 3.859433 2.162775 2.369778 8 C 3.010600 4.090203 2.810644 2.490751 3.405202 9 H 2.810650 3.848648 2.235499 2.799827 3.859436 10 H 4.090197 5.169385 3.848634 3.480752 4.289326 11 C 3.414224 3.840668 3.134519 3.828832 4.517436 12 H 2.751557 3.051914 2.803761 3.114072 3.642703 13 H 4.005225 4.232424 3.608276 4.663822 5.347170 14 C 3.956641 4.649116 3.577089 4.075497 4.853080 15 H 4.862544 5.564594 4.320636 5.045662 5.879869 16 H 3.891494 4.723779 3.672496 3.659294 4.384795 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112096 0.000000 9 H 2.134617 3.098010 1.081463 0.000000 10 H 2.127263 2.479517 1.080179 1.804419 0.000000 11 C 4.076440 4.856502 3.955767 3.572480 4.649713 12 H 3.660172 4.388253 3.890588 3.668222 4.724284 13 H 5.046404 5.882983 4.861471 4.315983 5.564839 14 C 3.830020 4.521026 3.413772 3.130228 3.841882 15 H 4.664913 5.350454 4.004833 3.604304 4.233592 16 H 3.115589 3.646702 2.751670 2.800298 3.053931 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327365 2.123633 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082934 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260676 1.9641315 1.4819738 ********************************************************************** 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 4.324441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114544 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852575 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288565 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851815 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859953 0.000000 0.000000 0.000000 14 C 0.000000 4.288597 0.000000 0.000000 15 H 0.000000 0.000000 0.859951 0.000000 16 H 0.000000 0.000000 0.000000 0.851812 Mulliken charges: 1 1 C -0.324441 2 H 0.147424 3 H 0.154837 4 C -0.114544 5 H 0.137067 6 C -0.114548 7 H 0.137068 8 C -0.324453 9 H 0.154857 10 H 0.147425 11 C -0.288565 12 H 0.148185 13 H 0.140047 14 C -0.288597 15 H 0.140049 16 H 0.148188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022180 4 C 0.022523 6 C 0.022520 8 C -0.022171 11 C -0.000333 14 C -0.000359 APT charges: 1 1 C -0.324441 2 H 0.147424 3 H 0.154837 4 C -0.114544 5 H 0.137067 6 C -0.114548 7 H 0.137068 8 C -0.324453 9 H 0.154857 10 H 0.147425 11 C -0.288565 12 H 0.148185 13 H 0.140047 14 C -0.288597 15 H 0.140049 16 H 0.148188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022180 4 C 0.022523 6 C 0.022520 8 C -0.022171 11 C -0.000333 14 C -0.000359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329664983631D+02 E-N=-2.239810898078D+02 KE=-2.079568062313D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.010 -0.014 52.733 -15.583 0.002 24.003 This type of calculation cannot be archived. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 30 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:49:27 2017.